LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.01481 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, 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 -388.82662 -388.82662 1769.8082 666.85215 666.85215 3975.7202 -388.82662 0 100 -389.45292 -389.45292 -208.11503 -354.11731 -348.18666 77.958893 -389.45292 0 200 -389.46818 -389.46818 -5.0871142 -4.2936124 -5.4167612 -5.5509689 -389.46818 0 300 -389.46883 -389.46883 -3.5223618 -40.064069 -11.505535 41.002519 -389.46883 0 400 -389.4689 -389.4689 0.15635793 0.21382713 -0.4157772 0.67102386 -389.4689 0 500 -389.4689 -389.4689 -0.38902424 0.32082545 -1.1277203 -0.36017792 -389.4689 0 600 -389.4689 -389.4689 -0.063701555 -0.10177112 0.17264233 -0.26197588 -389.4689 0 700 -389.4689 -389.4689 -0.050839548 -0.19230781 -0.053438241 0.093227403 -389.4689 0 800 -389.4689 -389.4689 -0.010081597 -0.0070843616 -0.015733655 -0.0074267749 -389.4689 0 900 -389.4689 -389.4689 -2.8483071e-05 0.00026279251 0.00014550018 -0.00049374191 -389.4689 0 978 -389.4689 -389.4689 2.2264976e-06 1.3930809e-06 5.6714461e-06 -3.8503423e-07 -389.4689 0 Loop time of 1.48882 on 1 procs for 978 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 = -388.826622767 -389.468900896 -389.468900896 Force two-norm initial, final = 5.31479 7.97501e-09 Force max component initial, final = 4.78045 6.85249e-09 Final line search alpha, max atom move = 1 6.85249e-09 Iterations, force evaluations = 978 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1516 | 1.1516 | 1.1516 | 0.0 | 77.35 Neigh | 0.21543 | 0.21543 | 0.21543 | 0.0 | 14.47 Comm | 0.035603 | 0.035603 | 0.035603 | 0.0 | 2.39 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08601 | | | 5.78 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: 19561 ave 19561 max 19561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19561 Ave neighs/atom = 168.629 Neighbor list builds = 267 Dangerous builds = 191 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978 -389.20712 -389.20712 -1081.2449 -902.49901 -882.72743 -1458.5083 -389.20712 0 1000 -389.5508 -389.5508 -376.19578 -384.23231 -494.53314 -249.82189 -389.5508 0 1100 -389.63708 -389.63708 -74.543631 -46.450324 -114.11988 -63.06069 -389.63708 0 1200 -389.64688 -389.64688 20.114992 -72.318722 90.38788 42.275817 -389.64688 0 1300 -389.64867 -389.64867 -32.126687 -33.651038 -39.814183 -22.914839 -389.64867 0 1400 -389.64973 -389.64973 -1.5767095 -5.3837282 2.1907501 -1.5371505 -389.64973 0 1500 -389.64981 -389.64981 -2.490152 -7.0385285 2.0308436 -2.4627711 -389.64981 0 1600 -389.64983 -389.64983 1.3578324 2.0264115 1.0511438 0.99594179 -389.64983 0 1700 -389.64985 -389.64985 1.5815125 1.6059303 1.547778 1.5908291 -389.64985 0 1800 -389.64986 -389.64986 0.49213762 0.70035487 0.40722957 0.36882841 -389.64986 0 1900 -389.64986 -389.64986 0.18716511 0.17388174 0.15191204 0.23570156 -389.64986 0 2000 -389.64986 -389.64986 0.33042987 0.089143644 0.56588497 0.336261 -389.64986 0 2100 -389.64986 -389.64986 0.0023876038 0.012389262 0.0039975537 -0.0092240046 -389.64986 0 2200 -389.64986 -389.64986 -0.19559181 -0.2001085 -0.16865445 -0.21801249 -389.64986 0 2300 -389.64986 -389.64986 -0.00012794166 0.012322991 -0.0036261184 -0.0090806971 -389.64986 0 2400 -389.64986 -389.64986 3.7911556e-05 3.6451658e-05 4.0944595e-05 3.6338415e-05 -389.64986 0 2500 -389.64986 -389.64986 1.2802247e-06 8.6540723e-07 3.320435e-06 -3.4516814e-07 -389.64986 0 2600 -389.64986 -389.64986 -1.7761793e-06 -1.7320113e-06 -1.5260795e-06 -2.0704471e-06 -389.64986 0 2700 -389.64986 -389.64986 1.0481285e-09 -3.3616289e-09 -1.630599e-09 8.1366135e-09 -389.64986 0 2800 -389.64986 -389.64986 7.1980231e-09 1.0717546e-08 1.8013912e-08 -7.1373885e-09 -389.64986 0 2900 -389.64986 -389.64986 3.3015236e-09 3.4407899e-09 1.9364149e-09 4.5273662e-09 -389.64986 0 2912 -389.64986 -389.64986 4.7879995e-09 4.5010711e-09 2.2890393e-09 7.5738881e-09 -389.64986 0 Loop time of 2.69164 on 1 procs for 1934 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 = -389.207123804 -389.649855614 -389.649855614 Force two-norm initial, final = 2.49455 1.16349e-11 Force max component initial, final = 1.76163 9.14613e-12 Final line search alpha, max atom move = 1 9.14613e-12 Iterations, force evaluations = 1934 3867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1746 | 2.1746 | 2.1746 | 0.0 | 80.79 Neigh | 0.21276 | 0.21276 | 0.21276 | 0.0 | 7.90 Comm | 0.08691 | 0.08691 | 0.08691 | 0.0 | 3.23 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.217 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 328 Dangerous builds = 198 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2912 -389.64986 -389.64986 4.7993878e-09 4.4994624e-09 2.2974342e-09 7.6012668e-09 -389.64986 0 2974 -389.64986 -389.64986 -1.0702305e-10 1.9418066e-10 -1.2967803e-09 7.8153055e-10 -389.64986 0 Loop time of 0.124361 on 1 procs for 62 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 = -389.649855614 -389.649855614 -389.649855614 Force two-norm initial, final = 1.13842e-11 2.1656e-12 Force max component initial, final = 9.14787e-12 1.56063e-12 Final line search alpha, max atom move = 1 1.56063e-12 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11664 | 0.11664 | 0.11664 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.05 Other | | 0.005883 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2974 -389.64029 -389.64029 28.485754 -4.0101732 34.633906 54.833529 -389.64029 0 3000 -389.64032 -389.64032 -1.2113804 -1.5675306 -1.4653298 -0.6012808 -389.64032 0 3100 -389.64032 -389.64032 -1.6418178 -1.7894892 -1.2208081 -1.9151559 -389.64032 0 3200 -389.64032 -389.64032 -0.79052433 -0.80179656 -0.80457715 -0.7651993 -389.64032 0 3300 -389.64032 -389.64032 -0.7123401 -0.88518457 -0.65523727 -0.59659847 -389.64032 0 3400 -389.64032 -389.64032 0.096990355 0.18114035 -0.0025934716 0.11242419 -389.64032 0 3500 -389.64032 -389.64032 0.0017985107 0.0036139553 -0.00075585831 0.002537435 -389.64032 0 3527 -389.64032 -389.64032 -0.027402716 -0.025693887 -0.018294501 -0.038219762 -389.64032 0 Loop time of 0.568711 on 1 procs for 553 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 = -389.640290799 -389.640319688 -389.640319688 Force two-norm initial, final = 0.0794715 6.21416e-05 Force max component initial, final = 0.0659903 4.59954e-05 Final line search alpha, max atom move = 1 4.59954e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47206 | 0.47206 | 0.47206 | 0.0 | 83.01 Neigh | 0.0050638 | 0.0050638 | 0.0050638 | 0.0 | 0.89 Comm | 0.026253 | 0.026253 | 0.026253 | 0.0 | 4.62 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.09 Other | | 0.06467 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 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 : 3527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3527 -389.61459 -389.61459 79.855879 31.347391 53.810457 154.40979 -389.61459 0 3600 -389.61479 -389.61479 -7.7413282 -7.7590298 -8.3143112 -7.1506435 -389.61479 0 3700 -389.6148 -389.6148 -0.42412572 -0.4855471 -0.25769556 -0.52913449 -389.6148 0 3800 -389.6148 -389.6148 0.21070549 0.25937145 0.32322322 0.049521787 -389.6148 0 3900 -389.6148 -389.6148 -0.015413165 -0.012428476 -0.011562743 -0.022248277 -389.6148 0 3920 -389.6148 -389.6148 0.0016860392 0.004083964 0.0021634439 -0.0011892902 -389.6148 0 Loop time of 0.3981 on 1 procs for 393 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 = -389.614585217 -389.614803464 -389.614803464 Force two-norm initial, final = 0.203979 1.14041e-05 Force max component initial, final = 0.185834 4.91575e-06 Final line search alpha, max atom move = 1 4.91575e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3294 | 0.3294 | 0.3294 | 0.0 | 82.74 Neigh | 0.020208 | 0.020208 | 0.020208 | 0.0 | 5.08 Comm | 0.012996 | 0.012996 | 0.012996 | 0.0 | 3.26 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.10 Other | | 0.03503 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3920 -389.57805 -389.57805 121.43135 61.672498 65.526012 237.09555 -389.57805 0 4000 -389.57854 -389.57854 0.56050233 1.2781332 -0.25380483 0.65717859 -389.57854 0 4100 -389.57855 -389.57855 0.91415378 1.5036243 1.5153876 -0.27655053 -389.57855 0 4200 -389.57855 -389.57855 0.56503348 -0.34417528 0.44929022 1.5899855 -389.57855 0 4300 -389.57855 -389.57855 -0.0056208721 -0.021614888 -0.070874341 0.075626612 -389.57855 0 4400 -389.57855 -389.57855 -0.022326213 -0.002498559 -0.036146167 -0.028333912 -389.57855 0 4500 -389.57855 -389.57855 -2.4175165e-05 0.00024697057 -0.00070224399 0.00038274792 -389.57855 0 4600 -389.57855 -389.57855 4.462008e-06 1.7225585e-06 5.1213286e-06 6.542137e-06 -389.57855 0 4700 -389.57855 -389.57855 -4.6038606e-08 -5.2956612e-08 2.6353923e-08 -1.1151313e-07 -389.57855 0 4714 -389.57855 -389.57855 -3.758344e-09 -2.5392469e-09 -2.9847187e-08 2.1111402e-08 -389.57855 0 Loop time of 1.1776 on 1 procs for 794 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 = -389.57804667 -389.578550814 -389.578550814 Force two-norm initial, final = 0.310251 4.67795e-11 Force max component initial, final = 0.285377 3.59334e-11 Final line search alpha, max atom move = 1 3.59334e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 87.91 Neigh | 0.01891 | 0.01891 | 0.01891 | 0.0 | 1.61 Comm | 0.038784 | 0.038784 | 0.038784 | 0.0 | 3.29 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.07 Other | | 0.08374 | | | 7.11 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: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 44 Dangerous builds = 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 : 4714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4714 -389.53628 -389.53628 150.78382 83.498354 69.270179 299.58292 -389.53628 0 4800 -389.53705 -389.53705 2.4524849 2.3421133 2.6072601 2.4080814 -389.53705 0 4900 -389.53707 -389.53707 0.54039168 1.2939037 0.70003196 -0.37276058 -389.53707 0 5000 -389.53707 -389.53707 0.91262773 1.8258327 -0.60455346 1.516604 -389.53707 0 5100 -389.53707 -389.53707 0.041106312 0.030020293 0.046546019 0.046752623 -389.53707 0 5200 -389.53707 -389.53707 0.065796342 0.096959519 0.046453665 0.053975842 -389.53707 0 5300 -389.53707 -389.53707 -0.020600315 -0.024851522 -0.029782519 -0.0071669041 -389.53707 0 5400 -389.53707 -389.53707 -0.00028668182 0.0019866556 -0.000718463 -0.0021282381 -389.53707 0 5500 -389.53707 -389.53707 -1.646026e-06 2.8602493e-06 2.7642936e-07 -8.0747567e-06 -389.53707 0 5600 -389.53707 -389.53707 -2.6195705e-08 -5.0111017e-08 -4.7243944e-08 1.8767847e-08 -389.53707 0 5698 -389.53707 -389.53707 1.1573586e-09 -9.4754521e-10 3.0499139e-09 1.3697071e-09 -389.53707 0 Loop time of 1.32935 on 1 procs for 984 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 = -389.536276047 -389.537067583 -389.537067583 Force two-norm initial, final = 0.389203 5.57496e-12 Force max component initial, final = 0.360648 3.67279e-12 Final line search alpha, max atom move = 1 3.67279e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0919 | 1.0919 | 1.0919 | 0.0 | 82.14 Neigh | 0.02817 | 0.02817 | 0.02817 | 0.0 | 2.12 Comm | 0.080215 | 0.080215 | 0.080215 | 0.0 | 6.03 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.07 Other | | 0.1278 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 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 : 5698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5698 -389.49444 -389.49444 164.98009 92.407271 64.647286 337.88571 -389.49444 0 5700 -389.49452 -389.49452 -13.516024 -4.7485132 -5.9899141 -29.809645 -389.49452 0 5800 -389.49542 -389.49542 -19.777595 -16.071466 -25.266835 -17.994485 -389.49542 0 5900 -389.49543 -389.49543 -1.1276104 -1.3042641 -0.17950939 -1.8990577 -389.49543 0 6000 -389.49543 -389.49543 -0.67566848 -0.39574371 -1.1602523 -0.47100948 -389.49543 0 6100 -389.49543 -389.49543 -0.011072987 0.90530214 -0.81334492 -0.12517618 -389.49543 0 6200 -389.49543 -389.49543 0.15600975 0.043215676 0.06125579 0.36355778 -389.49543 0 6300 -389.49543 -389.49543 0.011659684 0.10677004 0.020375889 -0.092166877 -389.49543 0 6400 -389.49543 -389.49543 0.033213465 0.054623417 0.017155224 0.027861753 -389.49543 0 6500 -389.49543 -389.49543 -0.0010732476 -0.00126083 -0.0011358264 -0.00082308634 -389.49543 0 6600 -389.49543 -389.49543 -3.0140513e-06 3.9387698e-06 2.2680819e-05 -3.5661743e-05 -389.49543 0 6700 -389.49543 -389.49543 -2.8920716e-07 -1.154421e-06 3.7438661e-07 -8.7587082e-08 -389.49543 0 6800 -389.49543 -389.49543 -3.3486688e-10 3.5255624e-09 -4.9588843e-09 4.2872121e-10 -389.49543 0 6900 -389.49543 -389.49543 1.1941237e-08 1.2980883e-08 1.2745961e-08 1.0096868e-08 -389.49543 0 6944 -389.49543 -389.49543 -2.6324866e-09 -3.658588e-09 -1.3054808e-09 -2.9333909e-09 -389.49543 0 Loop time of 1.31933 on 1 procs for 1246 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 = -389.494442895 -389.49542826 -389.49542826 Force two-norm initial, final = 0.434457 5.90757e-12 Force max component initial, final = 0.406845 4.40624e-12 Final line search alpha, max atom move = 1 4.40624e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1119 | 1.1119 | 1.1119 | 0.0 | 84.28 Neigh | 0.048137 | 0.048137 | 0.048137 | 0.0 | 3.65 Comm | 0.03556 | 0.03556 | 0.03556 | 0.0 | 2.70 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.09 Other | | 0.1222 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 84 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 : 6944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6944 -389.45665 -389.45665 163.23546 86.43628 54.008671 349.26143 -389.45665 0 7000 -389.45761 -389.45761 0.62963192 -2.1847563 4.4132942 -0.33964221 -389.45761 0 7100 -389.45767 -389.45767 0.67893772 1.9241917 0.31708432 -0.20446285 -389.45767 0 7200 -389.45767 -389.45767 1.2016345 1.0113011 0.55890894 2.0346933 -389.45767 0 7300 -389.45767 -389.45767 0.42925547 0.10676844 0.63896806 0.54202991 -389.45767 0 7400 -389.45767 -389.45767 -0.081694662 -0.11685561 -0.070879798 -0.057348578 -389.45767 0 7500 -389.45767 -389.45767 0.0027265307 -0.0044471886 0.0019539619 0.010672819 -389.45767 0 7576 -389.45767 -389.45767 -0.0010110564 0.031016544 -0.014313276 -0.019736437 -389.45767 0 Loop time of 0.984657 on 1 procs for 632 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456654121 -389.45767039 -389.45767039 Force two-norm initial, final = 0.443059 4.9923e-05 Force max component initial, final = 0.420645 3.73643e-05 Final line search alpha, max atom move = 1 3.73643e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83121 | 0.83121 | 0.83121 | 0.0 | 84.42 Neigh | 0.02251 | 0.02251 | 0.02251 | 0.0 | 2.29 Comm | 0.027152 | 0.027152 | 0.027152 | 0.0 | 2.76 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.07 Other | | 0.103 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 7576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7576 -389.42572 -389.42572 151.97444 71.795721 44.013433 340.11417 -389.42572 0 7600 -389.42639 -389.42639 2.377073 12.633123 36.64815 -42.150054 -389.42639 0 7700 -389.42662 -389.42662 -10.416229 -16.877984 -13.878238 -0.49246387 -389.42662 0 7800 -389.42662 -389.42662 0.60236436 1.5652741 -0.20413448 0.44595351 -389.42662 0 7900 -389.42662 -389.42662 0.96883196 0.8414936 -0.12503919 2.1900415 -389.42662 0 8000 -389.42662 -389.42662 0.10753825 0.11047126 0.11513375 0.097009732 -389.42662 0 8100 -389.42662 -389.42662 0.00038825988 -0.0018537383 0.0013118922 0.0017066258 -389.42662 0 8200 -389.42662 -389.42662 7.0103372e-05 -0.00031072257 0.0010369621 -0.00051592937 -389.42662 0 8300 -389.42662 -389.42662 1.3888447e-06 9.8507498e-06 5.6331363e-06 -1.1317352e-05 -389.42662 0 8400 -389.42662 -389.42662 -2.5925053e-08 1.8985131e-08 -3.9178142e-08 -5.7582148e-08 -389.42662 0 8402 -389.42662 -389.42662 -7.9887877e-09 -7.7228788e-09 -8.6256652e-09 -7.6178191e-09 -389.42662 0 Loop time of 1.68459 on 1 procs for 826 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 = -389.425716389 -389.426622769 -389.426622769 Force two-norm initial, final = 0.425891 2.02713e-11 Force max component initial, final = 0.409731 1.03956e-11 Final line search alpha, max atom move = 1 1.03956e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4272 | 1.4272 | 1.4272 | 0.0 | 84.72 Neigh | 0.081567 | 0.081567 | 0.081567 | 0.0 | 4.84 Comm | 0.048479 | 0.048479 | 0.048479 | 0.0 | 2.88 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.05 Other | | 0.1264 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 88 Dangerous builds = 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 : 8402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8402 -389.40329 -389.40329 133.96526 50.943587 36.491032 314.46117 -389.40329 0 8500 -389.40399 -389.40399 -13.853527 -14.298088 -14.515795 -12.746698 -389.40399 0 8600 -389.404 -389.404 0.52078021 0.048886228 0.8093521 0.70410231 -389.404 0 8700 -389.404 -389.404 0.31407705 0.26706811 0.29156668 0.38359636 -389.404 0 8800 -389.404 -389.404 -0.17955752 -0.30795737 -0.056871617 -0.17384357 -389.404 0 8900 -389.404 -389.404 -0.024025219 -0.0071842609 -0.021831851 -0.043059544 -389.404 0 9000 -389.404 -389.404 -4.6819029e-05 -4.6076904e-05 -4.9532157e-05 -4.4848025e-05 -389.404 0 9100 -389.404 -389.404 5.2890858e-07 9.2346058e-08 9.0870413e-07 5.8567555e-07 -389.404 0 9200 -389.404 -389.404 3.5621899e-08 3.5799276e-08 3.0057564e-08 4.1008856e-08 -389.404 0 9223 -389.404 -389.404 -1.1821257e-09 6.5455889e-10 -3.4784221e-09 -7.2251407e-10 -389.404 0 Loop time of 1.46136 on 1 procs for 821 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 = -389.40329178 -389.403996872 -389.403996872 Force two-norm initial, final = 0.388957 1.00255e-11 Force max component initial, final = 0.37892 4.19303e-12 Final line search alpha, max atom move = 1 4.19303e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.227 | 1.227 | 1.227 | 0.0 | 83.96 Neigh | 0.079039 | 0.079039 | 0.079039 | 0.0 | 5.41 Comm | 0.049995 | 0.049995 | 0.049995 | 0.0 | 3.42 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.06 Other | | 0.1043 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 9223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9223 -389.38999 -389.38999 110.61178 25.422277 31.450253 274.96281 -389.38999 0 9300 -389.39046 -389.39046 -5.9132799 -13.907535 -2.1388629 -1.6934421 -389.39046 0 9400 -389.39046 -389.39046 -2.7806823 -1.009873 -1.8323004 -5.4998736 -389.39046 0 9500 -389.39047 -389.39047 -2.1574422 -3.8460321 -2.6454089 0.019114378 -389.39047 0 9600 -389.39047 -389.39047 0.73754596 1.7709706 0.81717431 -0.37550706 -389.39047 0 9700 -389.39047 -389.39047 0.00091724214 0.0067961862 0.026173749 -0.030218208 -389.39047 0 9800 -389.39047 -389.39047 7.6155694e-05 0.0062156458 0.01118172 -0.017168899 -389.39047 0 9900 -389.39047 -389.39047 0.0010532859 0.00051382909 -0.00020853103 0.0028545596 -389.39047 0 10000 -389.39047 -389.39047 1.5439718e-08 4.6322576e-07 -5.8484557e-07 1.6793897e-07 -389.39047 0 10100 -389.39047 -389.39047 7.007828e-09 4.0166849e-08 -6.1041221e-09 -1.3039243e-08 -389.39047 0 10155 -389.39047 -389.39047 1.4737612e-08 1.8557954e-08 1.5612685e-08 1.0042196e-08 -389.39047 0 Loop time of 1.67621 on 1 procs for 932 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 = -389.389994492 -389.390469859 -389.390469859 Force two-norm initial, final = 0.336574 3.19395e-11 Force max component initial, final = 0.331398 2.23717e-11 Final line search alpha, max atom move = 1 2.23717e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4371 | 1.4371 | 1.4371 | 0.0 | 85.74 Neigh | 0.022432 | 0.022432 | 0.022432 | 0.0 | 1.34 Comm | 0.057848 | 0.057848 | 0.057848 | 0.0 | 3.45 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.07 Other | | 0.1575 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 10155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10155 -389.38556 -389.38556 83.531565 -2.698686 27.76664 225.52674 -389.38556 0 10200 -389.38581 -389.38581 5.4198737 3.1040926 5.8426768 7.3128518 -389.38581 0 10300 -389.38584 -389.38584 0.33919398 1.1270813 0.05657825 -0.16607759 -389.38584 0 10400 -389.38584 -389.38584 0.23058397 0.05657131 0.14724398 0.48793662 -389.38584 0 10500 -389.38584 -389.38584 0.05868579 -0.0096854499 0.10445198 0.081290835 -389.38584 0 10600 -389.38584 -389.38584 -0.00064653173 0.0020686262 -0.0013864768 -0.0026217446 -389.38584 0 10700 -389.38584 -389.38584 0.00018542094 0.00017787738 0.00021808978 0.00016029567 -389.38584 0 10800 -389.38584 -389.38584 -2.321361e-06 -2.2037717e-06 -3.1895909e-06 -1.5707205e-06 -389.38584 0 10900 -389.38584 -389.38584 1.2595598e-08 5.5148265e-09 -4.3979472e-09 3.6669915e-08 -389.38584 0 10918 -389.38584 -389.38584 1.1398034e-08 5.2173958e-09 1.1881566e-08 1.7095141e-08 -389.38584 0 Loop time of 1.84712 on 1 procs for 763 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 = -389.385556111 -389.385839676 -389.385839676 Force two-norm initial, final = 0.275195 2.90109e-11 Force max component initial, final = 0.271866 2.06048e-11 Final line search alpha, max atom move = 1 2.06048e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.549 | 1.549 | 1.549 | 0.0 | 83.86 Neigh | 0.044028 | 0.044028 | 0.044028 | 0.0 | 2.38 Comm | 0.026985 | 0.026985 | 0.026985 | 0.0 | 1.46 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.013084 | 0.013084 | 0.013084 | 0.0 | 0.71 Other | | 0.2139 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 10918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10918 -389.38902 -389.38902 55.058723 -30.549285 24.797644 170.92781 -389.38902 0 11000 -389.38918 -389.38918 -0.92279926 -1.2895292 -2.2329455 0.75407685 -389.38918 0 11100 -389.38919 -389.38919 -0.6993109 -0.34944687 -1.3616907 -0.38679514 -389.38919 0 11200 -389.38919 -389.38919 -0.53847175 -0.60618445 -0.35092262 -0.65830817 -389.38919 0 11300 -389.38919 -389.38919 -1.6115546 -0.86759957 -1.6987643 -2.2682999 -389.38919 0 11400 -389.38919 -389.38919 -0.03104664 -0.069991201 -0.03749727 0.01434855 -389.38919 0 11500 -389.38919 -389.38919 -0.0130941 -0.027778328 -0.0070690811 -0.004434892 -389.38919 0 11515 -389.38919 -389.38919 0.024110504 0.062988541 -0.006289973 0.015632944 -389.38919 0 Loop time of 1.32372 on 1 procs for 597 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 = -389.389020958 -389.389188475 -389.389188475 Force two-norm initial, final = 0.21341 8.75135e-05 Force max component initial, final = 0.206077 7.59554e-05 Final line search alpha, max atom move = 1 7.59554e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1624 | 1.1624 | 1.1624 | 0.0 | 87.81 Neigh | 0.034747 | 0.034747 | 0.034747 | 0.0 | 2.62 Comm | 0.035022 | 0.035022 | 0.035022 | 0.0 | 2.65 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.05 Other | | 0.09071 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 41 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 : 11515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11515 -389.39885 -389.39885 27.649747 -55.152446 21.712157 116.38953 -389.39885 0 11600 -389.39897 -389.39897 3.4102919 0.43684973 3.9249427 5.8690831 -389.39897 0 11700 -389.39898 -389.39898 -0.29035839 -0.69081523 0.079683087 -0.25994301 -389.39898 0 11800 -389.39898 -389.39898 -0.00068623355 -0.00069276493 -0.00064011633 -0.00072581939 -389.39898 0 11900 -389.39898 -389.39898 -9.2746889e-05 -0.00010563109 -0.00010669489 -6.5914693e-05 -389.39898 0 11956 -389.39898 -389.39898 -8.9277179e-08 1.9389913e-08 1.703851e-08 -3.0425996e-07 -389.39898 0 Loop time of 0.964239 on 1 procs for 441 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 = -389.398852172 -389.398976779 -389.398976779 Force two-norm initial, final = 0.161392 1.91318e-09 Force max component initial, final = 0.140336 3.92846e-10 Final line search alpha, max atom move = 1 3.92846e-10 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80126 | 0.80126 | 0.80126 | 0.0 | 83.10 Neigh | 0.03212 | 0.03212 | 0.03212 | 0.0 | 3.33 Comm | 0.074507 | 0.074507 | 0.074507 | 0.0 | 7.73 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.05 Other | | 0.05577 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 11956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11956 -389.41294 -389.41294 4.1149067 -73.548166 18.992982 66.899904 -389.41294 0 12000 -389.41305 -389.41305 -2.9225754 -3.4530808 -0.28465663 -5.0299888 -389.41305 0 12100 -389.41305 -389.41305 -1.6959386 -3.2179834 -1.2601946 -0.60963787 -389.41305 0 12200 -389.41305 -389.41305 -1.3031636 -1.8604845 -1.6929317 -0.35607455 -389.41305 0 12300 -389.41305 -389.41305 -0.92270169 -1.4941709 -1.0851704 -0.18876377 -389.41305 0 12400 -389.41305 -389.41305 0.00035342217 -0.00042032914 0.00067325637 0.00080733929 -389.41305 0 12500 -389.41305 -389.41305 -0.00013466076 0.00019922801 -0.00028323026 -0.00031998003 -389.41305 0 12524 -389.41305 -389.41305 -0.00011076832 -0.00011440839 -4.9731389e-05 -0.00016816518 -389.41305 0 Loop time of 1.24334 on 1 procs for 568 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 = -389.412935001 -389.413054722 -389.413054722 Force two-norm initial, final = 0.128394 2.5456e-07 Force max component initial, final = 0.088684 2.02754e-07 Final line search alpha, max atom move = 1 2.02754e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0654 | 1.0654 | 1.0654 | 0.0 | 85.69 Neigh | 0.0037377 | 0.0037377 | 0.0037377 | 0.0 | 0.30 Comm | 0.058091 | 0.058091 | 0.058091 | 0.0 | 4.67 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.016804 | 0.016804 | 0.016804 | 0.0 | 1.35 Other | | 0.09913 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 12524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12524 -389.42847 -389.42847 -11.754191 -81.509143 19.663536 26.583035 -389.42847 0 12600 -389.42859 -389.42859 0.30709241 -0.36529604 0.62378877 0.66278449 -389.42859 0 12700 -389.42859 -389.42859 0.16563392 0.66535501 -0.17804345 0.0095902076 -389.42859 0 12800 -389.42859 -389.42859 0.045108152 0.066334738 0.021812398 0.04717732 -389.42859 0 12900 -389.42859 -389.42859 -0.23730447 -0.26737172 -0.23046858 -0.21407313 -389.42859 0 13000 -389.42859 -389.42859 7.4873593e-05 -0.00088534693 0.0028051134 -0.0016951457 -389.42859 0 13100 -389.42859 -389.42859 2.6813194e-05 1.8114915e-05 2.7003129e-05 3.5321539e-05 -389.42859 0 13200 -389.42859 -389.42859 -2.5188994e-07 -2.7365509e-07 -2.0470969e-07 -2.7730504e-07 -389.42859 0 13297 -389.42859 -389.42859 -6.863151e-09 -4.4678261e-09 -1.1348997e-08 -4.7726304e-09 -389.42859 0 Loop time of 1.63383 on 1 procs for 773 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 = -389.428474645 -389.428586475 -389.428586475 Force two-norm initial, final = 0.113059 1.68704e-11 Force max component initial, final = 0.0982837 1.36836e-11 Final line search alpha, max atom move = 1 1.36836e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4405 | 1.4405 | 1.4405 | 0.0 | 88.17 Neigh | 0.02187 | 0.02187 | 0.02187 | 0.0 | 1.34 Comm | 0.023134 | 0.023134 | 0.023134 | 0.0 | 1.42 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.05 Other | | 0.1473 | | | 9.01 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: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13297 -389.44199 -389.44199 -17.811945 -77.887613 24.327302 0.1244758 -389.44199 0 13300 -389.44201 -389.44201 21.253621 79.002985 -23.727518 8.485395 -389.44201 0 13400 -389.44207 -389.44207 -0.15916229 0.15838048 -0.39891589 -0.23695145 -389.44207 0 13500 -389.44207 -389.44207 -0.055100856 -0.035681705 0.0043851613 -0.13400602 -389.44207 0 13600 -389.44207 -389.44207 -0.066243215 -0.042650058 -0.024656647 -0.13142294 -389.44207 0 13700 -389.44207 -389.44207 -0.010374898 -0.019622663 -0.0096395865 -0.0018624459 -389.44207 0 13800 -389.44207 -389.44207 -7.185578e-06 -4.4290572e-06 -7.8829582e-06 -9.2447185e-06 -389.44207 0 13900 -389.44207 -389.44207 -7.9432452e-09 9.4077421e-08 -5.2095257e-08 -6.5811899e-08 -389.44207 0 14000 -389.44207 -389.44207 2.7548654e-10 1.4579731e-08 -1.6370878e-08 2.6176061e-09 -389.44207 0 14004 -389.44207 -389.44207 -5.256281e-09 -3.2574744e-09 -8.0414908e-09 -4.4698778e-09 -389.44207 0 Loop time of 1.49834 on 1 procs for 707 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 = -389.441994576 -389.442072389 -389.442072389 Force two-norm initial, final = 0.10339 1.28404e-11 Force max component initial, final = 0.093915 9.69531e-12 Final line search alpha, max atom move = 1 9.69531e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2855 | 1.2855 | 1.2855 | 0.0 | 85.80 Neigh | 0.0023272 | 0.0023272 | 0.0023272 | 0.0 | 0.16 Comm | 0.050041 | 0.050041 | 0.050041 | 0.0 | 3.34 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.05 Other | | 0.1595 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 14004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14004 -389.44963 -389.44963 -12.263304 -62.198805 32.982304 -7.5734103 -389.44963 0 14100 -389.44966 -389.44966 -0.19277441 -0.20644307 -0.13931077 -0.23256938 -389.44966 0 14200 -389.44966 -389.44966 -0.0028284792 -0.0056888562 -0.00024102419 -0.0025555571 -389.44966 0 14300 -389.44966 -389.44966 -0.00025933412 -0.00029540501 -0.00024408708 -0.00023851028 -389.44966 0 14400 -389.44966 -389.44966 4.3719291e-07 5.3013191e-07 5.3253485e-07 2.4891199e-07 -389.44966 0 14448 -389.44966 -389.44966 -1.1967118e-08 -2.3658845e-08 5.446456e-08 -6.6707069e-08 -389.44966 0 Loop time of 0.877211 on 1 procs for 444 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 = -389.449629315 -389.44965586 -389.44965586 Force two-norm initial, final = 0.0870782 1.0962e-10 Force max component initial, final = 0.0749956 8.04297e-11 Final line search alpha, max atom move = 1 8.04297e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76733 | 0.76733 | 0.76733 | 0.0 | 87.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012383 | 0.012383 | 0.012383 | 0.0 | 1.41 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.06 Other | | 0.09694 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 14448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14448 -389.44753 -389.44753 3.8922654 -38.343845 45.831795 4.1888464 -389.44753 0 14500 -389.44753 -389.44753 -0.0015830663 0.0073826455 -0.026358011 0.014226166 -389.44753 0 14600 -389.44753 -389.44753 -0.0050260541 -0.0090688292 -0.0010348831 -0.00497445 -389.44753 0 14700 -389.44753 -389.44753 -3.4791799e-05 -2.6936987e-05 -8.1366612e-05 3.9282038e-06 -389.44753 0 14800 -389.44753 -389.44753 -1.0965161e-08 1.8588278e-09 -2.9504611e-09 -3.1803851e-08 -389.44753 0 14900 -389.44753 -389.44753 -4.431728e-09 -8.3843446e-10 -5.7855432e-09 -6.6712062e-09 -389.44753 0 14977 -389.44753 -389.44753 7.2341234e-10 -6.2542179e-10 6.5243342e-09 -3.7286753e-09 -389.44753 0 Loop time of 1.08376 on 1 procs for 529 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 = -389.447529467 -389.447534712 -389.447534712 Force two-norm initial, final = 0.0723697 9.69172e-12 Force max component initial, final = 0.0552601 7.86598e-12 Final line search alpha, max atom move = 1 7.86598e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93346 | 0.93346 | 0.93346 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031357 | 0.031357 | 0.031357 | 0.0 | 2.89 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.05 Other | | 0.1182 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 14977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14977 -389.43235 -389.43235 28.737386 -11.780805 62.893636 35.099328 -389.43235 0 15000 -389.43244 -389.43244 10.665579 5.6384849 15.495745 10.862508 -389.43244 0 15100 -389.43244 -389.43244 0.98605818 0.96173065 1.4738903 0.52255358 -389.43244 0 15200 -389.43244 -389.43244 0.5457329 0.59360478 0.73562362 0.30797032 -389.43244 0 15300 -389.43244 -389.43244 0.41808404 0.66374423 0.53407219 0.0564357 -389.43244 0 15400 -389.43244 -389.43244 -0.015338742 -0.012735588 -0.014406684 -0.018873954 -389.43244 0 15467 -389.43244 -389.43244 -0.00011170579 -0.0011210981 -0.00017872984 0.00096471054 -389.43244 0 Loop time of 1.02127 on 1 procs for 490 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 = -389.432349971 -389.432442945 -389.432442945 Force two-norm initial, final = 0.0938399 2.21608e-06 Force max component initial, final = 0.0758324 1.35188e-06 Final line search alpha, max atom move = 1 1.35188e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91161 | 0.91161 | 0.91161 | 0.0 | 89.26 Neigh | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.09 Comm | 0.02994 | 0.02994 | 0.02994 | 0.0 | 2.93 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.05 Other | | 0.07814 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 15467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15467 -389.40179 -389.40179 59.570341 10.919795 83.729516 84.061712 -389.40179 0 15500 -389.40217 -389.40217 -0.96835818 2.0156986 -1.8066997 -3.1140734 -389.40217 0 15600 -389.40219 -389.40219 -1.4446262 -0.86705539 -0.56982754 -2.8969956 -389.40219 0 15700 -389.40219 -389.40219 -0.027926263 -0.042150792 -0.024182167 -0.017445831 -389.40219 0 15800 -389.40219 -389.40219 -0.0065258582 -0.0079829059 -0.0087776525 -0.0028170162 -389.40219 0 15900 -389.40219 -389.40219 -0.0012205185 -0.0017510304 -0.00089721508 -0.00101331 -389.40219 0 15928 -389.40219 -389.40219 -2.7034624e-07 -1.1349093e-07 1.3540991e-06 -2.0516468e-06 -389.40219 0 Loop time of 1.03355 on 1 procs for 461 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 = -389.40179342 -389.402187068 -389.402187068 Force two-norm initial, final = 0.158024 2.49185e-08 Force max component initial, final = 0.10136 5.45332e-09 Final line search alpha, max atom move = 1 5.45332e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82632 | 0.82632 | 0.82632 | 0.0 | 79.95 Neigh | 0.042707 | 0.042707 | 0.042707 | 0.0 | 4.13 Comm | 0.042984 | 0.042984 | 0.042984 | 0.0 | 4.16 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.05 Other | | 0.1208 | | | 11.69 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: 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 : 15928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15928 -389.35514 -389.35514 93.643273 23.739268 107.28509 149.90546 -389.35514 0 16000 -389.35614 -389.35614 6.5175424 -0.54477801 1.4157774 18.681628 -389.35614 0 16100 -389.35616 -389.35616 2.3325383 5.806081 -0.24276614 1.4343002 -389.35616 0 16200 -389.35616 -389.35616 1.8532349 0.34384263 3.8153398 1.4005222 -389.35616 0 16300 -389.35616 -389.35616 -0.099983277 -0.059171884 0.064622357 -0.3054003 -389.35616 0 16400 -389.35616 -389.35616 -0.0074004285 -0.13671203 0.033823624 0.080687117 -389.35616 0 16500 -389.35616 -389.35616 0.00014039795 0.00039432859 0.00019849356 -0.0001716283 -389.35616 0 16600 -389.35616 -389.35616 2.559679e-05 8.5135368e-05 -0.00011427748 0.00010593248 -389.35616 0 16700 -389.35616 -389.35616 2.895505e-09 -3.0462836e-07 2.4371563e-07 6.9599242e-08 -389.35616 0 16800 -389.35616 -389.35616 -7.2055635e-09 -1.0036553e-08 -5.893033e-09 -5.6871047e-09 -389.35616 0 16811 -389.35616 -389.35616 -8.0927049e-09 -2.4076388e-08 -4.7560339e-09 4.5543071e-09 -389.35616 0 Loop time of 1.97373 on 1 procs for 883 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 = -389.355135312 -389.35616497 -389.35616497 Force two-norm initial, final = 0.246498 3.12184e-11 Force max component initial, final = 0.180772 2.90423e-11 Final line search alpha, max atom move = 1 2.90423e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.631 | 1.631 | 1.631 | 0.0 | 82.64 Neigh | 0.073668 | 0.073668 | 0.073668 | 0.0 | 3.73 Comm | 0.02911 | 0.02911 | 0.02911 | 0.0 | 1.47 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.05 Other | | 0.2387 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 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 : 16811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16811 -389.29372 -389.29372 136.16928 41.03375 132.52888 234.94521 -389.29372 0 16900 -389.29586 -389.29586 4.0107596 15.874774 -6.9273146 3.0848195 -389.29586 0 17000 -389.29588 -389.29588 0.046147368 -1.2482114 1.8760582 -0.48940464 -389.29588 0 17100 -389.29588 -389.29588 0.1361049 0.16515784 0.025657874 0.21749898 -389.29588 0 17200 -389.29588 -389.29588 -0.0004341266 0.0871903 -0.077498743 -0.010993936 -389.29588 0 17300 -389.29588 -389.29588 2.1433117e-05 -1.5820552e-05 0.00012577261 -4.5652703e-05 -389.29588 0 17400 -389.29588 -389.29588 1.3250262e-08 -6.4557623e-07 -1.9308977e-06 2.6162248e-06 -389.29588 0 17500 -389.29588 -389.29588 -3.7487668e-07 -8.0335248e-07 6.1050694e-07 -9.317845e-07 -389.29588 0 17600 -389.29588 -389.29588 5.5707802e-08 6.6847156e-08 3.8583369e-08 6.1692881e-08 -389.29588 0 17700 -389.29588 -389.29588 -4.9746291e-10 6.0641523e-10 -3.2791523e-09 1.1803483e-09 -389.29588 0 17758 -389.29588 -389.29588 -4.5884537e-09 -2.2779401e-09 -6.0201514e-09 -5.4672698e-09 -389.29588 0 Loop time of 2.11315 on 1 procs for 947 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 = -389.293719605 -389.295884518 -389.295884518 Force two-norm initial, final = 0.358334 1.10759e-11 Force max component initial, final = 0.283373 7.26178e-12 Final line search alpha, max atom move = 1 7.26178e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7645 | 1.7645 | 1.7645 | 0.0 | 83.50 Neigh | 0.063468 | 0.063468 | 0.063468 | 0.0 | 3.00 Comm | 0.092726 | 0.092726 | 0.092726 | 0.0 | 4.39 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.05 Other | | 0.1912 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 17758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17758 -389.22163 -389.22163 191.17433 79.30938 157.82365 336.38995 -389.22163 0 17800 -389.22542 -389.22542 39.270045 45.21967 24.099321 48.491143 -389.22542 0 17900 -389.22559 -389.22559 -4.0028402 -1.8647944 -7.17039 -2.973336 -389.22559 0 18000 -389.2256 -389.2256 -1.2704373 -0.54678673 -2.2733262 -0.99119899 -389.2256 0 18100 -389.2256 -389.2256 -0.53931844 -1.4854303 0.25396865 -0.38649362 -389.2256 0 18200 -389.2256 -389.2256 -0.0061792486 -0.019416503 -0.017604138 0.018482895 -389.2256 0 18300 -389.2256 -389.2256 0.014971748 0.008128329 0.012952466 0.023834448 -389.2256 0 18400 -389.2256 -389.2256 0.0013468977 0.0013439402 0.0014497835 0.0012469694 -389.2256 0 18500 -389.2256 -389.2256 3.2014242e-05 -0.00012814884 0.00017290049 5.1291079e-05 -389.2256 0 18559 -389.2256 -389.2256 3.8059524e-08 1.6678066e-07 -2.7974696e-08 -2.4627386e-08 -389.2256 0 Loop time of 1.77647 on 1 procs for 801 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 = -389.221633265 -389.225599907 -389.225599907 Force two-norm initial, final = 0.492949 2.56649e-10 Force max component initial, final = 0.405839 2.01336e-10 Final line search alpha, max atom move = 1 2.01336e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5311 | 1.5311 | 1.5311 | 0.0 | 86.19 Neigh | 0.034526 | 0.034526 | 0.034526 | 0.0 | 1.94 Comm | 0.042416 | 0.042416 | 0.042416 | 0.0 | 2.39 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.05 Other | | 0.1673 | | | 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: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 75 Dangerous builds = 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 : 18559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18559 -389.14606 -389.14606 253.24759 135.3015 179.87701 444.56427 -389.14606 0 18600 -389.1521 -389.1521 21.351773 49.146 -5.2598264 20.169144 -389.1521 0 18700 -389.1525 -389.1525 -5.3664504 1.5591486 -3.6293604 -14.029139 -389.1525 0 18800 -389.15251 -389.15251 -0.069585359 -0.10452898 -0.0076812331 -0.09654586 -389.15251 0 18900 -389.15251 -389.15251 -0.12054857 -0.10547303 -0.080033254 -0.17613942 -389.15251 0 19000 -389.15251 -389.15251 0.0024180159 0.002442858 0.0040146247 0.00079656497 -389.15251 0 19100 -389.15251 -389.15251 -8.5963996e-08 -2.5419848e-07 -2.2600899e-07 2.2231548e-07 -389.15251 0 19200 -389.15251 -389.15251 7.1632913e-09 -1.7461879e-08 -3.2668005e-09 4.2218554e-08 -389.15251 0 19300 -389.15251 -389.15251 1.0996992e-08 6.1895276e-09 1.3316229e-08 1.3485219e-08 -389.15251 0 19317 -389.15251 -389.15251 -1.9459255e-09 3.306528e-11 -2.0136567e-09 -3.8571851e-09 -389.15251 0 Loop time of 1.47659 on 1 procs for 758 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 = -389.146058587 -389.152508336 -389.152508336 Force two-norm initial, final = 0.639356 6.79739e-12 Force max component initial, final = 0.536569 4.65548e-12 Final line search alpha, max atom move = 1 4.65548e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2092 | 1.2092 | 1.2092 | 0.0 | 81.89 Neigh | 0.076107 | 0.076107 | 0.076107 | 0.0 | 5.15 Comm | 0.040889 | 0.040889 | 0.040889 | 0.0 | 2.77 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.05 Other | | 0.1494 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 61 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19317 -389.07671 -389.07671 314.57641 203.37599 194.37271 545.98053 -389.07671 0 19400 -389.08562 -389.08562 54.963593 76.43685 50.359474 38.094453 -389.08562 0 19500 -389.08599 -389.08599 -0.38320575 0.24645408 -0.88334076 -0.51273057 -389.08599 0 19600 -389.08599 -389.08599 0.10346121 0.027181275 0.063566825 0.21963554 -389.08599 0 19700 -389.08599 -389.08599 0.024201403 -0.026159158 0.04535318 0.053410185 -389.08599 0 19800 -389.08599 -389.08599 0.00070006536 0.00096034135 0.0006014397 0.00053841502 -389.08599 0 19900 -389.08599 -389.08599 2.1917819e-05 2.1311307e-05 3.2128637e-05 1.2313513e-05 -389.08599 0 20000 -389.08599 -389.08599 2.4925843e-07 1.5774488e-07 2.8158566e-07 3.0844474e-07 -389.08599 0 20074 -389.08599 -389.08599 -3.1627002e-08 -5.064801e-08 -2.589522e-08 -1.8337777e-08 -389.08599 0 Loop time of 1.56518 on 1 procs for 757 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 = -389.076712978 -389.085988051 -389.085988051 Force two-norm initial, final = 0.78057 7.27773e-11 Force max component initial, final = 0.659359 6.12213e-11 Final line search alpha, max atom move = 1 6.12213e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.353 | 1.353 | 1.353 | 0.0 | 86.45 Neigh | 0.054231 | 0.054231 | 0.054231 | 0.0 | 3.46 Comm | 0.054846 | 0.054846 | 0.054846 | 0.0 | 3.50 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.06 Other | | 0.102 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 115 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20074 -389.02384 -389.02384 364.4598 273.8356 196.68007 622.86372 -389.02384 0 20100 -389.03412 -389.03412 -20.995989 -18.745159 -53.938405 9.6955977 -389.03412 0 20200 -389.03528 -389.03528 -4.0033076 -6.8205941 1.4434686 -6.6327974 -389.03528 0 20300 -389.03535 -389.03535 -0.19280104 0.056179865 -0.86018176 0.22559877 -389.03535 0 20400 -389.03536 -389.03536 -0.056413653 -0.043020039 -0.020999146 -0.10522177 -389.03536 0 20500 -389.03536 -389.03536 0.026939804 -0.030658381 -0.01072758 0.12220537 -389.03536 0 20600 -389.03536 -389.03536 8.6346784e-05 -3.094705e-06 0.00064992676 -0.0003877917 -389.03536 0 20700 -389.03536 -389.03536 2.753792e-07 -1.4074591e-06 -1.9624924e-06 4.1960892e-06 -389.03536 0 20800 -389.03536 -389.03536 -2.8622489e-09 7.2229701e-09 1.5587473e-08 -3.1397189e-08 -389.03536 0 20805 -389.03536 -389.03536 -2.7702462e-09 1.4065722e-09 -1.1597758e-08 1.8804468e-09 -389.03536 0 Loop time of 1.55316 on 1 procs for 731 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 = -389.023842144 -389.03535624 -389.03535624 Force two-norm initial, final = 0.89285 3.87433e-11 Force max component initial, final = 0.752784 1.40287e-11 Final line search alpha, max atom move = 1 1.40287e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2279 | 1.2279 | 1.2279 | 0.0 | 79.06 Neigh | 0.051001 | 0.051001 | 0.051001 | 0.0 | 3.28 Comm | 0.055508 | 0.055508 | 0.055508 | 0.0 | 3.57 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.05 Other | | 0.2178 | | | 14.03 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: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 104 Dangerous builds = 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 : 20805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20805 -388.99448 -388.99448 390.47918 331.61401 183.89009 655.93343 -388.99448 0 20900 -389.00615 -389.00615 -7.5745834 -9.9553754 -4.3312685 -8.4371062 -389.00615 0 21000 -389.00636 -389.00636 -3.2843754 -4.245086 -4.0277376 -1.5803028 -389.00636 0 21100 -389.00636 -389.00636 0.011106379 -0.97886917 1.4522056 -0.44001726 -389.00636 0 21200 -389.00636 -389.00636 0.15524217 0.19654838 -0.14643463 0.41561277 -389.00636 0 21300 -389.00636 -389.00636 0.14956732 0.22376995 0.15613861 0.068793408 -389.00636 0 21400 -389.00636 -389.00636 0.078395141 -0.059402981 0.22434275 0.070245656 -389.00636 0 21500 -389.00636 -389.00636 0.066191268 0.061315577 0.047216793 0.090041435 -389.00636 0 21600 -389.00636 -389.00636 0.0016433579 -0.0084719498 0.02120662 -0.0078045961 -389.00636 0 21700 -389.00636 -389.00636 -3.6872673e-06 -4.3978359e-05 -0.00011743099 0.00015034754 -389.00636 0 21800 -389.00636 -389.00636 1.0598401e-08 -2.5198567e-07 4.9438145e-07 -2.1060058e-07 -389.00636 0 21888 -389.00636 -389.00636 3.9401873e-08 3.0849619e-08 3.7049441e-08 5.0306557e-08 -389.00636 0 Loop time of 2.41036 on 1 procs for 1083 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 = -388.994476818 -389.006362445 -389.006362445 Force two-norm initial, final = 0.948713 9.94741e-11 Force max component initial, final = 0.793473 6.08569e-11 Final line search alpha, max atom move = 1 6.08569e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9662 | 1.9662 | 1.9662 | 0.0 | 81.57 Neigh | 0.16583 | 0.16583 | 0.16583 | 0.0 | 6.88 Comm | 0.069 | 0.069 | 0.069 | 0.0 | 2.86 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.05 Other | | 0.2079 | | | 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: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21888 -388.98868 -388.98868 384.19106 360.99099 157.50568 634.07652 -388.98868 0 21900 -388.99565 -388.99565 121.06793 190.15912 123.94818 49.096492 -388.99565 0 22000 -388.9986 -388.9986 22.823078 35.251708 8.5355133 24.682013 -388.9986 0 22100 -388.99865 -388.99865 1.0004257 0.98898129 -0.42522634 2.4375221 -388.99865 0 22200 -388.99865 -388.99865 0.15146274 0.20484915 0.21584613 0.033692959 -388.99865 0 22300 -388.99865 -388.99865 -0.030797742 -0.021336484 -0.02992343 -0.041133311 -388.99865 0 22400 -388.99865 -388.99865 0.016522459 0.016668102 0.017035511 0.015863763 -388.99865 0 22500 -388.99865 -388.99865 3.6926662e-06 -4.2277473e-05 -7.2895732e-05 0.0001262512 -388.99865 0 22600 -388.99865 -388.99865 5.0744743e-08 -2.8739837e-07 9.6044011e-07 -5.2080751e-07 -388.99865 0 22696 -388.99865 -388.99865 7.5763697e-09 2.2748272e-08 -4.4901094e-10 4.2984762e-10 -388.99865 0 Loop time of 1.7499 on 1 procs for 808 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 = -388.988683 -388.998649257 -388.998649257 Force two-norm initial, final = 0.92969 4.20309e-11 Force max component initial, final = 0.767766 2.75635e-11 Final line search alpha, max atom move = 1 2.75635e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4912 | 1.4912 | 1.4912 | 0.0 | 85.21 Neigh | 0.075703 | 0.075703 | 0.075703 | 0.0 | 4.33 Comm | 0.078645 | 0.078645 | 0.078645 | 0.0 | 4.49 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.05 Other | | 0.1033 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 103 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 : 22696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22696 -388.99987 -388.99987 347.41925 354.8918 123.53967 563.82629 -388.99987 0 22700 -389.00113 -389.00113 -77.040345 -276.167 -532.7448 577.79077 -389.00113 0 22800 -389.00667 -389.00667 7.0730043 10.940756 -0.56491712 10.843174 -389.00667 0 22900 -389.00676 -389.00676 0.13070841 -0.27091325 0.72546758 -0.062429083 -389.00676 0 23000 -389.00676 -389.00676 -0.09303847 -0.14979655 -0.086945274 -0.04237359 -389.00676 0 23100 -389.00676 -389.00676 0.58471508 0.35826259 0.85390202 0.54198063 -389.00676 0 23200 -389.00676 -389.00676 0.032286375 0.13677066 0.023225601 -0.063137135 -389.00676 0 23300 -389.00676 -389.00676 0.016720567 -0.0068238102 0.0072172673 0.049768243 -389.00676 0 23400 -389.00676 -389.00676 0.0042727009 -0.015662422 0.03701906 -0.008538535 -389.00676 0 23500 -389.00676 -389.00676 0.0007882532 0.00078090986 0.00094286637 0.00064098338 -389.00676 0 23600 -389.00676 -389.00676 3.805265e-07 9.0104371e-06 -1.0552907e-05 2.6840498e-06 -389.00676 0 23700 -389.00676 -389.00676 3.0906997e-08 3.1947104e-08 1.2309934e-07 -6.2325452e-08 -389.00676 0 23773 -389.00676 -389.00676 2.344957e-08 -9.4027014e-09 6.0106043e-08 1.9645367e-08 -389.00676 0 Loop time of 2.34314 on 1 procs for 1077 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 = -388.999868416 -389.006758084 -389.006758084 Force two-norm initial, final = 0.840517 8.07107e-11 Force max component initial, final = 0.683302 7.29096e-11 Final line search alpha, max atom move = 1 7.29096e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0116 | 2.0116 | 2.0116 | 0.0 | 85.85 Neigh | 0.040353 | 0.040353 | 0.040353 | 0.0 | 1.72 Comm | 0.081755 | 0.081755 | 0.081755 | 0.0 | 3.49 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.05 Other | | 0.208 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23773 -389.01939 -389.01939 289.44815 316.91998 88.269088 463.15539 -389.01939 0 23800 -389.02296 -389.02296 -15.53578 -53.886001 29.938235 -22.659575 -389.02296 0 23900 -389.02339 -389.02339 -10.914392 -12.495502 -10.130688 -10.116985 -389.02339 0 24000 -389.02345 -389.02345 -0.71704323 -0.45430731 -1.1175069 -0.57931546 -389.02345 0 24100 -389.02345 -389.02345 -0.51492069 0.2021266 -0.47504194 -1.2718467 -389.02345 0 24200 -389.02345 -389.02345 0.006692394 0.0064119367 0.0073162857 0.0063489595 -389.02345 0 24300 -389.02345 -389.02345 2.6330136e-06 1.7890146e-05 -7.2564514e-05 6.2573408e-05 -389.02345 0 24400 -389.02345 -389.02345 2.3294614e-07 8.4170345e-08 2.4847331e-07 3.6619477e-07 -389.02345 0 24464 -389.02345 -389.02345 5.3370174e-09 4.6958234e-09 6.2838665e-09 5.0313623e-09 -389.02345 0 Loop time of 1.60648 on 1 procs for 691 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 = -389.019391147 -389.023448939 -389.023448939 Force two-norm initial, final = 0.702701 1.38092e-11 Force max component initial, final = 0.561699 7.62647e-12 Final line search alpha, max atom move = 1 7.62647e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3252 | 1.3252 | 1.3252 | 0.0 | 82.49 Neigh | 0.10036 | 0.10036 | 0.10036 | 0.0 | 6.25 Comm | 0.025005 | 0.025005 | 0.025005 | 0.0 | 1.56 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.05 Other | | 0.155 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 24464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24464 -389.04013 -389.04013 219.76364 256.28364 55.40744 347.59983 -389.04013 0 24500 -389.04202 -389.04202 -5.8142955 -1.3044652 -5.2558902 -10.882531 -389.04202 0 24600 -389.04217 -389.04217 -0.093316818 -1.4659666 1.3528407 -0.16682457 -389.04217 0 24700 -389.04217 -389.04217 -1.4060675 -3.1111526 -1.2384786 0.13142884 -389.04217 0 24800 -389.04217 -389.04217 -0.097399321 0.23076838 -0.80107688 0.27811053 -389.04217 0 24900 -389.04217 -389.04217 0.0049964537 -0.016475493 0.011477596 0.019987259 -389.04217 0 25000 -389.04217 -389.04217 -8.0616564e-05 -1.8402478e-05 -0.00024700785 2.3560636e-05 -389.04217 0 25100 -389.04217 -389.04217 -2.5103578e-07 3.2666761e-06 -2.3893e-07 -3.7808534e-06 -389.04217 0 25200 -389.04217 -389.04217 5.2150253e-10 -3.5594113e-08 -2.1623144e-08 5.8781765e-08 -389.04217 0 25277 -389.04217 -389.04217 -2.1405314e-08 -1.8772248e-08 -3.3515208e-08 -1.1928488e-08 -389.04217 0 Loop time of 1.77301 on 1 procs for 813 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 = -389.040127779 -389.042168898 -389.042168898 Force two-norm initial, final = 0.537551 4.93228e-11 Force max component initial, final = 0.421783 4.06898e-11 Final line search alpha, max atom move = 1 4.06898e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.526 | 1.526 | 1.526 | 0.0 | 86.07 Neigh | 0.060672 | 0.060672 | 0.060672 | 0.0 | 3.42 Comm | 0.0388 | 0.0388 | 0.0388 | 0.0 | 2.19 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.05 Other | | 0.1464 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25277 -389.05705 -389.05705 145.90058 183.44642 26.607969 227.64736 -389.05705 0 25300 -389.05775 -389.05775 7.7823813 14.052397 -10.312717 19.607465 -389.05775 0 25400 -389.05787 -389.05787 5.0574712 4.7464619 2.9257338 7.5002178 -389.05787 0 25500 -389.05787 -389.05787 -0.0014237453 -0.65071611 0.2896906 0.35675428 -389.05787 0 25600 -389.05787 -389.05787 0.054144553 0.032380269 0.091308681 0.038744707 -389.05787 0 25700 -389.05787 -389.05787 3.4993202e-05 6.1116236e-05 -1.9027386e-05 6.2890756e-05 -389.05787 0 25800 -389.05787 -389.05787 1.0277225e-07 -1.121868e-06 1.0433118e-06 3.8687298e-07 -389.05787 0 25858 -389.05787 -389.05787 3.8675048e-09 4.3930732e-08 -3.3030488e-08 7.0227019e-10 -389.05787 0 Loop time of 1.03922 on 1 procs for 581 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 = -389.057048024 -389.057869837 -389.057869837 Force two-norm initial, final = 0.362029 8.5138e-11 Force max component initial, final = 0.276333 5.33307e-11 Final line search alpha, max atom move = 1 5.33307e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86567 | 0.86567 | 0.86567 | 0.0 | 83.30 Neigh | 0.042042 | 0.042042 | 0.042042 | 0.0 | 4.05 Comm | 0.034573 | 0.034573 | 0.034573 | 0.0 | 3.33 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.06 Other | | 0.09619 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 166.81 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25858 -389.06696 -389.06696 75.499315 108.27824 1.7888872 116.43081 -389.06696 0 25900 -389.06716 -389.06716 -1.17361 -0.85673355 0.40691617 -3.0710127 -389.06716 0 26000 -389.06717 -389.06717 -1.9911239 -1.1534839 -1.975659 -2.8442288 -389.06717 0 26100 -389.06717 -389.06717 -0.45832301 -0.56861345 -0.59993708 -0.2064185 -389.06717 0 26200 -389.06717 -389.06717 -0.01818103 0.025068632 0.0069131778 -0.0865249 -389.06717 0 26300 -389.06717 -389.06717 -6.1538807e-06 -0.00018567985 0.00030690239 -0.00013968418 -389.06717 0 26400 -389.06717 -389.06717 -1.4575863e-08 -1.1106793e-07 4.3234372e-08 2.4105964e-08 -389.06717 0 26500 -389.06717 -389.06717 -9.9148836e-09 -2.0142908e-09 -1.0871123e-08 -1.6859237e-08 -389.06717 0 26542 -389.06717 -389.06717 -1.1435561e-09 -3.0457245e-10 -2.3089116e-10 -2.8952047e-09 -389.06717 0 Loop time of 1.41177 on 1 procs for 684 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 = -389.066962311 -389.067172988 -389.067172988 Force two-norm initial, final = 0.195765 8.18647e-12 Force max component initial, final = 0.141364 3.51524e-12 Final line search alpha, max atom move = 1 3.51524e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2425 | 1.2425 | 1.2425 | 0.0 | 88.01 Neigh | 0.012147 | 0.012147 | 0.012147 | 0.0 | 0.86 Comm | 0.03252 | 0.03252 | 0.03252 | 0.0 | 2.30 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.05 Other | | 0.1237 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 166.81 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26542 -389.06827 -389.06827 8.4778554 33.025711 -20.589802 12.997658 -389.06827 0 26600 -389.06828 -389.06828 -0.52460344 -1.7617161 -0.11831969 0.30622545 -389.06828 0 26700 -389.06828 -389.06828 -0.3365907 -0.350064 -0.16998761 -0.48972049 -389.06828 0 26800 -389.06828 -389.06828 -0.17871246 -0.18909364 -0.27185625 -0.075187473 -389.06828 0 26900 -389.06828 -389.06828 -0.0023827538 -0.011646358 0.0038718333 0.00062626377 -389.06828 0 27000 -389.06828 -389.06828 -0.01279171 -0.014139887 -0.010130177 -0.014105067 -389.06828 0 27100 -389.06828 -389.06828 -1.1102059e-06 -1.9423788e-07 -1.6610745e-06 -1.4753054e-06 -389.06828 0 27200 -389.06828 -389.06828 -9.9254455e-07 -8.2331983e-07 -1.2764739e-06 -8.7783993e-07 -389.06828 0 27217 -389.06828 -389.06828 1.7428093e-08 1.9715447e-08 3.3260725e-08 -6.918946e-10 -389.06828 0 Loop time of 1.17972 on 1 procs for 675 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068273326 -389.068277292 -389.068277292 Force two-norm initial, final = 0.0499542 9.71795e-11 Force max component initial, final = 0.0401026 4.03903e-11 Final line search alpha, max atom move = 1 4.03903e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0706 | 1.0706 | 1.0706 | 0.0 | 90.75 Neigh | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.13 Comm | 0.031369 | 0.031369 | 0.031369 | 0.0 | 2.66 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.06 Other | | 0.0754 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 27217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27217 -389.06069 -389.06069 -57.116703 -42.084009 -42.271863 -86.994238 -389.06069 0 27300 -389.0608 -389.0608 -1.7368524 -0.97882695 -2.6324462 -1.599284 -389.0608 0 27400 -389.0608 -389.0608 -0.45051973 -0.32157368 -1.2640985 0.23411298 -389.0608 0 27500 -389.0608 -389.0608 -0.70761769 -1.2761219 -0.6577875 -0.18894363 -389.0608 0 27600 -389.06081 -389.06081 0.14148517 -0.90985282 0.49294967 0.84135867 -389.06081 0 27700 -389.06081 -389.06081 -0.0082695542 0.021579218 -0.027948084 -0.018439796 -389.06081 0 27800 -389.06081 -389.06081 -0.00010121804 0.00059737907 -0.00095514542 5.4112214e-05 -389.06081 0 27900 -389.06081 -389.06081 -3.8180075e-07 3.075296e-07 -2.1762286e-06 7.2329671e-07 -389.06081 0 28000 -389.06081 -389.06081 -4.5684167e-08 -4.9971038e-08 -6.2021724e-08 -2.505974e-08 -389.06081 0 28100 -389.06081 -389.06081 3.5104308e-09 2.998583e-09 3.891041e-09 3.6416685e-09 -389.06081 0 28114 -389.06081 -389.06081 8.9104473e-11 -4.5842404e-10 3.7111807e-09 -2.9854432e-09 -389.06081 0 Loop time of 1.41021 on 1 procs for 897 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 = -389.060688454 -389.060805359 -389.060805359 Force two-norm initial, final = 0.130341 7.77048e-12 Force max component initial, final = 0.105637 4.50612e-12 Final line search alpha, max atom move = 1 4.50612e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2664 | 1.2664 | 1.2664 | 0.0 | 89.80 Neigh | 0.010102 | 0.010102 | 0.010102 | 0.0 | 0.72 Comm | 0.025878 | 0.025878 | 0.025878 | 0.0 | 1.84 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.07 Other | | 0.1067 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 28114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28114 -389.04522 -389.04522 -123.2968 -116.93916 -64.97935 -187.9719 -389.04522 0 28200 -389.04577 -389.04577 -7.1751964 -9.4847105 -3.2857524 -8.7551264 -389.04577 0 28300 -389.04578 -389.04578 -2.268529 -0.77665639 -3.4813345 -2.547596 -389.04578 0 28400 -389.04579 -389.04579 -3.6413619 -3.0406354 -2.4475694 -5.435881 -389.04579 0 28500 -389.04579 -389.04579 -0.12690524 0.17350714 -0.28196516 -0.27225769 -389.04579 0 28600 -389.04579 -389.04579 -0.001351868 -0.00046655788 0.0030110277 -0.0066000737 -389.04579 0 28700 -389.04579 -389.04579 1.4826114e-05 -0.00031181163 0.00059979322 -0.00024350325 -389.04579 0 28800 -389.04579 -389.04579 6.459056e-06 6.4464425e-06 5.5972223e-06 7.3335033e-06 -389.04579 0 28900 -389.04579 -389.04579 1.5113304e-09 1.3323347e-08 -1.8010384e-08 9.2210282e-09 -389.04579 0 29000 -389.04579 -389.04579 -4.0718503e-08 -4.4149078e-08 -2.0669418e-08 -5.7337012e-08 -389.04579 0 29043 -389.04579 -389.04579 -2.2430321e-10 -4.9946801e-10 -5.9862139e-10 4.2517978e-10 -389.04579 0 Loop time of 1.26817 on 1 procs for 929 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 = -389.045218662 -389.045794821 -389.045794821 Force two-norm initial, final = 0.284964 2.88106e-12 Force max component initial, final = 0.228234 7.45494e-13 Final line search alpha, max atom move = 1 7.45494e-13 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1132 | 1.1132 | 1.1132 | 0.0 | 87.78 Neigh | 0.018142 | 0.018142 | 0.018142 | 0.0 | 1.43 Comm | 0.025745 | 0.025745 | 0.025745 | 0.0 | 2.03 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.07 Other | | 0.11 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19383 ave 19383 max 19383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19383 Ave neighs/atom = 167.095 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 : 29043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29043 -389.02432 -389.02432 -192.16448 -191.4233 -90.490639 -294.5795 -389.02432 0 29100 -389.0258 -389.0258 8.4780207 -8.6094175 1.438314 32.605166 -389.0258 0 29200 -389.02585 -389.02585 0.28254349 0.37505269 0.25899449 0.2135833 -389.02585 0 29300 -389.02585 -389.02585 -0.41249496 -0.28755191 -0.57173994 -0.37819303 -389.02585 0 29400 -389.02585 -389.02585 -0.041669758 -0.038421024 -0.044517448 -0.042070802 -389.02585 0 29500 -389.02585 -389.02585 0.00011500171 0.00078632698 -0.0006637767 0.00022245484 -389.02585 0 29600 -389.02585 -389.02585 -0.00014491808 -0.00017146947 -0.00012377941 -0.00013950535 -389.02585 0 29700 -389.02585 -389.02585 -3.281942e-07 7.3988703e-06 -5.7899177e-06 -2.5935352e-06 -389.02585 0 29800 -389.02585 -389.02585 5.7797031e-08 5.9159877e-08 4.9972236e-08 6.425898e-08 -389.02585 0 29874 -389.02585 -389.02585 -1.9579596e-09 -2.4859455e-09 -2.6199066e-09 -7.6802685e-10 -389.02585 0 Loop time of 1.42373 on 1 procs for 831 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.024319523 -389.025852596 -389.025852596 Force two-norm initial, final = 0.44798 6.45197e-12 Force max component initial, final = 0.357605 3.17915e-12 Final line search alpha, max atom move = 1 3.17915e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2326 | 1.2326 | 1.2326 | 0.0 | 86.58 Neigh | 0.033888 | 0.033888 | 0.033888 | 0.0 | 2.38 Comm | 0.023796 | 0.023796 | 0.023796 | 0.0 | 1.67 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.06 Other | | 0.1324 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29874 -389.00223 -389.00223 -264.77124 -263.85795 -120.07413 -410.38164 -389.00223 0 29900 -389.00503 -389.00503 -35.276671 2.3847053 -16.886524 -91.328196 -389.00503 0 30000 -389.00553 -389.00553 4.8232314 4.9115908 5.2163058 4.3417974 -389.00553 0 30100 -389.00553 -389.00553 1.4213107 1.3941114 2.2116486 0.65817208 -389.00553 0 30200 -389.00553 -389.00553 0.24346028 0.10196802 0.44274395 0.18566887 -389.00553 0 30300 -389.00553 -389.00553 0.43135235 0.66710425 0.30496804 0.32198475 -389.00553 0 30400 -389.00553 -389.00553 -0.19133931 -0.13959515 -0.39088665 -0.043536127 -389.00553 0 30500 -389.00553 -389.00553 0.014346948 0.065694299 0.064579875 -0.08723333 -389.00553 0 30600 -389.00553 -389.00553 0.00012503813 -0.0029600342 -0.015045911 0.018381059 -389.00553 0 30700 -389.00553 -389.00553 0.011465196 0.019510351 0.00050050054 0.014384736 -389.00553 0 30800 -389.00553 -389.00553 -1.2379168e-05 -5.8826176e-05 8.6571472e-06 1.3031525e-05 -389.00553 0 30843 -389.00553 -389.00553 8.4570361e-08 2.0158129e-06 -1.2069208e-06 -5.551811e-07 -389.00553 0 Loop time of 1.06676 on 1 procs for 969 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 = -389.00223278 -389.005532622 -389.005532622 Force two-norm initial, final = 0.620501 2.14393e-08 Force max component initial, final = 0.498014 3.84017e-09 Final line search alpha, max atom move = 1 3.84017e-09 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89719 | 0.89719 | 0.89719 | 0.0 | 84.10 Neigh | 0.038982 | 0.038982 | 0.038982 | 0.0 | 3.65 Comm | 0.030273 | 0.030273 | 0.030273 | 0.0 | 2.84 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.09 Other | | 0.09914 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 84 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30843 -388.98558 -388.98558 -335.88637 -324.95275 -151.74797 -530.95841 -388.98558 0 30900 -388.99137 -388.99137 -51.092873 -57.364294 -27.554018 -68.360306 -388.99137 0 31000 -388.99178 -388.99178 1.9091793 1.1965332 -0.23006765 4.7610724 -388.99178 0 31100 -388.99182 -388.99182 0.88544632 -0.45437587 1.9946979 1.1160169 -388.99182 0 31200 -388.99183 -388.99183 0.52425578 -0.16186542 0.62726271 1.1073701 -388.99183 0 31300 -388.99183 -388.99183 0.090199698 -0.054472745 0.43214268 -0.10707084 -388.99183 0 31400 -388.99183 -388.99183 0.0082570655 -0.021124526 0.040791538 0.005104184 -388.99183 0 31500 -388.99183 -388.99183 0.001803794 -0.0060181887 0.0069855507 0.00444402 -388.99183 0 31600 -388.99183 -388.99183 -1.0990555e-06 1.5580721e-05 1.8729985e-05 -3.7607873e-05 -388.99183 0 31700 -388.99183 -388.99183 2.7406163e-08 3.925842e-07 -3.0019254e-07 -1.0173177e-08 -388.99183 0 31715 -388.99183 -388.99183 -3.9619591e-08 -4.6270313e-08 -1.8073804e-08 -5.4514656e-08 -388.99183 0 Loop time of 1.02774 on 1 procs for 872 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 = -388.985580853 -388.991826137 -388.991826137 Force two-norm initial, final = 0.791806 9.62819e-11 Force max component initial, final = 0.644004 6.61203e-11 Final line search alpha, max atom move = 1 6.61203e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84742 | 0.84742 | 0.84742 | 0.0 | 82.45 Neigh | 0.058496 | 0.058496 | 0.058496 | 0.0 | 5.69 Comm | 0.028 | 0.028 | 0.028 | 0.0 | 2.72 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.08 Other | | 0.09282 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31715 -388.98377 -388.98377 -401.0636 -366.77305 -184.19475 -652.223 -388.98377 0 31800 -388.99398 -388.99398 -10.894322 -22.2919 -6.1111481 -4.2799172 -388.99398 0 31900 -388.99429 -388.99429 -2.3279756 -0.82946675 -2.4358169 -3.7186431 -388.99429 0 32000 -388.9943 -388.9943 -1.8166714 -2.0989821 -2.58074 -0.77029229 -388.9943 0 32100 -388.9943 -388.9943 -0.65259486 0.92419243 -1.6643497 -1.2176274 -388.9943 0 32200 -388.9943 -388.9943 -0.13277707 -0.35338873 -0.19150595 0.14656347 -388.9943 0 32300 -388.9943 -388.9943 -0.085245735 0.042322757 -0.24324446 -0.0548155 -388.9943 0 32400 -388.9943 -388.9943 -0.0015599018 -0.0034715616 -0.0041779157 0.0029697721 -388.9943 0 32500 -388.9943 -388.9943 -0.00056341062 -0.0004895941 -0.00059052734 -0.00061011041 -388.9943 0 32600 -388.9943 -388.9943 -1.9818705e-08 1.0631635e-06 -1.622521e-06 4.999014e-07 -388.9943 0 32671 -388.9943 -388.9943 1.5936631e-08 1.4944514e-08 1.098788e-08 2.18775e-08 -388.9943 0 Loop time of 1.01346 on 1 procs for 956 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 = -388.983770286 -388.994301324 -388.994301324 Force two-norm initial, final = 0.953421 4.69266e-11 Force max component initial, final = 0.790493 2.65159e-11 Final line search alpha, max atom move = 1 2.65159e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84632 | 0.84632 | 0.84632 | 0.0 | 83.51 Neigh | 0.046196 | 0.046196 | 0.046196 | 0.0 | 4.56 Comm | 0.030558 | 0.030558 | 0.030558 | 0.0 | 3.02 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.10 Other | | 0.08922 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 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 = 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 : 32671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32671 -389.00813 -389.00813 -451.55099 -380.35765 -213.68981 -760.60552 -389.00813 0 32700 -389.02 -389.02 -72.526401 -69.894663 -259.67176 111.98722 -389.02 0 32800 -389.0231 -389.0231 -4.1805808 -5.2431641 -4.4491056 -2.8494728 -389.0231 0 32900 -389.02318 -389.02318 -1.2272574 -0.51131601 -3.3247599 0.15430363 -389.02318 0 33000 -389.02318 -389.02318 -0.64748432 -0.52458026 -0.39908546 -1.0187872 -389.02318 0 33100 -389.02318 -389.02318 -0.62253041 -0.49610292 -0.89594042 -0.47554788 -389.02318 0 33200 -389.02318 -389.02318 -0.50371914 -0.55924419 -0.80947735 -0.14243588 -389.02318 0 33300 -389.02318 -389.02318 -0.55981661 -0.60753218 -0.71564608 -0.35627156 -389.02318 0 33400 -389.02318 -389.02318 -0.10967544 -0.0036515808 -0.1519461 -0.17342865 -389.02318 0 33500 -389.02318 -389.02318 0.00049141816 -0.11146212 0.1856159 -0.072679519 -389.02318 0 33600 -389.02318 -389.02318 -6.2502192e-05 -5.2823097e-05 0.00010399203 -0.00023867551 -389.02318 0 33700 -389.02318 -389.02318 -3.9587016e-06 -6.387151e-06 -4.2495409e-06 -1.2394128e-06 -389.02318 0 33800 -389.02318 -389.02318 2.975074e-07 3.4687916e-07 8.6726905e-08 4.5891614e-07 -389.02318 0 33868 -389.02318 -389.02318 -4.0718525e-09 -6.2451649e-09 8.039929e-10 -6.7743855e-09 -389.02318 0 Loop time of 1.46462 on 1 procs for 1197 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 = -389.008132554 -389.023182556 -389.023182556 Force two-norm initial, final = 1.0865 1.59802e-11 Force max component initial, final = 0.920918 8.20275e-12 Final line search alpha, max atom move = 1 8.20275e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2684 | 1.2684 | 1.2684 | 0.0 | 86.60 Neigh | 0.053033 | 0.053033 | 0.053033 | 0.0 | 3.62 Comm | 0.036243 | 0.036243 | 0.036243 | 0.0 | 2.47 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.08 Other | | 0.1056 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 110 Dangerous builds = 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 : 33868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33868 -389.06673 -389.06673 -471.5132 -356.27863 -231.24974 -827.01122 -389.06673 0 33900 -389.08076 -389.08076 26.697802 26.137261 15.238386 38.71776 -389.08076 0 34000 -389.08362 -389.08362 -1.0100305 15.705511 -10.936944 -7.798658 -389.08362 0 34100 -389.08368 -389.08368 -0.030136435 0.071754056 -0.20317687 0.041013511 -389.08368 0 34200 -389.08368 -389.08368 0.099930966 -0.041526727 0.067055007 0.27426462 -389.08368 0 34300 -389.08368 -389.08368 0.47514969 0.32250436 0.41543859 0.68750611 -389.08368 0 34400 -389.08368 -389.08368 0.0026024605 0.0041822844 0.0012302212 0.002394876 -389.08368 0 34500 -389.08368 -389.08368 0.00019495873 0.0012832492 0.00023273805 -0.00093111107 -389.08368 0 34520 -389.08368 -389.08368 0.0019353738 0.00099826083 0.0025537073 0.0022541532 -389.08368 0 Loop time of 0.859082 on 1 procs for 652 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 = -389.066733079 -389.083683656 -389.083683656 Force two-norm initial, final = 1.15393 4.33273e-06 Force max component initial, final = 1.0001 3.08434e-06 Final line search alpha, max atom move = 1 3.08434e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.732 | 0.732 | 0.732 | 0.0 | 85.21 Neigh | 0.042183 | 0.042183 | 0.042183 | 0.0 | 4.91 Comm | 0.020565 | 0.020565 | 0.020565 | 0.0 | 2.39 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.07 Other | | 0.06354 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34520 -389.1563 -389.1563 -451.46031 -298.41443 -228.80784 -827.15866 -389.1563 0 34600 -389.17048 -389.17048 161.04698 234.96053 83.800062 164.38035 -389.17048 0 34700 -389.17128 -389.17128 0.39984889 0.37644229 0.31449384 0.50861055 -389.17128 0 34800 -389.17129 -389.17129 0.0019238432 -0.094308045 -0.065860244 0.16593982 -389.17129 0 34900 -389.17129 -389.17129 -0.00032567037 -0.00051278796 -0.00066844683 0.00020422369 -389.17129 0 34906 -389.17129 -389.17129 7.9146296e-06 -0.0040752142 0.00079498608 0.003303972 -389.17129 0 Loop time of 0.780594 on 1 procs for 386 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 = -389.156302057 -389.171287328 -389.171287328 Force two-norm initial, final = 1.1294 7.66931e-06 Force max component initial, final = 0.999041 4.91575e-06 Final line search alpha, max atom move = 1 4.91575e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6306 | 0.6306 | 0.6306 | 0.0 | 80.78 Neigh | 0.081932 | 0.081932 | 0.081932 | 0.0 | 10.50 Comm | 0.021889 | 0.021889 | 0.021889 | 0.0 | 2.80 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.06 Other | | 0.04566 | | | 5.85 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: 19494 ave 19494 max 19494 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 : 34906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34906 -389.26305 -389.26305 -400.57047 -228.25953 -207.25002 -766.20186 -389.26305 0 35000 -389.27358 -389.27358 14.434293 14.579146 14.402361 14.321372 -389.27358 0 35100 -389.27413 -389.27413 0.32789537 0.10150425 0.41299087 0.46919099 -389.27413 0 35200 -389.27413 -389.27413 -2.2580292 -1.9631189 -2.4107709 -2.4001979 -389.27413 0 35300 -389.27413 -389.27413 -0.033937544 -0.033774935 -0.041386095 -0.026651601 -389.27413 0 35400 -389.27413 -389.27413 -0.0034585748 -0.0027961209 -0.001418265 -0.0061613387 -389.27413 0 35500 -389.27413 -389.27413 -5.9016844e-06 -5.9293564e-06 -5.339702e-06 -6.4359947e-06 -389.27413 0 35588 -389.27413 -389.27413 -2.8265165e-08 -2.2137738e-08 -8.112448e-08 1.8466725e-08 -389.27413 0 Loop time of 0.981634 on 1 procs for 682 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 = -389.263051961 -389.27413016 -389.27413016 Force two-norm initial, final = 1.02738 3.27389e-10 Force max component initial, final = 0.924436 9.78008e-11 Final line search alpha, max atom move = 1 9.78008e-11 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77381 | 0.77381 | 0.77381 | 0.0 | 78.83 Neigh | 0.080231 | 0.080231 | 0.080231 | 0.0 | 8.17 Comm | 0.03812 | 0.03812 | 0.03812 | 0.0 | 3.88 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.08 Other | | 0.08853 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 164 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35588 -389.37147 -389.37147 -336.68487 -168.43534 -173.7566 -667.86267 -389.37147 0 35600 -389.37665 -389.37665 -31.069618 -47.135709 -55.924122 9.8509775 -389.37665 0 35700 -389.37865 -389.37865 35.920991 45.319413 22.74934 39.694221 -389.37865 0 35800 -389.37875 -389.37875 -3.3276135 -4.8543818 -3.4135636 -1.714895 -389.37875 0 35900 -389.37875 -389.37875 0.43543093 0.70118801 0.32196186 0.28314292 -389.37875 0 36000 -389.37875 -389.37875 0.2973644 0.22055214 0.17135927 0.50018181 -389.37875 0 36100 -389.37875 -389.37875 0.049959461 0.10404992 -0.032027178 0.077855645 -389.37875 0 36200 -389.37875 -389.37875 0.071860284 -0.081273292 -0.061245459 0.3580996 -389.37875 0 36300 -389.37875 -389.37875 -0.023611986 -0.030160989 -0.028731991 -0.011942979 -389.37875 0 36400 -389.37875 -389.37875 -0.00066206795 -0.00095135779 -0.00054744629 -0.00048739978 -389.37875 0 36500 -389.37875 -389.37875 -1.6595959e-07 4.9312332e-06 -8.6775391e-07 -4.561358e-06 -389.37875 0 36517 -389.37875 -389.37875 -1.4139751e-08 -7.1215677e-07 3.1967996e-07 3.5005756e-07 -389.37875 0 Loop time of 1.05831 on 1 procs for 929 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 = -389.371472319 -389.378752603 -389.378752603 Force two-norm initial, final = 0.883418 1.41249e-09 Force max component initial, final = 0.805128 8.57798e-10 Final line search alpha, max atom move = 1 8.57798e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87815 | 0.87815 | 0.87815 | 0.0 | 82.98 Neigh | 0.051419 | 0.051419 | 0.051419 | 0.0 | 4.86 Comm | 0.031853 | 0.031853 | 0.031853 | 0.0 | 3.01 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.09 Other | | 0.09566 | | | 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: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 101 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 : 36517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36517 -389.46951 -389.46951 -273.66438 -131.6215 -135.29187 -554.07977 -389.46951 0 36600 -389.4738 -389.4738 -4.9145853 -9.3795603 -1.9123134 -3.4518821 -389.4738 0 36700 -389.47387 -389.47387 2.3710073 1.2830228 3.0625148 2.7674842 -389.47387 0 36800 -389.47388 -389.47388 1.2540337 0.27373482 0.97910315 2.5092632 -389.47388 0 36900 -389.47388 -389.47388 -0.19225919 0.31430325 -0.1681318 -0.72294901 -389.47388 0 37000 -389.47388 -389.47388 -0.33668153 -0.80737684 -0.29946199 0.096794233 -389.47388 0 37100 -389.47388 -389.47388 -0.22249556 -0.48662717 -0.38311752 0.202258 -389.47388 0 37200 -389.47388 -389.47388 -0.23379706 -0.18429351 -0.49138426 -0.025713406 -389.47388 0 37300 -389.47388 -389.47388 0.010584356 0.0064285359 0.012776652 0.012547879 -389.47388 0 37400 -389.47388 -389.47388 -0.0063928951 -0.0053088154 -0.0068413711 -0.0070284987 -389.47388 0 37500 -389.47388 -389.47388 1.7239667e-06 4.4045796e-06 2.2357603e-06 -1.4684398e-06 -389.47388 0 37600 -389.47388 -389.47388 -2.0814617e-06 -1.551306e-06 -2.9542271e-06 -1.738852e-06 -389.47388 0 37692 -389.47388 -389.47388 -1.4563567e-09 7.3898553e-09 -1.5786244e-09 -1.0180301e-08 -389.47388 0 Loop time of 2.00722 on 1 procs for 1175 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469508033 -389.4738843 -389.4738843 Force two-norm initial, final = 0.72682 1.69053e-11 Force max component initial, final = 0.667558 1.22679e-11 Final line search alpha, max atom move = 1 1.22679e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7059 | 1.7059 | 1.7059 | 0.0 | 84.99 Neigh | 0.068732 | 0.068732 | 0.068732 | 0.0 | 3.42 Comm | 0.07542 | 0.07542 | 0.07542 | 0.0 | 3.76 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.06 Other | | 0.1556 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 37692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37692 -389.54938 -389.54938 -216.57568 -118.1889 -96.17023 -435.3679 -389.54938 0 37700 -389.55082 -389.55082 49.794899 47.082162 46.183872 56.118664 -389.55082 0 37800 -389.55174 -389.55174 0.85605629 -0.19796134 1.6597021 1.1064281 -389.55174 0 37900 -389.55176 -389.55176 -0.18940913 -0.22902027 -0.16293676 -0.17627036 -389.55176 0 38000 -389.55176 -389.55176 -0.24459669 -0.11570913 -0.31426641 -0.30381452 -389.55176 0 38100 -389.55176 -389.55176 -9.6990378e-06 -6.9667399e-05 -8.3108259e-05 0.00012367855 -389.55176 0 38200 -389.55176 -389.55176 4.6086623e-08 2.859581e-09 3.4584762e-08 1.0081553e-07 -389.55176 0 38237 -389.55176 -389.55176 3.2131606e-08 4.221037e-08 2.3133529e-08 3.1050921e-08 -389.55176 0 Loop time of 1.14315 on 1 procs for 545 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 = -389.549383253 -389.551760502 -389.551760502 Force two-norm initial, final = 0.571126 7.2525e-11 Force max component initial, final = 0.524305 5.08115e-11 Final line search alpha, max atom move = 1 5.08115e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97688 | 0.97688 | 0.97688 | 0.0 | 85.46 Neigh | 0.061268 | 0.061268 | 0.061268 | 0.0 | 5.36 Comm | 0.027172 | 0.027172 | 0.027172 | 0.0 | 2.38 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.0083871 | 0.0083871 | 0.0083871 | 0.0 | 0.73 Other | | 0.06931 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38237 -389.60677 -389.60677 -156.21096 -103.97736 -57.61979 -307.03574 -389.60677 0 38300 -389.60781 -389.60781 -14.705209 -13.660925 -17.199209 -13.255493 -389.60781 0 38400 -389.60783 -389.60783 0.25529523 0.37799758 0.33741839 0.050469713 -389.60783 0 38500 -389.60783 -389.60783 0.064029859 0.067335479 0.064611045 0.060143052 -389.60783 0 38600 -389.60783 -389.60783 3.420486e-05 -0.00023330132 -0.00062201878 0.00095793468 -389.60783 0 38700 -389.60783 -389.60783 -1.1853656e-06 -1.2017906e-06 -1.1371846e-06 -1.2171216e-06 -389.60783 0 38786 -389.60783 -389.60783 5.5009613e-10 -6.8171146e-11 8.650995e-11 1.6319496e-09 -389.60783 0 Loop time of 0.614074 on 1 procs for 549 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 = -389.60676531 -389.607832659 -389.607832659 Force two-norm initial, final = 0.406483 4.34342e-12 Force max component initial, final = 0.369641 1.96492e-12 Final line search alpha, max atom move = 1 1.96492e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50576 | 0.50576 | 0.50576 | 0.0 | 82.36 Neigh | 0.03925 | 0.03925 | 0.03925 | 0.0 | 6.39 Comm | 0.017506 | 0.017506 | 0.017506 | 0.0 | 2.85 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.10 Other | | 0.05086 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38786 -389.63996 -389.63996 -91.103793 -75.243328 -21.468058 -176.59999 -389.63996 0 38800 -389.64022 -389.64022 -15.318719 -20.307994 -3.6832785 -21.964885 -389.64022 0 38900 -389.64028 -389.64028 1.789522 -1.0066919 2.3371684 4.0380896 -389.64028 0 39000 -389.64028 -389.64028 1.231661 0.59233061 2.1271598 0.97549252 -389.64028 0 39100 -389.64028 -389.64028 1.6132433 0.16308824 2.4848591 2.1917824 -389.64028 0 39200 -389.64028 -389.64028 0.040646216 0.099871489 -0.25104372 0.27311088 -389.64028 0 39300 -389.64028 -389.64028 0.00059405817 0.007057772 -0.014151213 0.0088756157 -389.64028 0 39400 -389.64028 -389.64028 3.7066784e-05 3.0394953e-05 2.2854871e-05 5.7950527e-05 -389.64028 0 39500 -389.64028 -389.64028 -1.4103518e-05 -1.9554363e-05 -7.0169234e-06 -1.5739267e-05 -389.64028 0 39600 -389.64028 -389.64028 -4.2907727e-09 -8.682101e-09 2.7326081e-10 -4.4634778e-09 -389.64028 0 39618 -389.64028 -389.64028 1.4847488e-09 2.699103e-10 3.4621934e-09 7.221427e-10 -389.64028 0 Loop time of 0.896516 on 1 procs for 832 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 = -389.639956005 -389.640283674 -389.640283674 Force two-norm initial, final = 0.237789 6.83383e-12 Force max component initial, final = 0.212564 4.1665e-12 Final line search alpha, max atom move = 1 4.1665e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76135 | 0.76135 | 0.76135 | 0.0 | 84.92 Neigh | 0.025402 | 0.025402 | 0.025402 | 0.0 | 2.83 Comm | 0.026384 | 0.026384 | 0.026384 | 0.0 | 2.94 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.10 Other | | 0.0823 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 39618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39618 -389.6498 -389.6498 -27.18076 -39.359178 10.17922 -52.362322 -389.6498 0 39700 -389.64982 -389.64982 0.0092398624 0.012304723 0.0011592666 0.014255598 -389.64982 0 39800 -389.64982 -389.64982 0.027052928 -0.0023817022 0.035221654 0.048318831 -389.64982 0 39900 -389.64982 -389.64982 -2.9454897e-05 0.00014822416 -8.3959463e-05 -0.00015262939 -389.64982 0 40000 -389.64982 -389.64982 7.0968009e-08 -8.2567581e-08 2.0305599e-07 9.2415614e-08 -389.64982 0 40100 -389.64982 -389.64982 -4.7553411e-09 1.0168613e-08 2.0465478e-09 -2.6481184e-08 -389.64982 0 40118 -389.64982 -389.64982 1.639928e-08 1.4998007e-08 1.5535406e-08 1.8664426e-08 -389.64982 0 Loop time of 0.518768 on 1 procs for 500 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 = -389.649796218 -389.649824642 -389.649824642 Force two-norm initial, final = 0.0810503 3.85778e-11 Force max component initial, final = 0.0630185 2.24632e-11 Final line search alpha, max atom move = 1 2.24632e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45186 | 0.45186 | 0.45186 | 0.0 | 87.10 Neigh | 0.0035434 | 0.0035434 | 0.0035434 | 0.0 | 0.68 Comm | 0.014851 | 0.014851 | 0.014851 | 0.0 | 2.86 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.10 Other | | 0.04787 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40118 -389.64639 -389.64639 9.9213499 4.143386 6.5171395 19.103524 -389.64639 0 40200 -389.6464 -389.6464 0.0098666717 0.23306745 -0.0088092515 -0.19465818 -389.6464 0 40300 -389.6464 -389.6464 6.0054886e-05 -0.0011056549 -0.00032860411 0.0016144237 -389.6464 0 40400 -389.6464 -389.6464 -0.00058641891 -0.00077330654 -0.00060675567 -0.00037919452 -389.6464 0 40500 -389.6464 -389.6464 -5.8245179e-08 3.3011869e-06 -3.5752021e-06 9.9279619e-08 -389.6464 0 40588 -389.6464 -389.6464 1.7013361e-09 -4.8286016e-08 3.5620889e-08 1.7769136e-08 -389.6464 0 Loop time of 0.497838 on 1 procs for 470 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 = -389.646391727 -389.646395271 -389.646395271 Force two-norm initial, final = 0.0253185 7.7246e-11 Force max component initial, final = 0.0229904 5.81116e-11 Final line search alpha, max atom move = 1 5.81116e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43475 | 0.43475 | 0.43475 | 0.0 | 87.33 Neigh | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.30 Comm | 0.014393 | 0.014393 | 0.014393 | 0.0 | 2.89 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.11 Other | | 0.04657 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40588 -389.63526 -389.63526 32.450452 -1.0469292 35.784573 62.613714 -389.63526 0 40600 -389.63529 -389.63529 -9.0932518 -7.2559828 -7.1575608 -12.866212 -389.63529 0 40700 -389.6353 -389.6353 -1.7497434 -2.1254501 -2.5787722 -0.54500774 -389.6353 0 40800 -389.6353 -389.6353 -0.44082102 -0.58988978 -0.41774559 -0.31482768 -389.6353 0 40900 -389.6353 -389.6353 -0.74146963 -0.78407693 -0.52028727 -0.92004467 -389.6353 0 41000 -389.6353 -389.6353 -0.0017639446 -0.0020445625 -0.00030350869 -0.0029437625 -389.6353 0 41100 -389.6353 -389.6353 -0.00010296804 -9.9139787e-05 -9.9732103e-05 -0.00011003223 -389.6353 0 41200 -389.6353 -389.6353 -6.8526456e-06 -7.7391708e-06 -6.2153132e-06 -6.6034528e-06 -389.6353 0 41250 -389.6353 -389.6353 4.5802988e-08 4.666186e-08 4.618218e-08 4.4564925e-08 -389.6353 0 Loop time of 0.827783 on 1 procs for 662 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 = -389.635257953 -389.63529647 -389.63529647 Force two-norm initial, final = 0.088374 1.11739e-10 Force max component initial, final = 0.0753544 5.61611e-11 Final line search alpha, max atom move = 1 5.61611e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73782 | 0.73782 | 0.73782 | 0.0 | 89.13 Neigh | 0.0055785 | 0.0055785 | 0.0055785 | 0.0 | 0.67 Comm | 0.019651 | 0.019651 | 0.019651 | 0.0 | 2.37 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.08 Other | | 0.06389 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 14 Dangerous builds = 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 : 41250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41250 -389.60835 -389.60835 83.167065 34.091488 54.269197 161.14051 -389.60835 0 41300 -389.60857 -389.60857 -6.2208494 -7.6272257 -4.6618772 -6.3734454 -389.60857 0 41400 -389.60859 -389.60859 -0.48631919 -0.70844769 -0.33638467 -0.41412521 -389.60859 0 41500 -389.60859 -389.60859 0.018063963 0.013774446 0.028888446 0.011528996 -389.60859 0 41600 -389.60859 -389.60859 -1.2817249e-06 -0.00045376407 4.5618706e-05 0.00040430019 -389.60859 0 41700 -389.60859 -389.60859 -1.5640804e-07 -3.5892055e-07 3.3041858e-07 -4.4072214e-07 -389.60859 0 41800 -389.60859 -389.60859 -1.5076961e-08 -1.8582809e-08 -1.0921587e-08 -1.5726488e-08 -389.60859 0 41875 -389.60859 -389.60859 9.2839408e-09 1.0038705e-08 1.1263362e-09 1.6686781e-08 -389.60859 0 Loop time of 1.06872 on 1 procs for 625 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 = -389.608353711 -389.608594537 -389.608594537 Force two-norm initial, final = 0.212546 2.43566e-11 Force max component initial, final = 0.193938 2.0082e-11 Final line search alpha, max atom move = 1 2.0082e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91695 | 0.91695 | 0.91695 | 0.0 | 85.80 Neigh | 0.020911 | 0.020911 | 0.020911 | 0.0 | 1.96 Comm | 0.036849 | 0.036849 | 0.036849 | 0.0 | 3.45 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.07 Other | | 0.09318 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 41875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41875 -389.57104 -389.57104 123.84214 63.900982 65.173473 242.45196 -389.57104 0 41900 -389.57151 -389.57151 -0.59821937 13.691831 -15.901868 0.41537841 -389.57151 0 42000 -389.57157 -389.57157 0.24157239 3.2758383 -1.5421378 -1.0089833 -389.57157 0 42100 -389.57158 -389.57158 -0.057091001 -0.051018177 -0.11962673 -0.00062809193 -389.57158 0 42200 -389.57158 -389.57158 0.0082826893 0.0052178394 0.010480869 0.0091493597 -389.57158 0 42300 -389.57158 -389.57158 -1.5551112e-09 -2.1285905e-07 5.2086099e-09 2.0298511e-07 -389.57158 0 42400 -389.57158 -389.57158 1.1602951e-09 2.7273572e-09 7.7209426e-09 -6.9674144e-09 -389.57158 0 42460 -389.57158 -389.57158 3.9453357e-09 4.8132433e-09 1.4481002e-09 5.5746637e-09 -389.57158 0 Loop time of 0.640489 on 1 procs for 585 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 = -389.571043141 -389.571575667 -389.571575667 Force two-norm initial, final = 0.317008 9.0595e-12 Force max component initial, final = 0.29183 6.70946e-12 Final line search alpha, max atom move = 1 6.70946e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54757 | 0.54757 | 0.54757 | 0.0 | 85.49 Neigh | 0.015557 | 0.015557 | 0.015557 | 0.0 | 2.43 Comm | 0.018789 | 0.018789 | 0.018789 | 0.0 | 2.93 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.10 Other | | 0.05781 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 42460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42460 -389.52892 -389.52892 152.05507 84.89489 68.039726 303.23059 -389.52892 0 42500 -389.52966 -389.52966 -5.4598664 -1.346042 -14.102278 -0.93127897 -389.52966 0 42600 -389.52974 -389.52974 2.8722382 5.9735469 0.55485879 2.0883088 -389.52974 0 42700 -389.52974 -389.52974 0.57137021 -0.07121667 1.3510084 0.43431895 -389.52974 0 42800 -389.52974 -389.52974 0.4246466 -0.027668886 0.99106548 0.31054321 -389.52974 0 42900 -389.52974 -389.52974 -0.026971391 0.080779903 -0.013151068 -0.14854301 -389.52974 0 43000 -389.52974 -389.52974 0.0017016779 0.00207628 0.00084341959 0.0021853341 -389.52974 0 43100 -389.52974 -389.52974 -9.3633678e-07 -9.3800925e-05 6.777384e-05 2.3218074e-05 -389.52974 0 43200 -389.52974 -389.52974 1.7609398e-08 2.9122907e-07 7.9178585e-08 -3.1757946e-07 -389.52974 0 43300 -389.52974 -389.52974 4.2148542e-10 2.1080009e-10 7.2937542e-10 3.2428074e-10 -389.52974 0 43358 -389.52974 -389.52974 8.2198214e-10 3.0180186e-09 -3.2659443e-10 -2.2547779e-10 -389.52974 0 Loop time of 1.11809 on 1 procs for 898 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 = -389.528921125 -389.529739044 -389.529739044 Force two-norm initial, final = 0.393578 4.07729e-12 Force max component initial, final = 0.365049 3.63404e-12 Final line search alpha, max atom move = 1 3.63404e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93583 | 0.93583 | 0.93583 | 0.0 | 83.70 Neigh | 0.037069 | 0.037069 | 0.037069 | 0.0 | 3.32 Comm | 0.034741 | 0.034741 | 0.034741 | 0.0 | 3.11 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.09 Other | | 0.1093 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 43358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43358 -389.4871 -389.4871 165.09068 92.94 62.834947 339.49708 -389.4871 0 43400 -389.48801 -389.48801 0.95122151 6.073201 -7.8124058 4.5928694 -389.48801 0 43500 -389.4881 -389.4881 -0.53287992 0.4023 -0.88512689 -1.1158129 -389.4881 0 43600 -389.4881 -389.4881 0.097993155 0.099844686 -0.1902088 0.38434357 -389.4881 0 43700 -389.4881 -389.4881 0.24609343 0.30132647 0.23039225 0.20656159 -389.4881 0 43800 -389.4881 -389.4881 0.0020968581 -0.005350345 0.05930109 -0.047660171 -389.4881 0 43900 -389.4881 -389.4881 5.1022151e-05 8.0304775e-05 0.00031800425 -0.00024524257 -389.4881 0 44000 -389.4881 -389.4881 1.2946782e-06 2.5100658e-06 4.1344903e-07 9.6051979e-07 -389.4881 0 44100 -389.4881 -389.4881 -1.2794054e-07 -3.8853453e-08 -1.8549577e-07 -1.5947241e-07 -389.4881 0 44199 -389.4881 -389.4881 -7.1808684e-10 -5.2352557e-10 -5.8446372e-10 -1.0462712e-09 -389.4881 0 Loop time of 1.14618 on 1 procs for 841 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 = -389.487102521 -389.488104372 -389.488104372 Force two-norm initial, final = 0.436138 1.74805e-12 Force max component initial, final = 0.408797 1.25967e-12 Final line search alpha, max atom move = 1 1.25967e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96044 | 0.96044 | 0.96044 | 0.0 | 83.80 Neigh | 0.038791 | 0.038791 | 0.038791 | 0.0 | 3.38 Comm | 0.040417 | 0.040417 | 0.040417 | 0.0 | 3.53 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.08 Other | | 0.1054 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44199 -389.44962 -389.44962 162.99085 86.930725 52.484436 349.55738 -389.44962 0 44200 -389.44968 -389.44968 -81.745489 -126.31304 -150.1299 31.206463 -389.44968 0 44300 -389.45064 -389.45064 -1.981966 0.91464194 -6.3272295 -0.53331049 -389.45064 0 44400 -389.45065 -389.45065 -0.26642375 1.061033 -1.2672017 -0.5931026 -389.45065 0 44500 -389.45065 -389.45065 0.018589037 0.1937337 -0.13135959 -0.0066070003 -389.45065 0 44600 -389.45065 -389.45065 -6.1854978e-05 6.4610939e-05 1.3804117e-05 -0.00026397999 -389.45065 0 44700 -389.45065 -389.45065 -1.4119627e-07 5.2933586e-07 -1.4498425e-06 4.9691788e-07 -389.45065 0 44800 -389.45065 -389.45065 -7.9443893e-10 -1.0074757e-09 -9.6866024e-10 -4.0718084e-10 -389.45065 0 Loop time of 0.787631 on 1 procs for 601 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 = -389.449624739 -389.450647624 -389.450647624 Force two-norm initial, final = 0.443285 5.94807e-12 Force max component initial, final = 0.421015 1.60475e-12 Final line search alpha, max atom move = 1 1.60475e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67284 | 0.67284 | 0.67284 | 0.0 | 85.43 Neigh | 0.034814 | 0.034814 | 0.034814 | 0.0 | 4.42 Comm | 0.019221 | 0.019221 | 0.019221 | 0.0 | 2.44 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.08 Other | | 0.05998 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 44800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44800 -389.41922 -389.41922 151.09767 71.701568 42.716959 338.87447 -389.41922 0 44900 -389.42011 -389.42011 -4.4255345 -7.1881662 -10.663766 4.5753283 -389.42011 0 45000 -389.42012 -389.42012 -0.15390786 -0.064156529 -0.18797848 -0.20958858 -389.42012 0 45100 -389.42012 -389.42012 -0.090359015 -0.076785261 -0.11228109 -0.082010692 -389.42012 0 45200 -389.42012 -389.42012 -0.04368594 -0.050763329 -0.056381296 -0.023913197 -389.42012 0 45300 -389.42012 -389.42012 -0.0016196324 -0.0017390805 -0.0018331254 -0.0012866915 -389.42012 0 45400 -389.42012 -389.42012 -6.318656e-05 -5.7379605e-05 -7.5945188e-05 -5.6234889e-05 -389.42012 0 45500 -389.42012 -389.42012 -1.4153627e-07 -1.7208808e-07 -1.8352968e-07 -6.8991038e-08 -389.42012 0 45600 -389.42012 -389.42012 1.1558071e-08 1.3800143e-08 1.0816916e-09 1.9792379e-08 -389.42012 0 45632 -389.42012 -389.42012 9.1089765e-10 -5.4511521e-10 -4.1482685e-10 3.692635e-09 -389.42012 0 Loop time of 1.18354 on 1 procs for 832 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 = -389.419222754 -389.420124277 -389.420124277 Force two-norm initial, final = 0.424194 6.82256e-12 Force max component initial, final = 0.408251 4.4479e-12 Final line search alpha, max atom move = 1 4.4479e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0006 | 1.0006 | 1.0006 | 0.0 | 84.54 Neigh | 0.036581 | 0.036581 | 0.036581 | 0.0 | 3.09 Comm | 0.027345 | 0.027345 | 0.027345 | 0.0 | 2.31 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.08 Other | | 0.1179 | | | 9.96 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: 19486 ave 19486 max 19486 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 = 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 : 45632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45632 -389.39746 -389.39746 132.56723 50.27521 35.744256 311.68221 -389.39746 0 45700 -389.39812 -389.39812 0.68346617 -2.7606411 4.9709776 -0.15993797 -389.39812 0 45800 -389.39815 -389.39815 -0.88799088 -0.67187689 -1.6487509 -0.34334479 -389.39815 0 45900 -389.39815 -389.39815 -1.2660974 -0.79950838 -1.9460299 -1.052754 -389.39815 0 46000 -389.39815 -389.39815 -0.072449478 -0.63819354 0.34120927 0.079635832 -389.39815 0 46100 -389.39816 -389.39816 -0.0081610277 -0.010144307 -0.0021568906 -0.012181885 -389.39816 0 46200 -389.39816 -389.39816 -0.0037496561 -0.0046031001 -0.0028630726 -0.0037827956 -389.39816 0 46300 -389.39816 -389.39816 7.8729797e-07 2.5470111e-06 -6.0364022e-06 5.851285e-06 -389.39816 0 46362 -389.39816 -389.39816 2.4333319e-06 9.7773804e-06 -7.3193036e-06 4.841919e-06 -389.39816 0 Loop time of 0.909679 on 1 procs for 730 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 = -389.397464335 -389.398155118 -389.398155118 Force two-norm initial, final = 0.385391 1.60366e-08 Force max component initial, final = 0.375584 1.17846e-08 Final line search alpha, max atom move = 1 1.17846e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77207 | 0.77207 | 0.77207 | 0.0 | 84.87 Neigh | 0.028386 | 0.028386 | 0.028386 | 0.0 | 3.12 Comm | 0.023884 | 0.023884 | 0.023884 | 0.0 | 2.63 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.09 Other | | 0.0844 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 46362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46362 -389.38488 -389.38488 108.64924 24.101906 31.062999 270.78281 -389.38488 0 46400 -389.38528 -389.38528 -1.6491381 -6.4699099 4.249192 -2.7266963 -389.38528 0 46500 -389.38534 -389.38534 0.78518493 1.9239474 -0.092168599 0.52377604 -389.38534 0 46600 -389.38534 -389.38534 0.74404917 0.48081645 1.0881574 0.66317372 -389.38534 0 46700 -389.38534 -389.38534 0.06711751 0.1740409 0.018344613 0.0089670165 -389.38534 0 46800 -389.38534 -389.38534 -0.023081382 -0.035471714 0.0079922654 -0.041764696 -389.38534 0 46900 -389.38534 -389.38534 -4.1447247e-06 2.1302485e-05 -6.9672604e-05 3.5935945e-05 -389.38534 0 47000 -389.38534 -389.38534 -1.2586415e-05 -1.400968e-05 -1.6673897e-05 -7.0756694e-06 -389.38534 0 47100 -389.38534 -389.38534 -5.976362e-10 1.839547e-09 4.2205129e-09 -7.8529685e-09 -389.38534 0 47198 -389.38534 -389.38534 4.8991644e-09 7.3813373e-09 4.8856873e-09 2.4304686e-09 -389.38534 0 Loop time of 1.26512 on 1 procs for 836 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 = -389.384879451 -389.385337208 -389.385337208 Force two-norm initial, final = 0.331351 1.14835e-11 Force max component initial, final = 0.326371 8.89852e-12 Final line search alpha, max atom move = 1 8.89852e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 85.98 Neigh | 0.019109 | 0.019109 | 0.019109 | 0.0 | 1.51 Comm | 0.031439 | 0.031439 | 0.031439 | 0.0 | 2.49 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.07 Other | | 0.1258 | | | 9.94 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: 19510 ave 19510 max 19510 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 : 47198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47198 -389.38115 -389.38115 81.240467 -4.4916735 27.930996 220.28208 -389.38115 0 47200 -389.38118 -389.38118 -11.379826 -9.1340729 -11.002271 -14.003133 -389.38118 0 47300 -389.38141 -389.38141 5.8623898 1.319481 5.3088337 10.958855 -389.38141 0 47400 -389.38142 -389.38142 -0.50283202 0.10127389 -0.48826312 -1.1215068 -389.38142 0 47500 -389.38142 -389.38142 -0.030891485 0.016894339 0.0046712211 -0.11424002 -389.38142 0 47600 -389.38142 -389.38142 -0.0043081155 -0.0052535256 -0.0036418898 -0.0040289313 -389.38142 0 47700 -389.38142 -389.38142 -1.5677859e-06 5.6110552e-06 -7.0750283e-06 -3.2393847e-06 -389.38142 0 47800 -389.38142 -389.38142 -2.831491e-07 -3.3548719e-07 -2.8360517e-07 -2.3035494e-07 -389.38142 0 47837 -389.38142 -389.38142 -1.5690913e-07 -1.2148709e-07 -1.5297381e-07 -1.962665e-07 -389.38142 0 Loop time of 0.636937 on 1 procs for 639 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 = -389.381147916 -389.381416756 -389.381416756 Force two-norm initial, final = 0.268993 3.34055e-10 Force max component initial, final = 0.265551 2.36568e-10 Final line search alpha, max atom move = 1 2.36568e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53994 | 0.53994 | 0.53994 | 0.0 | 84.77 Neigh | 0.022794 | 0.022794 | 0.022794 | 0.0 | 3.58 Comm | 0.018945 | 0.018945 | 0.018945 | 0.0 | 2.97 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.09 Other | | 0.0545 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 47837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47837 -389.38529 -389.38529 52.603839 -32.649699 25.210563 165.25065 -389.38529 0 47900 -389.38544 -389.38544 1.6744913 -11.596476 1.3811821 15.238768 -389.38544 0 48000 -389.38545 -389.38545 -0.008194874 0.034878616 -0.044138569 -0.01532467 -389.38545 0 48100 -389.38545 -389.38545 0.0020427993 0.035487204 -0.015334751 -0.014024055 -389.38545 0 48200 -389.38545 -389.38545 -0.00018996304 0.0019597656 0.0019140687 -0.0044437234 -389.38545 0 48300 -389.38545 -389.38545 1.3661108e-07 -1.2048806e-07 -7.8924557e-07 1.3195669e-06 -389.38545 0 48358 -389.38545 -389.38545 3.6662676e-09 -1.9304087e-08 7.8182473e-09 2.2484643e-08 -389.38545 0 Loop time of 0.635173 on 1 procs for 521 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 = -389.385285791 -389.385445611 -389.385445611 Force two-norm initial, final = 0.207426 8.13304e-11 Force max component initial, final = 0.199237 2.71057e-11 Final line search alpha, max atom move = 1 2.71057e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54355 | 0.54355 | 0.54355 | 0.0 | 85.57 Neigh | 0.023583 | 0.023583 | 0.023583 | 0.0 | 3.71 Comm | 0.016471 | 0.016471 | 0.016471 | 0.0 | 2.59 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.08 Other | | 0.05094 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 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 : 48358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48358 -389.39574 -389.39574 25.250123 -57.317242 22.294875 110.77274 -389.39574 0 48400 -389.39586 -389.39586 -0.95127684 -0.78909086 -0.71675407 -1.3479856 -389.39586 0 48500 -389.39586 -389.39586 0.62258008 0.51966919 0.77908728 0.56898377 -389.39586 0 48600 -389.39586 -389.39586 0.00067716022 0.00095972553 0.0049657722 -0.003894017 -389.39586 0 48700 -389.39586 -389.39586 7.4997494e-06 6.0854916e-06 1.3849657e-05 2.5640992e-06 -389.39586 0 48777 -389.39586 -389.39586 4.646258e-08 -4.8231892e-07 -1.0596849e-06 1.6813915e-06 -389.39586 0 Loop time of 0.694841 on 1 procs for 419 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 = -389.395739301 -389.395862831 -389.395862831 Force two-norm initial, final = 0.156992 2.47806e-09 Force max component initial, final = 0.133566 2.02715e-09 Final line search alpha, max atom move = 1 2.02715e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59615 | 0.59615 | 0.59615 | 0.0 | 85.80 Neigh | 0.0088549 | 0.0088549 | 0.0088549 | 0.0 | 1.27 Comm | 0.017728 | 0.017728 | 0.017728 | 0.0 | 2.55 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.07 Other | | 0.07154 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 48777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48777 -389.41036 -389.41036 2.2468447 -74.824843 20.017981 61.547396 -389.41036 0 48800 -389.41048 -389.41048 -1.780283 -4.0995321 0.67919128 -1.9205081 -389.41048 0 48900 -389.41048 -389.41048 0.25215808 0.15803874 0.22875436 0.36968112 -389.41048 0 49000 -389.41048 -389.41048 -0.0034047906 0.096911764 -0.064359144 -0.042766991 -389.41048 0 49100 -389.41048 -389.41048 -0.0027236659 0.019524671 -0.032398621 0.004702952 -389.41048 0 49200 -389.41048 -389.41048 -6.978834e-07 -8.1981447e-05 3.6450137e-05 4.343766e-05 -389.41048 0 49220 -389.41048 -389.41048 -2.1049047e-06 5.0001828e-06 -1.5513176e-05 4.1982789e-06 -389.41048 0 Loop time of 0.997916 on 1 procs for 443 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 = -389.410359754 -389.410482562 -389.410482562 Force two-norm initial, final = 0.126032 2.24835e-08 Force max component initial, final = 0.0902249 1.87052e-08 Final line search alpha, max atom move = 1 1.87052e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79519 | 0.79519 | 0.79519 | 0.0 | 79.69 Neigh | 0.023164 | 0.023164 | 0.023164 | 0.0 | 2.32 Comm | 0.061296 | 0.061296 | 0.061296 | 0.0 | 6.14 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.05 Other | | 0.1176 | | | 11.79 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: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 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 : 49220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49220 -389.42631 -389.42631 -13.4556 -82.487998 20.556301 21.564897 -389.42631 0 49300 -389.42643 -389.42643 -0.0061824607 -0.01693362 0.00439376 -0.0060075226 -389.42643 0 49400 -389.42643 -389.42643 -0.010669931 -0.014351811 -0.0097630867 -0.007894895 -389.42643 0 49500 -389.42643 -389.42643 -0.00033032509 -0.0016307341 0.00053034229 0.0001094165 -389.42643 0 49600 -389.42643 -389.42643 7.4132739e-08 -5.8014801e-06 6.4373522e-06 -4.1347398e-07 -389.42643 0 49700 -389.42643 -389.42643 -6.1670301e-07 -6.0251803e-07 -7.3830576e-07 -5.0928523e-07 -389.42643 0 49714 -389.42643 -389.42643 1.2537609e-09 -7.8834984e-10 -7.4519758e-09 1.2001608e-08 -389.42643 0 Loop time of 0.919997 on 1 procs for 494 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 = -389.426312046 -389.426428051 -389.426428051 Force two-norm initial, final = 0.112987 5.69217e-11 Force max component initial, final = 0.0994653 1.44707e-11 Final line search alpha, max atom move = 1 1.44707e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77905 | 0.77905 | 0.77905 | 0.0 | 84.68 Neigh | 0.005213 | 0.005213 | 0.005213 | 0.0 | 0.57 Comm | 0.050339 | 0.050339 | 0.050339 | 0.0 | 5.47 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.05 Other | | 0.08479 | | | 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: 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 = 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 : 49714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49714 -389.4401 -389.4401 -19.117173 -78.321904 25.020164 -4.0497801 -389.4401 0 49800 -389.44018 -389.44018 -0.0082947224 -0.019282882 0.011317881 -0.016919167 -389.44018 0 49900 -389.44018 -389.44018 -0.0011055107 -0.0054264954 0.0034315171 -0.0013215537 -389.44018 0 50000 -389.44018 -389.44018 -4.2686762e-05 -1.4467294e-05 -7.6863566e-05 -3.6729426e-05 -389.44018 0 50100 -389.44018 -389.44018 -5.9042896e-06 -3.2208906e-05 1.1165847e-06 1.3379453e-05 -389.44018 0 50200 -389.44018 -389.44018 9.0084066e-09 1.9820466e-08 1.2468992e-09 5.9578548e-09 -389.44018 0 50300 -389.44018 -389.44018 2.533465e-09 3.3037078e-09 -5.3186312e-09 9.6153183e-09 -389.44018 0 50400 -389.44018 -389.44018 1.3301663e-10 1.7220652e-10 -1.7334454e-09 1.9602887e-09 -389.44018 0 50500 -389.44018 -389.44018 3.07034e-10 -2.5424182e-10 9.5605009e-10 2.1929373e-10 -389.44018 0 50541 -389.44018 -389.44018 -2.4103229e-10 -4.3608626e-10 3.0729716e-10 -5.9430778e-10 -389.44018 0 Loop time of 0.794186 on 1 procs for 827 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440095386 -389.440176051 -389.440176051 Force two-norm initial, final = 0.104328 1.28098e-12 Force max component initial, final = 0.0944395 7.16576e-13 Final line search alpha, max atom move = 1 7.16576e-13 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69861 | 0.69861 | 0.69861 | 0.0 | 87.97 Neigh | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.15 Comm | 0.022347 | 0.022347 | 0.022347 | 0.0 | 2.81 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.04 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.10 Other | | 0.07094 | | | 8.93 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: 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 : 50541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50541 -389.44783 -389.44783 -13.095979 -62.091654 33.509369 -10.705652 -389.44783 0 50600 -389.44786 -389.44786 0.059558625 0.17390493 -0.0050724208 0.0098433664 -389.44786 0 50700 -389.44786 -389.44786 0.032779468 0.060655283 -0.034579396 0.072262517 -389.44786 0 50800 -389.44786 -389.44786 0.016960133 0.063264713 -0.004256109 -0.0081282065 -389.44786 0 50900 -389.44786 -389.44786 0.00027234303 0.0098420395 0.0043665582 -0.013391569 -389.44786 0 51000 -389.44786 -389.44786 0.00018311228 0.00019029824 0.00016966103 0.00018937756 -389.44786 0 51014 -389.44786 -389.44786 1.9689881e-06 8.2161833e-06 2.5598045e-05 -2.7907264e-05 -389.44786 0 Loop time of 0.622085 on 1 procs for 473 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 = -389.447832975 -389.447860298 -389.447860298 Force two-norm initial, final = 0.0877429 4.69438e-08 Force max component initial, final = 0.0748669 3.36485e-08 Final line search alpha, max atom move = 1 3.36485e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52036 | 0.52036 | 0.52036 | 0.0 | 83.65 Neigh | 0.0030913 | 0.0030913 | 0.0030913 | 0.0 | 0.50 Comm | 0.026293 | 0.026293 | 0.026293 | 0.0 | 4.23 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.08 Other | | 0.07176 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 51014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51014 -389.44568 -389.44568 3.4865729 -37.897748 46.229397 2.12807 -389.44568 0 51100 -389.44568 -389.44568 0.082277182 -0.044531461 0.19992086 0.091442147 -389.44568 0 51200 -389.44568 -389.44568 0.031049655 0.050863724 0.011620383 0.030664859 -389.44568 0 51300 -389.44568 -389.44568 0.00024327734 0.00015681797 0.00034461817 0.00022839589 -389.44568 0 51400 -389.44568 -389.44568 5.2496585e-07 5.9393353e-06 1.5858842e-06 -5.950322e-06 -389.44568 0 51484 -389.44568 -389.44568 9.8453916e-09 9.4320372e-09 9.4762308e-09 1.0627907e-08 -389.44568 0 Loop time of 0.461147 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445678537 -389.445683852 -389.445683852 Force two-norm initial, final = 0.0722836 2.34726e-11 Force max component initial, final = 0.0557398 1.28144e-11 Final line search alpha, max atom move = 1 1.28144e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4059 | 0.4059 | 0.4059 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013069 | 0.013069 | 0.013069 | 0.0 | 2.83 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.10 Other | | 0.04165 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 51484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51484 -389.43031 -389.43031 28.645028 -11.310731 63.179624 34.066191 -389.43031 0 51500 -389.4304 -389.4304 -10.016191 -1.9006788 -10.429319 -17.718574 -389.4304 0 51600 -389.4304 -389.4304 -1.4646125 -0.64737041 -2.9689658 -0.77750129 -389.4304 0 51700 -389.43041 -389.43041 -0.42714938 0.19864242 -0.73550558 -0.74458499 -389.43041 0 51800 -389.43041 -389.43041 -0.40750499 -0.96612341 -0.0068039222 -0.24958764 -389.43041 0 51900 -389.43041 -389.43041 0.13325408 0.098465671 0.14946608 0.15183048 -389.43041 0 52000 -389.43041 -389.43041 0.0061368628 0.0085942051 0.0061507149 0.0036656683 -389.43041 0 52100 -389.43041 -389.43041 3.3712776e-05 4.1561207e-05 3.3199642e-05 2.6377479e-05 -389.43041 0 52200 -389.43041 -389.43041 -2.0724361e-09 5.6846061e-07 -7.4913354e-07 1.7445563e-07 -389.43041 0 52300 -389.43041 -389.43041 -2.2406502e-09 -8.2890063e-10 -5.3495281e-10 -5.3580971e-09 -389.43041 0 52313 -389.43041 -389.43041 2.5393299e-09 -5.5809185e-09 4.7077883e-09 8.4911199e-09 -389.43041 0 Loop time of 1.3414 on 1 procs for 829 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 = -389.430310265 -389.430405567 -389.430405567 Force two-norm initial, final = 0.0936741 1.50012e-11 Force max component initial, final = 0.0761775 1.02382e-11 Final line search alpha, max atom move = 1 1.02382e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1377 | 1.1377 | 1.1377 | 0.0 | 84.81 Neigh | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.06 Comm | 0.078827 | 0.078827 | 0.078827 | 0.0 | 5.88 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.07 Other | | 0.123 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 52313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52313 -389.39948 -389.39948 59.609029 11.003816 83.888799 83.934473 -389.39948 0 52400 -389.39988 -389.39988 -0.25807982 -0.27627628 1.4718253 -1.9697885 -389.39988 0 52500 -389.39988 -389.39988 -0.32952448 -0.21707257 -0.3910748 -0.38042607 -389.39988 0 52600 -389.39988 -389.39988 -0.021959154 -0.013269406 -0.028180944 -0.024427113 -389.39988 0 52700 -389.39988 -389.39988 -0.016705724 -0.010658965 -0.012672194 -0.026786011 -389.39988 0 52800 -389.39988 -389.39988 1.8730285e-06 1.1905513e-05 -1.0671813e-05 4.385385e-06 -389.39988 0 52883 -389.39988 -389.39988 -1.105829e-08 -5.6569601e-08 -1.8953136e-08 4.2347868e-08 -389.39988 0 Loop time of 0.99796 on 1 procs for 570 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 = -389.399475808 -389.399877879 -389.399877879 Force two-norm initial, final = 0.15837 2.25007e-10 Force max component initial, final = 0.101207 6.8223e-11 Final line search alpha, max atom move = 1 6.8223e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83158 | 0.83158 | 0.83158 | 0.0 | 83.33 Neigh | 0.0253 | 0.0253 | 0.0253 | 0.0 | 2.54 Comm | 0.017243 | 0.017243 | 0.017243 | 0.0 | 1.73 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.06 Other | | 0.1231 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 52883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52883 -389.35251 -389.35251 93.824611 23.506731 107.28324 150.68387 -389.35251 0 52900 -389.35346 -389.35346 -65.043022 -70.309528 -63.038855 -61.780683 -389.35346 0 53000 -389.35356 -389.35356 -0.24944795 2.6051434 -0.073456276 -3.280031 -389.35356 0 53100 -389.35356 -389.35356 -0.12662824 -1.0506517 0.35777764 0.31298932 -389.35356 0 53200 -389.35356 -389.35356 -0.008317479 -0.022973345 -0.11461799 0.1126389 -389.35356 0 53300 -389.35356 -389.35356 4.4609162e-05 0.000718745 -0.00081361156 0.00022869405 -389.35356 0 53400 -389.35356 -389.35356 4.1966965e-05 0.00010139654 -4.7247199e-05 7.1751559e-05 -389.35356 0 53500 -389.35356 -389.35356 -2.6323878e-08 -1.8339586e-07 2.1192369e-07 -1.0749946e-07 -389.35356 0 53600 -389.35356 -389.35356 2.1886934e-10 1.430053e-08 -1.2829292e-08 -8.1463062e-10 -389.35356 0 53630 -389.35356 -389.35356 -9.4052116e-10 2.1047997e-09 1.7423254e-09 -6.6686886e-09 -389.35356 0 Loop time of 0.888478 on 1 procs for 747 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352514628 -389.353563283 -389.353563283 Force two-norm initial, final = 0.247514 8.94938e-12 Force max component initial, final = 0.181712 8.04205e-12 Final line search alpha, max atom move = 1 8.04205e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75119 | 0.75119 | 0.75119 | 0.0 | 84.55 Neigh | 0.033774 | 0.033774 | 0.033774 | 0.0 | 3.80 Comm | 0.024974 | 0.024974 | 0.024974 | 0.0 | 2.81 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.09 Other | | 0.07756 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 53630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53630 -389.29086 -389.29086 136.98892 41.923517 132.35779 236.68546 -389.29086 0 53700 -389.29303 -389.29303 12.817977 18.348998 11.556447 8.548486 -389.29303 0 53800 -389.29306 -389.29306 0.012388977 -0.42655499 0.40066919 0.063052731 -389.29306 0 53900 -389.29306 -389.29306 0.010304926 0.0073645121 0.008992525 0.014557741 -389.29306 0 54000 -389.29306 -389.29306 5.8798042e-08 1.363353e-06 1.1636036e-06 -2.3505625e-06 -389.29306 0 54100 -389.29306 -389.29306 2.2331843e-08 9.5216656e-08 -6.9528684e-09 -2.1268257e-08 -389.29306 0 54184 -389.29306 -389.29306 1.4501817e-09 2.2748138e-09 6.2853653e-10 1.4471948e-09 -389.29306 0 Loop time of 0.769798 on 1 procs for 554 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 = -389.290861708 -389.293062361 -389.293062361 Force two-norm initial, final = 0.360423 3.98383e-12 Force max component initial, final = 0.285473 2.74494e-12 Final line search alpha, max atom move = 1 2.74494e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62969 | 0.62969 | 0.62969 | 0.0 | 81.80 Neigh | 0.026038 | 0.026038 | 0.026038 | 0.0 | 3.38 Comm | 0.01896 | 0.01896 | 0.01896 | 0.0 | 2.46 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.08 Other | | 0.09438 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 54184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54184 -389.21872 -389.21872 192.41388 81.20898 157.3768 338.65586 -389.21872 0 54200 -389.22212 -389.22212 72.35485 112.3499 44.143808 60.57084 -389.22212 0 54300 -389.22273 -389.22273 -0.52065017 -0.13307403 -0.29290746 -1.135969 -389.22273 0 54400 -389.22274 -389.22274 0.06632164 0.68955342 0.19715035 -0.68773885 -389.22274 0 54500 -389.22274 -389.22274 0.11985288 0.64590819 -0.14125476 -0.14509481 -389.22274 0 54600 -389.22274 -389.22274 0.035782584 0.01729258 0.063792148 0.026263025 -389.22274 0 54700 -389.22274 -389.22274 -5.3269445e-05 0.0028044935 -0.00021575816 -0.0027485437 -389.22274 0 54800 -389.22274 -389.22274 3.4377176e-05 2.4434264e-05 4.3638531e-05 3.5058733e-05 -389.22274 0 54900 -389.22274 -389.22274 -2.09408e-06 -2.6414866e-06 -1.5754955e-06 -2.065258e-06 -389.22274 0 54976 -389.22274 -389.22274 -2.081407e-08 -1.6770478e-08 -2.1133279e-08 -2.4538454e-08 -389.22274 0 Loop time of 1.44647 on 1 procs for 792 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218716219 -389.22273659 -389.22273659 Force two-norm initial, final = 0.495752 6.27799e-11 Force max component initial, final = 0.408577 2.96049e-11 Final line search alpha, max atom move = 1 2.96049e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2231 | 1.2231 | 1.2231 | 0.0 | 84.56 Neigh | 0.039285 | 0.039285 | 0.039285 | 0.0 | 2.72 Comm | 0.058901 | 0.058901 | 0.058901 | 0.0 | 4.07 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.07 Other | | 0.124 | | | 8.57 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: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 54976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54976 -389.14336 -389.14336 254.54853 137.86403 179.00925 446.77231 -389.14336 0 55000 -389.14924 -389.14924 -159.7748 -157.17001 -100.21538 -221.939 -389.14924 0 55100 -389.14984 -389.14984 3.5119051 3.4565815 3.0784218 4.0007121 -389.14984 0 55200 -389.14987 -389.14987 -4.2086591 -5.8545487 -3.3975327 -3.373896 -389.14987 0 55300 -389.14987 -389.14987 -0.066063082 -0.47276015 0.67711033 -0.40253943 -389.14987 0 55400 -389.14987 -389.14987 -0.0065545891 0.03044177 -0.074475812 0.024370275 -389.14987 0 55500 -389.14987 -389.14987 -0.00016384921 -0.0005861491 -0.0037619569 0.0038565583 -389.14987 0 55600 -389.14987 -389.14987 -9.6831987e-06 -9.6749665e-06 -1.0289398e-05 -9.0852315e-06 -389.14987 0 55700 -389.14987 -389.14987 -3.0544517e-08 5.503165e-08 -1.2983351e-07 -1.6831687e-08 -389.14987 0 55800 -389.14987 -389.14987 1.3730006e-08 8.8041937e-09 1.8744526e-08 1.3641299e-08 -389.14987 0 55801 -389.14987 -389.14987 -3.0083193e-10 -8.4816658e-10 2.2435653e-09 -2.2978946e-09 -389.14987 0 Loop time of 1.0164 on 1 procs for 825 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 = -389.143360012 -389.14987263 -389.14987263 Force two-norm initial, final = 0.642216 4.76888e-12 Force max component initial, final = 0.539241 2.77351e-12 Final line search alpha, max atom move = 1 2.77351e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84865 | 0.84865 | 0.84865 | 0.0 | 83.50 Neigh | 0.045974 | 0.045974 | 0.045974 | 0.0 | 4.52 Comm | 0.032544 | 0.032544 | 0.032544 | 0.0 | 3.20 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.09 Other | | 0.08815 | | | 8.67 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: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55801 -389.07455 -389.07455 315.51728 206.16829 192.93964 547.44391 -389.07455 0 55900 -389.08379 -389.08379 -0.203527 25.007923 -25.324044 -0.29446042 -389.08379 0 56000 -389.08387 -389.08387 1.4728195 2.0235676 3.3139231 -0.91903216 -389.08387 0 56100 -389.08387 -389.08387 0.80382737 1.3910492 -0.061982341 1.0824152 -389.08387 0 56200 -389.08387 -389.08387 0.37582389 0.15078105 0.69503287 0.28165774 -389.08387 0 56300 -389.08387 -389.08387 0.1898454 0.23732947 0.11150916 0.22069758 -389.08387 0 56400 -389.08387 -389.08387 0.082049306 0.0084319081 0.15221661 0.085499405 -389.08387 0 56500 -389.08387 -389.08387 0.0071390735 0.017735523 -0.004648511 0.0083302089 -389.08387 0 56600 -389.08387 -389.08387 6.5990283e-05 6.2508375e-05 8.1525561e-05 5.3936914e-05 -389.08387 0 56700 -389.08387 -389.08387 8.7442588e-07 -6.7524581e-06 1.3945849e-05 -4.5701132e-06 -389.08387 0 56800 -389.08387 -389.08387 3.6707149e-07 1.1033722e-08 4.0552884e-07 6.846519e-07 -389.08387 0 56900 -389.08387 -389.08387 1.5143076e-08 4.0259565e-08 -1.3300822e-08 1.8470484e-08 -389.08387 0 57000 -389.08387 -389.08387 -7.4131513e-10 -1.0478411e-09 -1.0238343e-09 -1.5226995e-10 -389.08387 0 57100 -389.08387 -389.08387 -2.1179055e-11 7.9224282e-11 7.7420109e-12 -1.5050346e-10 -389.08387 0 57108 -389.08387 -389.08387 6.85059e-10 6.4906872e-10 6.8812038e-10 7.1798791e-10 -389.08387 0 Loop time of 1.66321 on 1 procs for 1307 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 = -389.074551367 -389.083872843 -389.083872843 Force two-norm initial, final = 0.782615 1.64584e-12 Force max component initial, final = 0.661139 8.67117e-13 Final line search alpha, max atom move = 1 8.67117e-13 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3424 | 1.3424 | 1.3424 | 0.0 | 80.71 Neigh | 0.089826 | 0.089826 | 0.089826 | 0.0 | 5.40 Comm | 0.067249 | 0.067249 | 0.067249 | 0.0 | 4.04 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.08 Other | | 0.1622 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 94 Dangerous builds = 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 : 57108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57108 -389.02246 -389.02246 364.56971 276.24989 194.60926 622.84997 -389.02246 0 57200 -389.03379 -389.03379 12.717901 24.995109 -1.1882362 14.34683 -389.03379 0 57300 -389.03396 -389.03396 0.10538153 0.31200778 0.042351815 -0.038215018 -389.03396 0 57400 -389.03396 -389.03396 0.70204208 1.1518915 0.05757591 0.89665884 -389.03396 0 57500 -389.03396 -389.03396 0.18098972 -0.78011635 0.58163978 0.74144573 -389.03396 0 57600 -389.03396 -389.03396 -0.11180307 -0.14255374 -0.098011095 -0.09484438 -389.03396 0 57700 -389.03396 -389.03396 0.00037627219 0.00028239174 0.00062000988 0.00022641494 -389.03396 0 57800 -389.03396 -389.03396 -0.0001194674 -0.00011737577 -0.00012820747 -0.00011281896 -389.03396 0 57900 -389.03396 -389.03396 -3.7861037e-08 -9.6767577e-08 1.8858969e-08 -3.5674502e-08 -389.03396 0 57952 -389.03396 -389.03396 -4.2773863e-08 -4.3720542e-08 -5.2973649e-08 -3.1627397e-08 -389.03396 0 Loop time of 1.1957 on 1 procs for 844 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 = -389.022460606 -389.033963256 -389.033963256 Force two-norm initial, final = 0.893066 1.03509e-10 Force max component initial, final = 0.752785 6.40791e-11 Final line search alpha, max atom move = 1 6.40791e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0175 | 1.0175 | 1.0175 | 0.0 | 85.10 Neigh | 0.047134 | 0.047134 | 0.047134 | 0.0 | 3.94 Comm | 0.043132 | 0.043132 | 0.043132 | 0.0 | 3.61 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.07 Other | | 0.08676 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57952 -388.9939 -388.9939 389.39222 332.959 181.2866 653.93104 -388.9939 0 58000 -389.00463 -389.00463 -27.019527 -41.701676 18.193557 -57.550463 -389.00463 0 58100 -389.00568 -389.00568 -8.2428177 -0.86018948 -16.448117 -7.4201462 -389.00568 0 58200 -389.00569 -389.00569 -0.16709414 -0.15535891 -0.82816438 0.48224086 -389.00569 0 58300 -389.00569 -389.00569 -0.59483958 -0.30613584 -0.72166987 -0.75671303 -389.00569 0 58400 -389.00569 -389.00569 -0.52077211 -0.42175136 -0.47573686 -0.66482812 -389.00569 0 58500 -389.00569 -389.00569 0.0060488977 0.0054133811 0.0061670141 0.0065662979 -389.00569 0 58600 -389.00569 -389.00569 -5.7005173e-05 0.00066182509 -0.00041688471 -0.0004159559 -389.00569 0 58683 -389.00569 -389.00569 1.1807468e-05 1.722491e-05 6.993481e-06 1.1204012e-05 -389.00569 0 Loop time of 0.805327 on 1 procs for 731 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993900314 -389.0056905 -389.0056905 Force two-norm initial, final = 0.946287 3.22111e-08 Force max component initial, final = 0.791071 2.08552e-08 Final line search alpha, max atom move = 1 2.08552e-08 Iterations, force evaluations = 731 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66079 | 0.66079 | 0.66079 | 0.0 | 82.05 Neigh | 0.05415 | 0.05415 | 0.05415 | 0.0 | 6.72 Comm | 0.024209 | 0.024209 | 0.024209 | 0.0 | 3.01 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.09 Other | | 0.06531 | | | 8.11 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 = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58683 -388.98867 -388.98867 381.86401 360.79184 154.66269 630.1375 -388.98867 0 58700 -388.99667 -388.99667 -32.513273 61.226981 53.189346 -211.95615 -388.99667 0 58800 -388.99842 -388.99842 37.547061 51.460398 28.19385 32.986935 -388.99842 0 58900 -388.99849 -388.99849 -3.8413551 -7.2242416 -1.687063 -2.6127608 -388.99849 0 59000 -388.99849 -388.99849 -0.93686438 -1.386158 -0.33367181 -1.0907634 -388.99849 0 59100 -388.99849 -388.99849 0.06404002 0.26002686 -0.13239997 0.064493172 -388.99849 0 59200 -388.99849 -388.99849 0.042135886 0.069964329 0.065113767 -0.0086704387 -388.99849 0 59300 -388.99849 -388.99849 0.001027869 0.00037253179 -0.0066137449 0.00932482 -388.99849 0 59400 -388.99849 -388.99849 -0.030340241 -0.043743293 -0.032468664 -0.014808765 -388.99849 0 59500 -388.99849 -388.99849 3.7104806e-06 -2.0984746e-06 1.2554632e-05 6.7528414e-07 -388.99849 0 59600 -388.99849 -388.99849 -3.2792031e-08 -2.5737759e-08 -5.1227694e-08 -2.141064e-08 -388.99849 0 59700 -388.99849 -388.99849 -7.9214331e-09 -1.073868e-08 -6.079597e-09 -6.9460219e-09 -388.99849 0 59759 -388.99849 -388.99849 9.1692975e-10 1.1766776e-09 5.4807046e-10 1.0260411e-09 -388.99849 0 Loop time of 1.52359 on 1 procs for 1076 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 = -388.988674411 -388.998490581 -388.998490581 Force two-norm initial, final = 0.924499 4.15148e-12 Force max component initial, final = 0.763014 1.42577e-12 Final line search alpha, max atom move = 1 1.42577e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2872 | 1.2872 | 1.2872 | 0.0 | 84.49 Neigh | 0.064969 | 0.064969 | 0.064969 | 0.0 | 4.26 Comm | 0.032686 | 0.032686 | 0.032686 | 0.0 | 2.15 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.07 Other | | 0.1375 | | | 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: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 113 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 : 59759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59759 -389.00007 -389.00007 344.15432 353.12494 120.78598 558.55205 -389.00007 0 59800 -389.00597 -389.00597 16.226927 55.317065 3.8768165 -10.513101 -389.00597 0 59900 -389.00679 -389.00679 -0.044472973 0.45629296 -3.5448672 2.9551554 -389.00679 0 60000 -389.00681 -389.00681 -1.6205569 0.26616072 -2.1158342 -3.0119972 -389.00681 0 60100 -389.00681 -389.00681 -0.4022045 -0.97498688 -0.37829315 0.14666652 -389.00681 0 60200 -389.00681 -389.00681 -1.3947202 -0.91957731 -1.7948695 -1.4697137 -389.00681 0 60300 -389.00681 -389.00681 0.0046760119 -0.025342788 0.038299167 0.0010716574 -389.00681 0 60400 -389.00681 -389.00681 -0.0071781717 0.020790124 -0.0015354523 -0.040789186 -389.00681 0 60405 -389.00681 -389.00681 -0.00098445305 -0.010251138 0.0082998527 -0.0010020742 -389.00681 0 Loop time of 0.73845 on 1 procs for 646 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 = -389.000069749 -389.006813247 -389.006813247 Force two-norm initial, final = 0.833199 3.7447e-05 Force max component initial, final = 0.676922 1.24295e-05 Final line search alpha, max atom move = 1 1.24295e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59567 | 0.59567 | 0.59567 | 0.0 | 80.67 Neigh | 0.061248 | 0.061248 | 0.061248 | 0.0 | 8.29 Comm | 0.021799 | 0.021799 | 0.021799 | 0.0 | 2.95 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.08 Other | | 0.059 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60405 -389.01949 -389.01949 285.71167 314.05488 85.861331 457.2188 -389.01949 0 60500 -389.02341 -389.02341 -10.282105 -29.154575 8.8813817 -10.573122 -389.02341 0 60600 -389.02344 -389.02344 -2.149994 -3.1093565 -1.0693536 -2.2712719 -389.02344 0 60700 -389.02344 -389.02344 -1.9006405 -2.8127432 0.21927161 -3.1084498 -389.02344 0 60800 -389.02344 -389.02344 0.13170974 0.066412623 0.13217444 0.19654217 -389.02344 0 60900 -389.02344 -389.02344 0.17464302 0.31484724 0.18673703 0.022344782 -389.02344 0 61000 -389.02344 -389.02344 0.26816936 0.22325648 0.29650832 0.2847433 -389.02344 0 61100 -389.02344 -389.02344 0.11845969 0.14438897 0.12732807 0.083662034 -389.02344 0 61200 -389.02344 -389.02344 -0.039179231 -0.21785739 -0.068194271 0.16851397 -389.02344 0 61257 -389.02344 -389.02344 0.0038009808 0.0051326773 0.0049606218 0.0013096433 -389.02344 0 Loop time of 0.931473 on 1 procs for 852 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 = -389.019493057 -389.023440728 -389.023440728 Force two-norm initial, final = 0.694216 1.07128e-05 Force max component initial, final = 0.554505 6.22671e-06 Final line search alpha, max atom move = 1 6.22671e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79867 | 0.79867 | 0.79867 | 0.0 | 85.74 Neigh | 0.033044 | 0.033044 | 0.033044 | 0.0 | 3.55 Comm | 0.025366 | 0.025366 | 0.025366 | 0.0 | 2.72 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.08 Other | | 0.07342 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 61257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61257 -389.03991 -389.03991 215.94063 252.95931 53.453147 341.40944 -389.03991 0 61300 -389.04178 -389.04178 -6.1224995 10.016932 -52.988729 24.604298 -389.04178 0 61400 -389.04188 -389.04188 -0.27013291 -2.7481323 -0.87693104 2.8146646 -389.04188 0 61500 -389.04188 -389.04188 -0.042415487 -0.036834017 -0.042490671 -0.047921774 -389.04188 0 61600 -389.04188 -389.04188 -0.12141225 -0.081834971 -0.11548175 -0.16692004 -389.04188 0 61700 -389.04188 -389.04188 0.00034777517 0.00037359054 0.00039219392 0.00027754105 -389.04188 0 61800 -389.04188 -389.04188 1.3721646e-05 2.2906507e-05 1.6384233e-05 1.8741975e-06 -389.04188 0 61900 -389.04188 -389.04188 -1.71626e-07 -1.7285917e-07 1.9032357e-08 -3.6105119e-07 -389.04188 0 61929 -389.04188 -389.04188 -9.2015032e-09 1.6142604e-09 1.2141841e-08 -4.1360612e-08 -389.04188 0 Loop time of 0.774613 on 1 procs for 672 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 = -389.0399142 -389.041884104 -389.041884104 Force two-norm initial, final = 0.528696 6.02934e-11 Force max component initial, final = 0.414273 5.01889e-11 Final line search alpha, max atom move = 1 5.01889e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6597 | 0.6597 | 0.6597 | 0.0 | 85.17 Neigh | 0.031941 | 0.031941 | 0.031941 | 0.0 | 4.12 Comm | 0.021191 | 0.021191 | 0.021191 | 0.0 | 2.74 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.09 Other | | 0.06094 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19374 ave 19374 max 19374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19374 Ave neighs/atom = 167.017 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 : 61929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61929 -389.05639 -389.05639 142.18947 179.80105 25.004617 221.76274 -389.05639 0 62000 -389.05716 -389.05716 -1.5150343 -4.1249371 5.0777804 -5.4979464 -389.05716 0 62100 -389.05717 -389.05717 0.21767719 -0.39272497 0.44186782 0.60388873 -389.05717 0 62200 -389.05717 -389.05717 0.22444122 0.42663593 0.5978859 -0.35119817 -389.05717 0 62300 -389.05717 -389.05717 -0.1207258 0.6053544 -0.39622874 -0.57130305 -389.05717 0 62400 -389.05717 -389.05717 0.0023900262 0.00058603379 0.01858753 -0.012003485 -389.05717 0 62500 -389.05717 -389.05717 6.7466366e-06 3.2741784e-05 -1.3393708e-05 8.9183311e-07 -389.05717 0 62600 -389.05717 -389.05717 5.9446385e-07 3.3437065e-07 6.4257756e-07 8.0644333e-07 -389.05717 0 62700 -389.05717 -389.05717 -1.2003316e-07 -7.8188981e-08 -2.0490232e-07 -7.7008181e-08 -389.05717 0 62800 -389.05717 -389.05717 1.1404897e-08 1.0168938e-08 1.4258695e-08 9.7870569e-09 -389.05717 0 62838 -389.05717 -389.05717 -1.0651867e-09 -1.3571868e-09 -1.0825889e-09 -7.5578429e-10 -389.05717 0 Loop time of 1.08669 on 1 procs for 909 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0563898 -389.057171569 -389.057171569 Force two-norm initial, final = 0.353392 2.85128e-12 Force max component initial, final = 0.269189 1.64758e-12 Final line search alpha, max atom move = 1 1.64758e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90383 | 0.90383 | 0.90383 | 0.0 | 83.17 Neigh | 0.028816 | 0.028816 | 0.028816 | 0.0 | 2.65 Comm | 0.026163 | 0.026163 | 0.026163 | 0.0 | 2.41 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.08 Other | | 0.1268 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62838 -389.06581 -389.06581 71.916639 104.44878 0.46070613 110.84043 -389.06581 0 62900 -389.066 -389.066 -11.902386 -7.6876843 -13.909419 -14.110055 -389.066 0 63000 -389.06601 -389.06601 -0.0027402509 0.046739488 0.035418101 -0.090378342 -389.06601 0 63100 -389.06601 -389.06601 -0.0091898512 -0.14706419 0.035975335 0.083519304 -389.06601 0 63200 -389.06601 -389.06601 0.15497753 -0.069215609 0.1795944 0.35455379 -389.06601 0 63300 -389.06601 -389.06601 0.0059174053 0.0045164902 0.0066924354 0.0065432904 -389.06601 0 63400 -389.06601 -389.06601 0.00043929237 0.00043909667 0.00042796703 0.00045081341 -389.06601 0 63500 -389.06601 -389.06601 5.8013381e-05 4.9813844e-05 5.4407232e-05 6.9819066e-05 -389.06601 0 63600 -389.06601 -389.06601 6.6238601e-06 6.0458635e-06 7.0762192e-06 6.7494977e-06 -389.06601 0 63700 -389.06601 -389.06601 1.62011e-08 1.7966425e-08 1.8263845e-08 1.2373031e-08 -389.06601 0 63738 -389.06601 -389.06601 2.748964e-09 -2.1713712e-09 7.2770029e-09 3.1412604e-09 -389.06601 0 Loop time of 1.04022 on 1 procs for 900 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 = -389.065814459 -389.066006309 -389.066006309 Force two-norm initial, final = 0.187475 1.77212e-11 Force max component initial, final = 0.134575 8.83695e-12 Final line search alpha, max atom move = 1 8.83695e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88569 | 0.88569 | 0.88569 | 0.0 | 85.14 Neigh | 0.011648 | 0.011648 | 0.011648 | 0.0 | 1.12 Comm | 0.024761 | 0.024761 | 0.024761 | 0.0 | 2.38 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.08 Other | | 0.1171 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63738 -389.06666 -389.06666 4.9157931 29.026222 -21.742457 7.463614 -389.06666 0 63800 -389.06666 -389.06666 0.046407041 -0.18082282 0.10081226 0.21923168 -389.06666 0 63900 -389.06666 -389.06666 0.060361255 0.092171016 0.065613273 0.023299476 -389.06666 0 64000 -389.06666 -389.06666 0.0019095417 -0.0026178866 0.0092614335 -0.00091492187 -389.06666 0 64100 -389.06666 -389.06666 0.0011969697 -0.0033790622 -0.0030187253 0.0099886965 -389.06666 0 64200 -389.06666 -389.06666 1.2914168e-06 5.4098537e-07 3.6683344e-06 -3.3506943e-07 -389.06666 0 64244 -389.06666 -389.06666 1.1210262e-11 8.3808987e-09 -4.6550516e-09 -3.6922163e-09 -389.06666 0 Loop time of 0.550143 on 1 procs for 506 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 = -389.066660234 -389.066662352 -389.066662352 Force two-norm initial, final = 0.0450077 4.76148e-11 Force max component initial, final = 0.0352456 1.27992e-11 Final line search alpha, max atom move = 1 1.27992e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47079 | 0.47079 | 0.47079 | 0.0 | 85.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013845 | 0.013845 | 0.013845 | 0.0 | 2.52 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.09 Other | | 0.06489 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64244 -389.0587 -389.0587 -60.768342 -46.245913 -43.348684 -92.71043 -389.0587 0 64300 -389.05883 -389.05883 1.069212 2.2856443 2.1207293 -1.1987376 -389.05883 0 64400 -389.05884 -389.05884 0.19494353 0.14418726 0.26494026 0.17570307 -389.05884 0 64500 -389.05884 -389.05884 0.015726745 0.059575834 0.039062281 -0.05145788 -389.05884 0 64600 -389.05884 -389.05884 0.02319919 -0.016245618 -0.030222894 0.11606608 -389.05884 0 64700 -389.05884 -389.05884 -6.1460192e-05 -0.0029856518 0.0046139442 -0.001812673 -389.05884 0 64800 -389.05884 -389.05884 3.1785388e-06 -2.215871e-06 5.343828e-06 6.4076594e-06 -389.05884 0 64900 -389.05884 -389.05884 -1.8152709e-07 -5.0355718e-07 -3.5375345e-08 -5.6487488e-09 -389.05884 0 65000 -389.05884 -389.05884 -2.0261458e-07 -1.6285031e-07 -2.400173e-07 -2.0497614e-07 -389.05884 0 65075 -389.05884 -389.05884 8.598556e-09 9.2765048e-09 8.4387245e-09 8.0804386e-09 -389.05884 0 Loop time of 0.999164 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 = -389.058704725 -389.058838366 -389.058838366 Force two-norm initial, final = 0.138782 1.9297e-11 Force max component initial, final = 0.112576 1.12633e-11 Final line search alpha, max atom move = 1 1.12633e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85841 | 0.85841 | 0.85841 | 0.0 | 85.91 Neigh | 0.014672 | 0.014672 | 0.014672 | 0.0 | 1.47 Comm | 0.024823 | 0.024823 | 0.024823 | 0.0 | 2.48 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.08 Other | | 0.1002 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 65075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65075 -389.04304 -389.04304 -127.15102 -121.25718 -66.080826 -194.11505 -389.04304 0 65100 -389.04359 -389.04359 3.7763183 5.4964976 -9.261794 15.094251 -389.04359 0 65200 -389.04365 -389.04365 -0.72249457 -0.63050842 -0.83204477 -0.70493053 -389.04365 0 65300 -389.04366 -389.04366 0.11646256 0.16887834 0.063152419 0.11735692 -389.04366 0 65400 -389.04366 -389.04366 0.30140028 0.082219455 0.51830354 0.30367784 -389.04366 0 65500 -389.04366 -389.04366 -0.021030788 -0.2456989 -0.053762273 0.23636881 -389.04366 0 65600 -389.04366 -389.04366 0.017667566 0.018219055 0.0095954518 0.025188191 -389.04366 0 65700 -389.04366 -389.04366 0.00014309174 0.00022459115 0.00057001837 -0.0003653343 -389.04366 0 65800 -389.04366 -389.04366 6.1304326e-05 4.0867303e-05 8.4661036e-05 5.8384641e-05 -389.04366 0 65866 -389.04366 -389.04366 2.7022231e-08 2.9313464e-08 2.5166733e-08 2.6586495e-08 -389.04366 0 Loop time of 0.849562 on 1 procs for 791 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 = -389.043037635 -389.043657015 -389.043657015 Force two-norm initial, final = 0.294234 6.49929e-11 Force max component initial, final = 0.235687 3.55858e-11 Final line search alpha, max atom move = 1 3.55858e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71921 | 0.71921 | 0.71921 | 0.0 | 84.66 Neigh | 0.025966 | 0.025966 | 0.025966 | 0.0 | 3.06 Comm | 0.025634 | 0.025634 | 0.025634 | 0.0 | 3.02 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.10 Other | | 0.0777 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19392 ave 19392 max 19392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19392 Ave neighs/atom = 167.172 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 : 65866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65866 -389.02221 -389.02221 -196.31747 -195.85755 -91.712584 -301.38229 -389.02221 0 65900 -389.02366 -389.02366 -3.6268291 -30.593045 21.876902 -2.164344 -389.02366 0 66000 -389.02383 -389.02383 1.6979425 2.5504535 -0.16870637 2.7120803 -389.02383 0 66100 -389.02383 -389.02383 1.1542245 0.56582317 0.34067108 2.5561792 -389.02383 0 66200 -389.02383 -389.02383 1.5842802 0.063250957 1.4539965 3.235593 -389.02383 0 66300 -389.02383 -389.02383 0.080514288 0.62663541 -0.19254528 -0.19254727 -389.02383 0 66400 -389.02383 -389.02383 0.020723678 -0.088385985 0.096463805 0.054093214 -389.02383 0 66500 -389.02383 -389.02383 0.011683599 0.015078049 0.009311175 0.010661572 -389.02383 0 66600 -389.02383 -389.02383 0.0062739668 0.016250592 0.0011093546 0.0014619542 -389.02383 0 66700 -389.02383 -389.02383 -3.5462728e-07 8.6914726e-06 -1.1303543e-05 1.5481883e-06 -389.02383 0 66800 -389.02383 -389.02383 5.4452579e-07 6.5316609e-07 5.3706533e-07 4.4334595e-07 -389.02383 0 66871 -389.02383 -389.02383 -8.4356857e-09 -1.1279028e-08 -8.3861336e-09 -5.6418951e-09 -389.02383 0 Loop time of 1.2838 on 1 procs for 1005 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 = -389.022211356 -389.02383072 -389.02383072 Force two-norm initial, final = 0.45807 2.07492e-11 Force max component initial, final = 0.365851 1.36882e-11 Final line search alpha, max atom move = 1 1.36882e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.116 | 1.116 | 1.116 | 0.0 | 86.93 Neigh | 0.019795 | 0.019795 | 0.019795 | 0.0 | 1.54 Comm | 0.029733 | 0.029733 | 0.029733 | 0.0 | 2.32 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.08 Other | | 0.1171 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19400 ave 19400 max 19400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19400 Ave neighs/atom = 167.241 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 : 66871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66871 -389.0006 -389.0006 -268.49025 -267.4145 -121.0749 -416.98134 -389.0006 0 66900 -389.00349 -389.00349 25.181468 103.33003 -31.272194 3.4865644 -389.00349 0 67000 -389.00404 -389.00404 0.40797615 -0.75461195 0.050751449 1.9277889 -389.00404 0 67100 -389.00404 -389.00404 -0.49154571 -0.90875941 0.47786299 -1.0437407 -389.00404 0 67200 -389.00404 -389.00404 -0.57539152 -0.97470662 0.039890877 -0.79135882 -389.00404 0 67300 -389.00404 -389.00404 -0.5698327 -0.59286098 -0.42350662 -0.69313051 -389.00404 0 67400 -389.00404 -389.00404 -0.086323417 -0.10606161 0.026769709 -0.17967835 -389.00404 0 67500 -389.00404 -389.00404 -0.0026818855 0.0095283188 -0.0041957615 -0.013378214 -389.00404 0 67600 -389.00404 -389.00404 0.019361821 0.15056008 -0.07024436 -0.022230258 -389.00404 0 67700 -389.00404 -389.00404 0.0037009594 0.002836851 0.0050326989 0.0032333282 -389.00404 0 67800 -389.00404 -389.00404 9.1252637e-06 9.2973141e-06 6.2383058e-06 1.1840171e-05 -389.00404 0 67900 -389.00404 -389.00404 -4.7863052e-07 -8.0015529e-07 -4.0510639e-07 -2.3062988e-07 -389.00404 0 68000 -389.00404 -389.00404 -1.5554635e-08 -7.0867048e-08 -2.6505788e-08 5.070893e-08 -389.00404 0 68066 -389.00404 -389.00404 -1.3586449e-09 -5.0257731e-10 -2.3097475e-09 -1.2636098e-09 -389.00404 0 Loop time of 2.07562 on 1 procs for 1195 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000595874 -389.004040886 -389.004040886 Force two-norm initial, final = 0.629807 3.84636e-12 Force max component initial, final = 0.506001 2.80108e-12 Final line search alpha, max atom move = 1 2.80108e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.796 | 1.796 | 1.796 | 0.0 | 86.53 Neigh | 0.059509 | 0.059509 | 0.059509 | 0.0 | 2.87 Comm | 0.074331 | 0.074331 | 0.074331 | 0.0 | 3.58 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.06 Other | | 0.1442 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19424 ave 19424 max 19424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19424 Ave neighs/atom = 167.448 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 : 68066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68066 -388.98496 -388.98496 -339.25582 -327.49187 -152.64095 -537.63465 -388.98496 0 68100 -388.99056 -388.99056 -48.498022 -159.82738 -25.160083 39.4934 -388.99056 0 68200 -388.9914 -388.9914 -0.90280388 -1.9068191 -1.3605034 0.55891076 -388.9914 0 68300 -388.99143 -388.99143 0.67629877 -0.77615092 0.34004021 2.465007 -388.99143 0 68400 -388.99143 -388.99143 0.099192223 -0.53139906 0.52672202 0.30225371 -388.99143 0 68500 -388.99143 -388.99143 0.0089555214 0.0096681281 0.0088525533 0.0083458828 -388.99143 0 68600 -388.99143 -388.99143 0.00036715852 0.00042711744 0.0007427165 -6.8358376e-05 -388.99143 0 68700 -388.99143 -388.99143 6.4562965e-05 0.00025850382 -3.235277e-05 -3.2462153e-05 -388.99143 0 68800 -388.99143 -388.99143 1.5687221e-09 4.2633231e-08 1.2138523e-08 -5.0065588e-08 -388.99143 0 68900 -388.99143 -388.99143 -5.8792913e-08 -3.3276754e-08 -6.8358757e-08 -7.4743229e-08 -388.99143 0 68936 -388.99143 -388.99143 -3.7414126e-08 -1.7052067e-08 -1.8318004e-08 -7.6872307e-08 -388.99143 0 Loop time of 1.29075 on 1 procs for 870 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98496036 -388.991430409 -388.991430409 Force two-norm initial, final = 0.800579 9.85798e-11 Force max component initial, final = 0.652064 9.32325e-11 Final line search alpha, max atom move = 1 9.32325e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 79.57 Neigh | 0.11624 | 0.11624 | 0.11624 | 0.0 | 9.01 Comm | 0.031582 | 0.031582 | 0.031582 | 0.0 | 2.45 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.07 Other | | 0.1148 | | | 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: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 Neighbor list builds = 137 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68936 -388.98486 -388.98486 -403.69973 -367.8967 -184.86072 -658.34178 -388.98486 0 69000 -388.99484 -388.99484 -9.6537473 -27.218047 22.892403 -24.635599 -388.99484 0 69100 -388.99558 -388.99558 0.34918157 4.5860275 -1.4520347 -2.0864481 -388.99558 0 69200 -388.99565 -388.99565 1.1884247 1.3164313 1.1259468 1.1228961 -388.99565 0 69300 -388.99565 -388.99565 -0.05597333 -0.044092413 -0.10699392 -0.016833657 -388.99565 0 69400 -388.99565 -388.99565 -0.00094950666 -0.00077955184 -0.0010151518 -0.0010538163 -388.99565 0 69500 -388.99565 -388.99565 -3.7230775e-05 -3.6726977e-05 -4.2849836e-05 -3.2115511e-05 -388.99565 0 69600 -388.99565 -388.99565 3.2037322e-08 -2.6624366e-08 2.3771472e-08 9.896486e-08 -388.99565 0 69700 -388.99565 -388.99565 -3.7962754e-09 -1.8724148e-08 1.8179281e-08 -1.0843959e-08 -388.99565 0 69728 -388.99565 -388.99565 -6.5287862e-09 -6.5036089e-09 -9.0301661e-09 -4.0525835e-09 -388.99565 0 Loop time of 1.00395 on 1 procs for 792 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 = -388.984855975 -388.995651674 -388.995651674 Force two-norm initial, final = 0.960803 1.77938e-11 Force max component initial, final = 0.797851 1.09313e-11 Final line search alpha, max atom move = 1 1.09313e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83692 | 0.83692 | 0.83692 | 0.0 | 83.36 Neigh | 0.061273 | 0.061273 | 0.061273 | 0.0 | 6.10 Comm | 0.028208 | 0.028208 | 0.028208 | 0.0 | 2.81 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.09 Other | | 0.0765 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69728 -389.01151 -389.01151 -452.39484 -379.28073 -213.60347 -764.30032 -389.01151 0 69800 -389.02606 -389.02606 0.98050912 5.5458779 -16.226305 13.621955 -389.02606 0 69900 -389.02666 -389.02666 -5.9930235 -3.6721766 -9.7567613 -4.5501327 -389.02666 0 70000 -389.02666 -389.02666 -3.5963878 -2.4706392 -2.8187843 -5.4997399 -389.02666 0 70100 -389.02668 -389.02668 -0.67215199 0.40477373 -0.34669095 -2.0745387 -389.02668 0 70200 -389.02668 -389.02668 -0.93054814 -0.35821842 -1.2492139 -1.184212 -389.02668 0 70300 -389.02668 -389.02668 -0.79375408 -1.1099715 -0.047862994 -1.2234277 -389.02668 0 70400 -389.02668 -389.02668 -0.58057558 -0.46974668 -0.57087295 -0.70110711 -389.02668 0 70500 -389.02668 -389.02668 -0.3072636 0.043176041 -0.37264877 -0.59231808 -389.02668 0 70600 -389.02668 -389.02668 -0.0057214843 -0.010107944 -0.00070302056 -0.006353488 -389.02668 0 70700 -389.02668 -389.02668 -1.4267288e-05 4.6915977e-05 0.00018242923 -0.00027214707 -389.02668 0 70800 -389.02668 -389.02668 -5.9062501e-06 -1.4182937e-05 -4.8177162e-06 1.2819024e-06 -389.02668 0 70847 -389.02668 -389.02668 -3.6659612e-07 3.0369964e-06 -1.587246e-06 -2.5495388e-06 -389.02668 0 Loop time of 1.27741 on 1 procs for 1119 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 = -389.011510599 -389.026682562 -389.026682562 Force two-norm initial, final = 1.09001 5.23652e-09 Force max component initial, final = 0.925312 3.67228e-09 Final line search alpha, max atom move = 1 3.67228e-09 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0635 | 1.0635 | 1.0635 | 0.0 | 83.25 Neigh | 0.046329 | 0.046329 | 0.046329 | 0.0 | 3.63 Comm | 0.055392 | 0.055392 | 0.055392 | 0.0 | 4.34 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.08 Other | | 0.1109 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 84 Dangerous builds = 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 : 70847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70847 -389.0723 -389.0723 -469.63305 -352.72789 -229.90178 -826.26948 -389.0723 0 70900 -389.08783 -389.08783 -47.530881 74.804541 -298.48795 81.090771 -389.08783 0 71000 -389.08905 -389.08905 -2.4035758 -14.153658 0.84531473 6.0976158 -389.08905 0 71100 -389.08909 -389.08909 0.77072085 0.65235805 1.4663398 0.19346467 -389.08909 0 71200 -389.08909 -389.08909 7.6684939 11.761353 3.9075667 7.3365619 -389.08909 0 71300 -389.08909 -389.08909 -0.42639795 -1.0258637 -0.057781609 -0.19554851 -389.08909 0 71400 -389.08909 -389.08909 -0.69776785 -0.29979212 -0.76495129 -1.0285601 -389.08909 0 71500 -389.08909 -389.08909 -0.11636971 -0.13085423 0.037235512 -0.25549042 -389.08909 0 71600 -389.08909 -389.08909 -0.10072871 -0.092860048 -0.09533699 -0.11398909 -389.08909 0 71700 -389.08909 -389.08909 -0.00055595088 -0.00037125789 -0.00041941724 -0.0008771775 -389.08909 0 71800 -389.08909 -389.08909 -0.00011142883 -9.7458336e-05 -0.00012254413 -0.00011428402 -389.08909 0 71900 -389.08909 -389.08909 -2.4945867e-06 -2.3768231e-06 -2.2898202e-06 -2.8171169e-06 -389.08909 0 72000 -389.08909 -389.08909 -9.4449058e-08 -1.1714796e-07 -1.063664e-07 -5.9832814e-08 -389.08909 0 72100 -389.08909 -389.08909 9.1581178e-09 1.0017741e-08 8.7355539e-09 8.7210584e-09 -389.08909 0 72112 -389.08909 -389.08909 -1.8708626e-10 -3.8693377e-10 -9.0241742e-10 7.280924e-10 -389.08909 0 Loop time of 1.69139 on 1 procs for 1265 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 = -389.072302845 -389.089091568 -389.089091568 Force two-norm initial, final = 1.15115 2.11522e-12 Force max component initial, final = 0.999114 1.08985e-12 Final line search alpha, max atom move = 1 1.08985e-12 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4394 | 1.4394 | 1.4394 | 0.0 | 85.10 Neigh | 0.053535 | 0.053535 | 0.053535 | 0.0 | 3.17 Comm | 0.05459 | 0.05459 | 0.05459 | 0.0 | 3.23 Output | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.04 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.07 Other | | 0.142 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 117 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 : 72112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72112 -389.16311 -389.16311 -447.15166 -293.46861 -226.18047 -821.80591 -389.16311 0 72200 -389.17733 -389.17733 -19.074475 -48.627546 -17.705647 9.1097676 -389.17733 0 72300 -389.17772 -389.17772 -4.4728242 -46.200121 30.78217 1.999479 -389.17772 0 72400 -389.17775 -389.17775 -1.7371459 -1.2550627 -0.70988588 -3.2464891 -389.17775 0 72500 -389.17776 -389.17776 0.19684668 1.4203446 0.11840346 -0.948208 -389.17776 0 72600 -389.17776 -389.17776 -0.000773434 -0.0015097377 -0.003008735 0.0021981707 -389.17776 0 72700 -389.17776 -389.17776 -3.3535138e-06 1.4289555e-05 -2.8072108e-05 3.7220121e-06 -389.17776 0 72800 -389.17776 -389.17776 -3.8840215e-08 -4.4117985e-08 -3.817779e-07 3.0937524e-07 -389.17776 0 72900 -389.17776 -389.17776 -1.475942e-08 -1.8968208e-08 -1.3923101e-08 -1.1386951e-08 -389.17776 0 73000 -389.17776 -389.17776 -1.3601241e-08 -2.0671444e-08 -8.7809922e-09 -1.1351286e-08 -389.17776 0 73044 -389.17776 -389.17776 -8.920379e-09 -1.2323099e-08 -7.1736415e-09 -7.2643968e-09 -389.17776 0 Loop time of 1.34716 on 1 procs for 932 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 = -389.163112993 -389.177755795 -389.177755795 Force two-norm initial, final = 1.12059 2.22392e-11 Force max component initial, final = 0.992502 1.4864e-11 Final line search alpha, max atom move = 1 1.4864e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1684 | 1.1684 | 1.1684 | 0.0 | 86.73 Neigh | 0.048121 | 0.048121 | 0.048121 | 0.0 | 3.57 Comm | 0.028637 | 0.028637 | 0.028637 | 0.0 | 2.13 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.07 Other | | 0.1009 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73044 -389.26989 -389.26989 -395.10714 -223.5097 -203.88638 -757.92535 -389.26989 0 73100 -389.27991 -389.27991 -28.994304 -15.307953 -13.104614 -58.570345 -389.27991 0 73200 -389.28061 -389.28061 -1.7505113 -6.8230257 0.96451243 0.60697926 -389.28061 0 73300 -389.28062 -389.28062 0.83103416 1.1207802 -0.12749592 1.4998182 -389.28062 0 73400 -389.28063 -389.28063 1.7412526 1.9345354 1.9036379 1.3855845 -389.28063 0 73500 -389.28063 -389.28063 -0.16233985 -0.31183782 -0.09651229 -0.078669428 -389.28063 0 73600 -389.28063 -389.28063 0.089260431 0.14341066 -0.10026946 0.22464009 -389.28063 0 73700 -389.28063 -389.28063 -0.095667742 -0.061610746 -0.022603058 -0.20278942 -389.28063 0 73800 -389.28063 -389.28063 0.0029723782 0.0099149414 -0.012661684 0.011663877 -389.28063 0 73900 -389.28063 -389.28063 -1.81863e-05 -1.53014e-05 -1.410697e-05 -2.515053e-05 -389.28063 0 74000 -389.28063 -389.28063 1.3922394e-07 1.4056842e-07 1.3553634e-07 1.4156707e-07 -389.28063 0 74100 -389.28063 -389.28063 -2.7094956e-09 -3.832831e-09 -1.2226067e-09 -3.073049e-09 -389.28063 0 74156 -389.28063 -389.28063 -3.1448399e-10 6.7668439e-10 -1.7767905e-09 1.566541e-10 -389.28063 0 Loop time of 1.19481 on 1 procs for 1112 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 = -389.269894768 -389.280630198 -389.280630198 Force two-norm initial, final = 1.01516 3.34272e-12 Force max component initial, final = 0.9144 2.14195e-12 Final line search alpha, max atom move = 1 2.14195e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0006 | 1.0006 | 1.0006 | 0.0 | 83.74 Neigh | 0.058412 | 0.058412 | 0.058412 | 0.0 | 4.89 Comm | 0.036493 | 0.036493 | 0.036493 | 0.0 | 3.05 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.09 Other | | 0.09808 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 124 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74156 -389.37738 -389.37738 -331.16138 -164.86807 -170.20938 -658.40668 -389.37738 0 74200 -389.38373 -389.38373 -54.69129 -104.76301 -114.41225 55.101392 -389.38373 0 74300 -389.3844 -389.3844 -4.003632 -4.0854571 -4.9369606 -2.9884783 -389.3844 0 74400 -389.3844 -389.3844 -2.0385552 -1.1802311 -3.4620013 -1.4734332 -389.3844 0 74500 -389.3844 -389.3844 -2.4519933e-05 0.00023685301 0.00016314638 -0.00047355919 -389.3844 0 74600 -389.3844 -389.3844 -3.529632e-07 1.9678189e-05 -1.0728532e-05 -1.0008547e-05 -389.3844 0 74700 -389.3844 -389.3844 -2.4711943e-10 2.5762605e-09 -9.386179e-09 6.0685602e-09 -389.3844 0 74800 -389.3844 -389.3844 -1.5658647e-08 -1.3005795e-08 -1.5951569e-08 -1.8018577e-08 -389.3844 0 74813 -389.3844 -389.3844 -2.7758519e-09 -4.0198191e-09 -2.3745303e-09 -1.9332062e-09 -389.3844 0 Loop time of 0.78355 on 1 procs for 657 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 = -389.377384013 -389.384398836 -389.384398836 Force two-norm initial, final = 0.870163 8.28887e-12 Force max component initial, final = 0.793699 4.84181e-12 Final line search alpha, max atom move = 1 4.84181e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62216 | 0.62216 | 0.62216 | 0.0 | 79.40 Neigh | 0.043738 | 0.043738 | 0.043738 | 0.0 | 5.58 Comm | 0.02092 | 0.02092 | 0.02092 | 0.0 | 2.67 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.08 Other | | 0.09595 | | | 12.25 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74813 -389.47386 -389.47386 -268.66926 -129.543 -131.90686 -544.55791 -389.47386 0 74900 -389.47789 -389.47789 -25.60913 -53.307954 -25.384734 1.8652969 -389.47789 0 75000 -389.47805 -389.47805 -0.32565043 -0.88197674 0.79575316 -0.89072772 -389.47805 0 75100 -389.47805 -389.47805 -0.0056187832 -0.0094608421 0.036941976 -0.044337483 -389.47805 0 75200 -389.47805 -389.47805 -0.0029972495 0.060015808 0.058722744 -0.1277303 -389.47805 0 75227 -389.47805 -389.47805 0.014407344 0.016028688 0.013932974 0.013260369 -389.47805 0 Loop time of 0.467179 on 1 procs for 414 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 = -389.473859178 -389.478052113 -389.478052113 Force two-norm initial, final = 0.71394 3.20423e-05 Force max component initial, final = 0.656071 1.92992e-05 Final line search alpha, max atom move = 1 1.92992e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35716 | 0.35716 | 0.35716 | 0.0 | 76.45 Neigh | 0.058981 | 0.058981 | 0.058981 | 0.0 | 12.62 Comm | 0.014794 | 0.014794 | 0.014794 | 0.0 | 3.17 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.08 Other | | 0.03577 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 100 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 : 75227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75227 -389.55182 -389.55182 -211.73943 -116.63577 -93.042681 -425.53984 -389.55182 0 75300 -389.55404 -389.55404 13.704461 -29.779526 45.749487 25.143423 -389.55404 0 75400 -389.55408 -389.55408 0.78830453 0.99920365 1.4434948 -0.077784847 -389.55408 0 75500 -389.55408 -389.55408 0.21650833 0.68251095 -0.024945481 -0.0080404683 -389.55408 0 75600 -389.55408 -389.55408 -0.034078672 -0.095715093 0.0017356715 -0.0082565955 -389.55408 0 75700 -389.55408 -389.55408 0.001250481 0.00043703019 0.0023659974 0.00094841544 -389.55408 0 75800 -389.55408 -389.55408 4.392261e-06 4.8434986e-06 4.870664e-06 3.4626203e-06 -389.55408 0 75900 -389.55408 -389.55408 3.2649174e-08 1.5152672e-07 -4.8443373e-08 -5.1358241e-09 -389.55408 0 76000 -389.55408 -389.55408 -5.2541555e-09 -2.5431062e-09 -5.0719104e-09 -8.14745e-09 -389.55408 0 76100 -389.55408 -389.55408 6.5381045e-09 7.7236039e-09 4.7328141e-09 7.1578956e-09 -389.55408 0 76124 -389.55408 -389.55408 1.3172023e-09 1.8028241e-09 4.3051866e-10 1.7182641e-09 -389.55408 0 Loop time of 0.854211 on 1 procs for 897 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 = -389.551821517 -389.554076236 -389.554076236 Force two-norm initial, final = 0.558201 4.31208e-12 Force max component initial, final = 0.512462 2.17018e-12 Final line search alpha, max atom move = 1 2.17018e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72431 | 0.72431 | 0.72431 | 0.0 | 84.79 Neigh | 0.02932 | 0.02932 | 0.02932 | 0.0 | 3.43 Comm | 0.025838 | 0.025838 | 0.025838 | 0.0 | 3.02 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.09 Other | | 0.07375 | | | 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: 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 = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76124 -389.60713 -389.60713 -151.24827 -101.66773 -54.857011 -297.22006 -389.60713 0 76200 -389.60809 -389.60809 9.4027796 13.987749 12.276679 1.9439102 -389.60809 0 76300 -389.60813 -389.60813 0.12142143 0.065313375 0.062006185 0.23694473 -389.60813 0 76400 -389.60813 -389.60813 -0.10428661 -0.12362311 -0.098049883 -0.091186844 -389.60813 0 76500 -389.60813 -389.60813 -0.003875583 -0.064391034 0.015490499 0.037273786 -389.60813 0 76600 -389.60813 -389.60813 -0.00080131057 0.00086098644 -0.002486291 -0.00077862718 -389.60813 0 76700 -389.60813 -389.60813 -3.9079844e-07 -2.1376085e-06 1.272881e-05 -1.1763597e-05 -389.60813 0 76800 -389.60813 -389.60813 -4.8585094e-09 -3.0880752e-08 -8.5822775e-08 1.02128e-07 -389.60813 0 76900 -389.60813 -389.60813 7.570254e-08 7.1800602e-09 8.7781748e-08 1.3214581e-07 -389.60813 0 76901 -389.60813 -389.60813 -2.6633622e-08 -7.8049177e-08 -1.7529578e-08 1.567789e-08 -389.60813 0 Loop time of 1.34024 on 1 procs for 777 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 = -389.607132321 -389.608125383 -389.608125383 Force two-norm initial, final = 0.393562 9.98363e-11 Force max component initial, final = 0.357822 9.39407e-11 Final line search alpha, max atom move = 1 9.39407e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1748 | 1.1748 | 1.1748 | 0.0 | 87.66 Neigh | 0.040798 | 0.040798 | 0.040798 | 0.0 | 3.04 Comm | 0.024329 | 0.024329 | 0.024329 | 0.0 | 1.82 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.06 Other | | 0.09937 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19568 ave 19568 max 19568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19568 Ave neighs/atom = 168.69 Neighbor list builds = 95 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 : 76901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76901 -389.63828 -389.63828 -86.277019 -72.417459 -19.16865 -167.24495 -389.63828 0 77000 -389.63856 -389.63856 2.5340161 3.0456455 2.3680049 2.1883978 -389.63856 0 77100 -389.63857 -389.63857 0.68758868 0.77747278 0.53839853 0.74689472 -389.63857 0 77200 -389.63857 -389.63857 0.67494781 0.85152722 0.79506606 0.37825014 -389.63857 0 77300 -389.63857 -389.63857 0.21346782 0.17482959 0.12558251 0.33999137 -389.63857 0 77400 -389.63857 -389.63857 0.078407587 -0.042373118 0.015045897 0.26254998 -389.63857 0 77500 -389.63857 -389.63857 0.078043748 0.052097731 0.070141494 0.11189202 -389.63857 0 77600 -389.63857 -389.63857 0.024591804 0.030011558 0.066254536 -0.022490681 -389.63857 0 77700 -389.63857 -389.63857 0.0049320497 0.005546833 0.0079917429 0.0012575731 -389.63857 0 77800 -389.63857 -389.63857 1.7108976e-06 1.5783262e-05 6.4152288e-05 -7.4802857e-05 -389.63857 0 77900 -389.63857 -389.63857 -1.2046252e-06 -1.3582297e-06 -1.0316086e-06 -1.2240372e-06 -389.63857 0 77963 -389.63857 -389.63857 -4.4990849e-08 -2.9445934e-08 -7.1219773e-08 -3.430684e-08 -389.63857 0 Loop time of 1.37584 on 1 procs for 1062 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 = -389.638275514 -389.638566555 -389.638566555 Force two-norm initial, final = 0.225479 1.24103e-10 Force max component initial, final = 0.201305 8.57086e-11 Final line search alpha, max atom move = 1 8.57086e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1891 | 1.1891 | 1.1891 | 0.0 | 86.43 Neigh | 0.015391 | 0.015391 | 0.015391 | 0.0 | 1.12 Comm | 0.053517 | 0.053517 | 0.053517 | 0.0 | 3.89 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.08 Other | | 0.1165 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 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 : 77963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77963 -389.64625 -389.64625 -22.723729 -36.357145 11.925313 -43.739356 -389.64625 0 78000 -389.64627 -389.64627 -0.074625243 -3.3102464 -3.0451537 6.1315244 -389.64627 0 78100 -389.64627 -389.64627 0.4225488 0.10275795 0.55543313 0.60945531 -389.64627 0 78200 -389.64627 -389.64627 0.36187277 0.34068929 0.22062058 0.52430844 -389.64627 0 78300 -389.64627 -389.64627 0.054223025 0.13411316 0.13789635 -0.10934044 -389.64627 0 78400 -389.64627 -389.64627 -0.00060301879 -0.00088082518 -0.00049441265 -0.00043381854 -389.64627 0 78500 -389.64627 -389.64627 1.5279551e-05 1.3497437e-05 1.6879097e-05 1.546212e-05 -389.64627 0 78600 -389.64627 -389.64627 -5.0612977e-10 8.8683538e-09 -2.3628275e-08 1.3241532e-08 -389.64627 0 78603 -389.64627 -389.64627 -2.1257508e-10 8.5295205e-09 5.3195198e-10 -9.6991977e-09 -389.64627 0 Loop time of 0.621678 on 1 procs for 640 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 = -389.64625043 -389.646269897 -389.646269897 Force two-norm initial, final = 0.0708779 3.62895e-11 Force max component initial, final = 0.052641 1.16733e-11 Final line search alpha, max atom move = 1 1.16733e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54646 | 0.54646 | 0.54646 | 0.0 | 87.90 Neigh | 0.0024052 | 0.0024052 | 0.0024052 | 0.0 | 0.39 Comm | 0.017427 | 0.017427 | 0.017427 | 0.0 | 2.80 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.10 Other | | 0.05462 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 78603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78603 -389.63594 -389.63594 29.72902 12.426949 19.36653 57.393582 -389.63594 0 78700 -389.63597 -389.63597 0.15480583 0.24854691 0.17658767 0.039282928 -389.63597 0 78800 -389.63597 -389.63597 0.0031794779 -0.0035920308 0.074409664 -0.061279199 -389.63597 0 78900 -389.63597 -389.63597 -0.0017478916 -0.0021438636 0.0011202908 -0.0042201018 -389.63597 0 79000 -389.63597 -389.63597 4.245856e-06 4.326934e-06 4.3089401e-06 4.1016941e-06 -389.63597 0 79055 -389.63597 -389.63597 8.2454428e-09 9.1567762e-09 7.7068314e-09 7.8727207e-09 -389.63597 0 Loop time of 0.950913 on 1 procs for 452 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 = -389.635940382 -389.635972758 -389.635972758 Force two-norm initial, final = 0.0759995 2.05332e-11 Force max component initial, final = 0.0690721 1.10206e-11 Final line search alpha, max atom move = 1 1.10206e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84384 | 0.84384 | 0.84384 | 0.0 | 88.74 Neigh | 0.0072925 | 0.0072925 | 0.0072925 | 0.0 | 0.77 Comm | 0.013608 | 0.013608 | 0.013608 | 0.0 | 1.43 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.016137 | 0.016137 | 0.016137 | 0.0 | 1.70 Other | | 0.06995 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 79055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79055 -389.6222 -389.6222 38.12659 3.7345706 36.616611 74.028587 -389.6222 0 79100 -389.62225 -389.62225 -1.8291799 -0.97466946 -1.3581257 -3.1547447 -389.62225 0 79200 -389.62225 -389.62225 -1.0999789 -2.010915 -0.034823288 -1.2541985 -389.62225 0 79300 -389.62225 -389.62225 -0.7272311 -1.3436845 -1.1764417 0.33843291 -389.62225 0 79400 -389.62225 -389.62225 -0.39256369 -0.83537111 -0.37141279 0.029092816 -389.62225 0 79500 -389.62225 -389.62225 -0.0011490707 -0.0047275184 -0.0064488515 0.0077291579 -389.62225 0 79600 -389.62225 -389.62225 -0.0017145198 -0.002025638 0.00088662574 -0.0040045472 -389.62225 0 79700 -389.62225 -389.62225 -0.00024245381 -0.00026711264 -0.00011262346 -0.00034762534 -389.62225 0 79757 -389.62225 -389.62225 1.053833e-05 6.9163622e-07 2.3501765e-05 7.4215877e-06 -389.62225 0 Loop time of 1.06579 on 1 procs for 702 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 = -389.622196921 -389.622254549 -389.622254549 Force two-norm initial, final = 0.10167 8.91287e-08 Force max component initial, final = 0.0890954 2.82861e-08 Final line search alpha, max atom move = 1 2.82861e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92499 | 0.92499 | 0.92499 | 0.0 | 86.79 Neigh | 0.015681 | 0.015681 | 0.015681 | 0.0 | 1.47 Comm | 0.022609 | 0.022609 | 0.022609 | 0.0 | 2.12 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.07 Other | | 0.1015 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 79757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79757 -389.59325 -389.59325 87.751808 38.525093 53.746752 170.98358 -389.59325 0 79800 -389.5935 -389.5935 3.5564459 5.9930932 2.2120802 2.4641644 -389.5935 0 79900 -389.59352 -389.59352 2.902569 3.2908628 5.2864641 0.13038022 -389.59352 0 80000 -389.59352 -389.59352 2.0257005 0.3143049 2.4537707 3.3090261 -389.59352 0 80100 -389.59352 -389.59352 1.3508027 2.2589555 0.89694113 0.89651141 -389.59352 0 80200 -389.59353 -389.59353 -0.19835894 -0.26534715 -0.73731145 0.40758178 -389.59353 0 80300 -389.59353 -389.59353 0.070941906 0.1374479 0.027675443 0.047702377 -389.59353 0 80400 -389.59353 -389.59353 -0.016914147 0.017896297 -0.054808231 -0.013830506 -389.59353 0 80500 -389.59353 -389.59353 1.2104363e-05 0.00037198651 8.6461149e-05 -0.00042213457 -389.59353 0 80600 -389.59353 -389.59353 -1.1455623e-06 -1.0707713e-06 -1.0994003e-06 -1.2665153e-06 -389.59353 0 80700 -389.59353 -389.59353 -7.0518297e-08 -6.7821754e-08 -6.8442473e-08 -7.5290663e-08 -389.59353 0 80751 -389.59353 -389.59353 1.4857166e-09 -2.0567595e-08 -1.5331487e-08 4.0356231e-08 -389.59353 0 Loop time of 1.35495 on 1 procs for 994 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 = -389.593245208 -389.5935275 -389.5935275 Force two-norm initial, final = 0.224976 5.85767e-11 Force max component initial, final = 0.205794 4.85695e-11 Final line search alpha, max atom move = 1 4.85695e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 83.02 Neigh | 0.047156 | 0.047156 | 0.047156 | 0.0 | 3.48 Comm | 0.040667 | 0.040667 | 0.040667 | 0.0 | 3.00 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.07 Other | | 0.141 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 44 Dangerous builds = 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 : 80751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80751 -389.55455 -389.55455 126.97871 67.575344 63.105346 250.25544 -389.55455 0 80800 -389.5551 -389.5551 2.4945315 5.9644161 4.6662388 -3.1470603 -389.5551 0 80900 -389.55513 -389.55513 0.77685188 0.64080005 0.87594623 0.81380935 -389.55513 0 81000 -389.55513 -389.55513 0.070299914 0.069960379 0.069057631 0.071881731 -389.55513 0 81100 -389.55513 -389.55513 0.0012493662 0.00029139513 -0.00012062033 0.0035773238 -389.55513 0 81200 -389.55513 -389.55513 1.5724189e-08 -3.1781785e-07 -8.9885843e-07 1.2638488e-06 -389.55513 0 81300 -389.55513 -389.55513 -4.4211182e-09 -1.0416432e-09 -2.7636682e-09 -9.4580432e-09 -389.55513 0 81313 -389.55513 -389.55513 -8.0739568e-11 1.0969526e-09 7.0575337e-10 -2.0449247e-09 -389.55513 0 Loop time of 0.683952 on 1 procs for 562 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 = -389.554548939 -389.555134604 -389.555134604 Force two-norm initial, final = 0.326725 6.38734e-12 Force max component initial, final = 0.301239 2.46132e-12 Final line search alpha, max atom move = 1 2.46132e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56765 | 0.56765 | 0.56765 | 0.0 | 82.99 Neigh | 0.031483 | 0.031483 | 0.031483 | 0.0 | 4.60 Comm | 0.033897 | 0.033897 | 0.033897 | 0.0 | 4.96 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.07 Other | | 0.0503 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 81313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81313 -389.51169 -389.51169 153.28568 87.256838 64.280596 308.31959 -389.51169 0 81400 -389.51254 -389.51254 -6.4759693 -5.7608969 -7.5869735 -6.0800376 -389.51254 0 81500 -389.51256 -389.51256 -0.57695456 0.72614941 -2.132877 -0.3241361 -389.51256 0 81600 -389.51256 -389.51256 -0.40763172 -0.43228934 -0.38055669 -0.41004913 -389.51256 0 81700 -389.51256 -389.51256 0.03759113 -0.078841538 0.16263407 0.02898086 -389.51256 0 81800 -389.51256 -389.51256 0.023144177 0.024810033 0.020505922 0.024116576 -389.51256 0 81900 -389.51256 -389.51256 3.6569958e-05 6.3792596e-05 3.2281663e-05 1.3635614e-05 -389.51256 0 82000 -389.51256 -389.51256 -4.8317504e-07 9.7138471e-06 1.2238564e-05 -2.3401936e-05 -389.51256 0 82100 -389.51256 -389.51256 -1.1911189e-08 6.1727875e-08 -1.5357038e-07 5.6108942e-08 -389.51256 0 82200 -389.51256 -389.51256 1.2001826e-09 7.5335927e-10 8.7790884e-10 1.9692797e-09 -389.51256 0 82216 -389.51256 -389.51256 8.3556088e-11 2.2910569e-10 -9.3202253e-10 9.535851e-10 -389.51256 0 Loop time of 1.01166 on 1 procs for 903 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 = -389.511691074 -389.512560092 -389.512560092 Force two-norm initial, final = 0.399504 2.84712e-12 Force max component initial, final = 0.371198 1.14793e-12 Final line search alpha, max atom move = 1 1.14793e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83998 | 0.83998 | 0.83998 | 0.0 | 83.03 Neigh | 0.027862 | 0.027862 | 0.027862 | 0.0 | 2.75 Comm | 0.037781 | 0.037781 | 0.037781 | 0.0 | 3.73 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.08 Other | | 0.105 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 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 : 82216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82216 -389.46971 -389.46971 165.04471 94.81164 58.653062 341.66942 -389.46971 0 82300 -389.47072 -389.47072 6.6646833 5.2390285 6.2780667 8.4769546 -389.47072 0 82400 -389.47075 -389.47075 0.42288816 0.34117431 0.64936215 0.27812802 -389.47075 0 82500 -389.47075 -389.47075 0.11442706 0.11039389 0.13871487 0.094172405 -389.47075 0 82600 -389.47075 -389.47075 0.42300207 0.45346694 0.23665466 0.57888462 -389.47075 0 82700 -389.47075 -389.47075 -0.041322909 -0.012623128 -0.041440372 -0.069905227 -389.47075 0 82800 -389.47075 -389.47075 -0.0053792928 -0.0063440915 0.0011340044 -0.010927791 -389.47075 0 82900 -389.47075 -389.47075 -0.015217806 -0.012618561 -0.016103163 -0.016931696 -389.47075 0 83000 -389.47075 -389.47075 0.00019170662 0.00014221875 0.00030406271 0.00012883841 -389.47075 0 83100 -389.47075 -389.47075 -2.3541259e-08 -4.9580728e-07 6.2429223e-07 -1.9910873e-07 -389.47075 0 83200 -389.47075 -389.47075 5.8204398e-09 -2.5697208e-08 -2.5225792e-09 4.5681107e-08 -389.47075 0 83300 -389.47075 -389.47075 -2.3070919e-09 -4.1837049e-09 -3.518804e-09 7.8123331e-10 -389.47075 0 83313 -389.47075 -389.47075 6.154642e-09 1.0866109e-08 -1.1443588e-09 8.7421757e-09 -389.47075 0 Loop time of 1.07301 on 1 procs for 1097 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 = -389.469712815 -389.470752463 -389.470752463 Force two-norm initial, final = 0.43858 1.98651e-11 Force max component initial, final = 0.41144 1.30879e-11 Final line search alpha, max atom move = 1 1.30879e-11 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91908 | 0.91908 | 0.91908 | 0.0 | 85.65 Neigh | 0.028908 | 0.028908 | 0.028908 | 0.0 | 2.69 Comm | 0.031229 | 0.031229 | 0.031229 | 0.0 | 2.91 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.10 Other | | 0.09245 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 83313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83313 -389.43258 -389.43258 163.1527 89.64509 49.504477 350.30853 -389.43258 0 83400 -389.43362 -389.43362 -4.0534852 -2.7885701 -5.8172021 -3.5546833 -389.43362 0 83500 -389.43363 -389.43363 0.91120947 0.053043007 1.4121944 1.268391 -389.43363 0 83600 -389.43363 -389.43363 0.088849863 0.094544053 0.10611764 0.065887898 -389.43363 0 83700 -389.43363 -389.43363 0.054537905 0.047752737 0.088644619 0.027216358 -389.43363 0 83800 -389.43363 -389.43363 9.8558833e-06 2.6991337e-05 6.3722202e-06 -3.7959073e-06 -389.43363 0 83900 -389.43363 -389.43363 2.7362344e-08 4.5560378e-08 1.2792474e-08 2.373418e-08 -389.43363 0 84000 -389.43363 -389.43363 -4.8901663e-09 -4.3523961e-09 -7.2296356e-09 -3.0884673e-09 -389.43363 0 84018 -389.43363 -389.43363 -1.5768838e-10 8.1563117e-10 -1.181594e-09 -1.0710234e-10 -389.43363 0 Loop time of 0.930981 on 1 procs for 705 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 = -389.432580006 -389.433627234 -389.433627234 Force two-norm initial, final = 0.444561 2.29145e-12 Force max component initial, final = 0.421949 1.42387e-12 Final line search alpha, max atom move = 1 1.42387e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73927 | 0.73927 | 0.73927 | 0.0 | 79.41 Neigh | 0.080681 | 0.080681 | 0.080681 | 0.0 | 8.67 Comm | 0.037376 | 0.037376 | 0.037376 | 0.0 | 4.01 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.08 Other | | 0.07278 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 84018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84018 -389.40293 -389.40293 150.23627 73.521239 40.26033 336.92725 -389.40293 0 84100 -389.40381 -389.40381 -2.0220472 -3.0453609 -1.3838903 -1.6368905 -389.40381 0 84200 -389.40383 -389.40383 0.067358646 0.17612268 0.37584709 -0.34989383 -389.40383 0 84300 -389.40383 -389.40383 -0.06142773 -0.035983478 -0.065914087 -0.082385625 -389.40383 0 84400 -389.40383 -389.40383 0.0050499389 0.010877915 0.0065410119 -0.0022691105 -389.40383 0 84500 -389.40383 -389.40383 -0.00043190694 -0.00013457276 -0.0030377321 0.001876584 -389.40383 0 84600 -389.40383 -389.40383 -3.112132e-05 5.5457188e-05 -7.4082875e-05 -7.4738272e-05 -389.40383 0 84700 -389.40383 -389.40383 9.5128475e-08 4.1376113e-07 2.3989372e-06 -2.5273129e-06 -389.40383 0 84800 -389.40383 -389.40383 8.2824087e-09 3.2323302e-09 -1.1098005e-09 2.2724696e-08 -389.40383 0 84817 -389.40383 -389.40383 -2.3300563e-09 -2.5559851e-09 -9.0985165e-10 -3.5243321e-09 -389.40383 0 Loop time of 0.822575 on 1 procs for 799 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 = -389.402931895 -389.40383451 -389.40383451 Force two-norm initial, final = 0.422046 9.25425e-12 Force max component initial, final = 0.405936 4.24549e-12 Final line search alpha, max atom move = 1 4.24549e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70138 | 0.70138 | 0.70138 | 0.0 | 85.27 Neigh | 0.031129 | 0.031129 | 0.031129 | 0.0 | 3.78 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 2.79 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.09 Other | | 0.06623 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 84817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84817 -389.38218 -389.38218 130.47784 50.700522 34.00018 306.73281 -389.38218 0 84900 -389.38283 -389.38283 -15.652295 -19.932186 -1.525411 -25.499288 -389.38283 0 85000 -389.38285 -389.38285 -1.3943417 0.55966558 -2.5644519 -2.1782388 -389.38285 0 85100 -389.38285 -389.38285 -1.1962229 -0.51440947 -2.2820759 -0.79218334 -389.38285 0 85200 -389.38285 -389.38285 -0.0030597274 0.022058781 -0.087054084 0.055816121 -389.38285 0 85300 -389.38285 -389.38285 -0.00599074 0.011815478 -0.014485781 -0.015301917 -389.38285 0 85400 -389.38285 -389.38285 -0.0027674992 -0.0033191795 -0.019685461 0.014702142 -389.38285 0 85500 -389.38285 -389.38285 -0.00040419912 -0.00069439658 -0.00022876527 -0.0002894355 -389.38285 0 85600 -389.38285 -389.38285 4.3818082e-06 5.1228268e-06 8.0264748e-06 -3.8771359e-09 -389.38285 0 85700 -389.38285 -389.38285 -3.1024279e-08 -2.9789585e-08 -1.7977337e-08 -4.5305915e-08 -389.38285 0 85766 -389.38285 -389.38285 1.3579049e-09 1.4583841e-09 -6.3207772e-12 2.6216514e-09 -389.38285 0 Loop time of 1.22537 on 1 procs for 949 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 = -389.382178626 -389.382850159 -389.382850159 Force two-norm initial, final = 0.379348 6.16684e-12 Force max component initial, final = 0.369648 3.15889e-12 Final line search alpha, max atom move = 1 3.15889e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.049 | 1.049 | 1.049 | 0.0 | 85.61 Neigh | 0.036258 | 0.036258 | 0.036258 | 0.0 | 2.96 Comm | 0.03033 | 0.03033 | 0.03033 | 0.0 | 2.48 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.08 Other | | 0.1086 | | | 8.86 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: 19510 ave 19510 max 19510 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 = 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 : 85766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85766 -389.37072 -389.37072 105.52179 23.04965 30.452093 263.06364 -389.37072 0 85800 -389.37108 -389.37108 -1.278532 2.664526 -1.3905951 -5.1095268 -389.37108 0 85900 -389.37115 -389.37115 -0.49205809 -0.45658614 -0.57316737 -0.44642077 -389.37115 0 86000 -389.37115 -389.37115 0.010690966 -0.072287366 0.074102279 0.030257985 -389.37115 0 86100 -389.37115 -389.37115 0.0017006665 0.001047923 0.0027626513 0.0012914253 -389.37115 0 86112 -389.37115 -389.37115 0.00025716141 2.2499802e-06 0.00055710222 0.00021213204 -389.37115 0 Loop time of 0.738532 on 1 procs for 346 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 = -389.370724476 -389.371153439 -389.371153439 Force two-norm initial, final = 0.321893 1.89835e-06 Force max component initial, final = 0.31709 6.71712e-07 Final line search alpha, max atom move = 1 6.71712e-07 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59868 | 0.59868 | 0.59868 | 0.0 | 81.06 Neigh | 0.059711 | 0.059711 | 0.059711 | 0.0 | 8.09 Comm | 0.040709 | 0.040709 | 0.040709 | 0.0 | 5.51 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.05 Other | | 0.03894 | | | 5.27 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: 19510 ave 19510 max 19510 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 = 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 : 86112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86112 -389.36818 -389.36818 77.40463 -6.9061426 28.516281 210.60375 -389.36818 0 86200 -389.36841 -389.36841 2.4014354 5.2937523 0.2733257 1.6372283 -389.36841 0 86300 -389.36842 -389.36842 2.3300838 1.5547696 4.3759092 1.0595726 -389.36842 0 86400 -389.36842 -389.36842 1.2571158 1.5932643 2.777576 -0.59949299 -389.36842 0 86500 -389.36842 -389.36842 0.047436948 -0.48937954 0.74196644 -0.11027605 -389.36842 0 86600 -389.36842 -389.36842 0.021471984 0.020841865 0.023094472 0.020479615 -389.36842 0 86700 -389.36842 -389.36842 4.5817704e-05 -3.282482e-05 -0.00032107203 0.00049134996 -389.36842 0 86800 -389.36842 -389.36842 -6.4263479e-06 -3.1619561e-05 -6.1821537e-05 7.4162054e-05 -389.36842 0 86900 -389.36842 -389.36842 -4.6938417e-08 -5.8651654e-08 -5.2126606e-08 -3.0036991e-08 -389.36842 0 86941 -389.36842 -389.36842 2.8857591e-09 1.0435461e-08 -1.652155e-09 -1.260289e-10 -389.36842 0 Loop time of 0.897988 on 1 procs for 829 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 = -389.368176116 -389.368419882 -389.368419882 Force two-norm initial, final = 0.257631 1.37323e-11 Force max component initial, final = 0.253901 1.25833e-11 Final line search alpha, max atom move = 1 1.25833e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76283 | 0.76283 | 0.76283 | 0.0 | 84.95 Neigh | 0.028595 | 0.028595 | 0.028595 | 0.0 | 3.18 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 2.90 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.10 Other | | 0.07947 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 49 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86941 -389.37353 -389.37353 48.329654 -36.122478 26.678833 154.43261 -389.37353 0 87000 -389.37367 -389.37367 -1.2852607 -1.8312991 -7.7105181 5.686035 -389.37367 0 87100 -389.37368 -389.37368 0.33680972 0.44039727 0.58969718 -0.01966531 -389.37368 0 87200 -389.37368 -389.37368 0.66325244 0.33011495 0.17404959 1.4855928 -389.37368 0 87300 -389.37368 -389.37368 1.1109551 1.0115122 1.4510917 0.87026136 -389.37368 0 87400 -389.37368 -389.37368 0.37611279 0.27262382 0.61360027 0.2421143 -389.37368 0 87500 -389.37368 -389.37368 0.012193139 0.0085500933 0.021065841 0.0069634832 -389.37368 0 87600 -389.37368 -389.37368 0.0088463061 0.029044301 -0.0095001634 0.0069947806 -389.37368 0 87700 -389.37368 -389.37368 1.5704482e-05 1.4230986e-05 -5.7345737e-05 9.0228197e-05 -389.37368 0 87800 -389.37368 -389.37368 -7.4579033e-08 -8.2907092e-08 -5.8562588e-08 -8.2267419e-08 -389.37368 0 87900 -389.37368 -389.37368 -3.4887346e-09 -9.2902812e-09 4.5609094e-09 -5.736832e-09 -389.37368 0 88000 -389.37368 -389.37368 9.6137277e-09 1.4635534e-08 2.1237032e-08 -7.031383e-09 -389.37368 0 88007 -389.37368 -389.37368 1.4549632e-09 -2.7357315e-09 4.2333497e-09 2.8672714e-09 -389.37368 0 Loop time of 1.83194 on 1 procs for 1066 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 = -389.373532141 -389.373679067 -389.373679067 Force two-norm initial, final = 0.196283 7.68362e-12 Force max component initial, final = 0.186206 5.10479e-12 Final line search alpha, max atom move = 1 5.10479e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.57 | 1.57 | 1.57 | 0.0 | 85.70 Neigh | 0.017206 | 0.017206 | 0.017206 | 0.0 | 0.94 Comm | 0.044568 | 0.044568 | 0.044568 | 0.0 | 2.43 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.06 Other | | 0.1987 | | | 10.85 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 = 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 : 88007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88007 -389.38524 -389.38524 20.962721 -60.961838 24.35772 99.49228 -389.38524 0 88100 -389.38537 -389.38537 -0.53864094 -3.4423187 -1.7466871 3.573083 -389.38537 0 88200 -389.38537 -389.38537 -0.00083612936 0.00053061395 0.0017805756 -0.0048195776 -389.38537 0 88300 -389.38537 -389.38537 -0.000712509 -0.00067300959 -0.00080501279 -0.00065950462 -389.38537 0 88400 -389.38537 -389.38537 -5.0963812e-07 -8.6708129e-07 -6.074767e-08 -6.0108541e-07 -389.38537 0 88500 -389.38537 -389.38537 -1.6351839e-09 1.5001984e-09 -1.6519426e-09 -4.7538075e-09 -389.38537 0 88525 -389.38537 -389.38537 1.2226936e-08 1.5386485e-08 1.2108241e-08 9.1860829e-09 -389.38537 0 Loop time of 1.16865 on 1 procs for 518 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385242028 -389.385366744 -389.385366744 Force two-norm initial, final = 0.148702 3.3339e-11 Force max component initial, final = 0.119971 1.85565e-11 Final line search alpha, max atom move = 1 1.85565e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0179 | 1.0179 | 1.0179 | 0.0 | 87.10 Neigh | 0.0070641 | 0.0070641 | 0.0070641 | 0.0 | 0.60 Comm | 0.047849 | 0.047849 | 0.047849 | 0.0 | 4.09 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.05 Other | | 0.09514 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 88525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88525 -389.40113 -389.40113 -1.4495401 -77.55883 22.867904 50.342305 -389.40113 0 88600 -389.40127 -389.40127 -0.075336205 0.86399316 0.058751849 -1.1487536 -389.40127 0 88700 -389.40127 -389.40127 -0.047589258 -0.038957117 -0.033912222 -0.069898434 -389.40127 0 88800 -389.40127 -389.40127 0.039402778 0.035335104 0.037475676 0.045397553 -389.40127 0 88900 -389.40127 -389.40127 0.00010585767 0.0024025462 0.0039307752 -0.0060157484 -389.40127 0 89000 -389.40127 -389.40127 6.4577906e-07 6.4275347e-07 6.9879629e-07 5.957874e-07 -389.40127 0 89100 -389.40127 -389.40127 -3.3587426e-09 -3.2921498e-09 -7.3630426e-09 5.7896467e-10 -389.40127 0 89139 -389.40127 -389.40127 -1.0788821e-09 -1.999218e-09 -6.6462433e-10 -5.7280397e-10 -389.40127 0 Loop time of 1.1528 on 1 procs for 614 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 = -389.401131901 -389.401266223 -389.401266223 Force two-norm initial, final = 0.122606 5.66295e-12 Force max component initial, final = 0.0935259 2.41111e-12 Final line search alpha, max atom move = 1 2.41111e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0156 | 1.0156 | 1.0156 | 0.0 | 88.10 Neigh | 0.0073667 | 0.0073667 | 0.0073667 | 0.0 | 0.64 Comm | 0.043656 | 0.043656 | 0.043656 | 0.0 | 3.79 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.06 Other | | 0.08545 | | | 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: 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 : 89139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89139 -389.41833 -389.41833 -17.339456 -85.179188 22.847838 10.312982 -389.41833 0 89200 -389.41846 -389.41846 0.003887474 0.022657864 -0.017166211 0.006170769 -389.41846 0 89300 -389.41846 -389.41846 9.0354937e-05 9.7591465e-05 8.0992989e-05 9.2480357e-05 -389.41846 0 89400 -389.41846 -389.41846 5.0448868e-08 -6.1195639e-08 1.7409424e-07 3.8448e-08 -389.41846 0 89500 -389.41846 -389.41846 1.1399636e-09 1.0580802e-09 -2.6312365e-09 4.9930472e-09 -389.41846 0 89544 -389.41846 -389.41846 -9.3207265e-10 -4.1929989e-09 1.86417e-09 -4.6738905e-10 -389.41846 0 Loop time of 0.424513 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 = -389.418332077 -389.418464766 -389.418464766 Force two-norm initial, final = 0.115055 9.98019e-12 Force max component initial, final = 0.102714 5.05668e-12 Final line search alpha, max atom move = 1 5.05668e-12 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3692 | 0.3692 | 0.3692 | 0.0 | 86.97 Neigh | 0.003624 | 0.003624 | 0.003624 | 0.0 | 0.85 Comm | 0.011923 | 0.011923 | 0.011923 | 0.0 | 2.81 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.10 Other | | 0.03927 | | | 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: 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 : 89544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89544 -389.43333 -389.43333 -23.026322 -80.737287 26.290335 -14.632015 -389.43333 0 89600 -389.43343 -389.43343 0.30649027 0.2539528 0.34538911 0.32012891 -389.43343 0 89700 -389.43343 -389.43343 -0.037584456 -0.0024460182 -0.045829915 -0.064477436 -389.43343 0 89800 -389.43343 -389.43343 0.00055728677 0.0022784134 -0.0031599775 0.0025534244 -389.43343 0 89900 -389.43343 -389.43343 -4.1565185e-06 0.00039957776 -0.00040420981 -7.8375121e-06 -389.43343 0 90000 -389.43343 -389.43343 -5.2292485e-07 -4.9211811e-07 -4.3288679e-07 -6.4376966e-07 -389.43343 0 90093 -389.43343 -389.43343 -1.2271426e-08 -1.3925615e-08 -1.0219332e-08 -1.2669331e-08 -389.43343 0 Loop time of 0.628504 on 1 procs for 549 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 = -389.433329877 -389.433425995 -389.433425995 Force two-norm initial, final = 0.109447 2.93592e-11 Force max component initial, final = 0.0973549 1.67931e-11 Final line search alpha, max atom move = 1 1.67931e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56197 | 0.56197 | 0.56197 | 0.0 | 89.41 Neigh | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.13 Comm | 0.015317 | 0.015317 | 0.015317 | 0.0 | 2.44 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.08 Other | | 0.04983 | | | 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: 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 : 90093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90093 -389.44224 -389.44224 -16.825702 -64.021325 33.840238 -20.29602 -389.44224 0 90100 -389.44227 -389.44227 -1.3188028 -2.7143036 -0.30181872 -0.94028613 -389.44227 0 90200 -389.44227 -389.44227 -0.2810079 -0.16401327 -0.35462157 -0.32438886 -389.44227 0 90300 -389.44227 -389.44227 0.00050717802 -0.00018843584 0.00031961264 0.0013903573 -389.44227 0 90400 -389.44227 -389.44227 -1.2667568e-05 9.3816287e-05 -0.00023988916 0.00010807016 -389.44227 0 90500 -389.44227 -389.44227 -1.0380003e-05 -1.0877286e-05 -1.0724749e-05 -9.5379752e-06 -389.44227 0 90598 -389.44227 -389.44227 -8.5365024e-09 -7.9079041e-09 -6.6669891e-09 -1.1034614e-08 -389.44227 0 Loop time of 0.612864 on 1 procs for 505 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 = -389.442235124 -389.442271197 -389.442271197 Force two-norm initial, final = 0.092716 2.29814e-11 Force max component initial, final = 0.0771954 1.33051e-11 Final line search alpha, max atom move = 1 1.33051e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51928 | 0.51928 | 0.51928 | 0.0 | 84.73 Neigh | 0.0019822 | 0.0019822 | 0.0019822 | 0.0 | 0.32 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 2.42 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.08 Other | | 0.07618 | | | 12.43 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: 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 : 90598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90598 -389.44118 -389.44118 -0.031734993 -39.423743 45.713251 -6.3847128 -389.44118 0 90600 -389.44119 -389.44119 -1.3020934 5.1732607 -0.85463474 -8.2249063 -389.44119 0 90700 -389.44119 -389.44119 0.13311988 0.059183089 0.31963181 0.020544744 -389.44119 0 90800 -389.44119 -389.44119 -0.017086467 -0.0046933701 -0.035274228 -0.011291802 -389.44119 0 90886 -389.44119 -389.44119 0.0002239233 0.00059541342 -0.00029863388 0.00037499037 -389.44119 0 Loop time of 0.455446 on 1 procs for 288 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 = -389.441182311 -389.441186653 -389.441186653 Force two-norm initial, final = 0.0732552 1.05577e-06 Force max component initial, final = 0.0551184 7.17962e-07 Final line search alpha, max atom move = 1 7.17962e-07 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41882 | 0.41882 | 0.41882 | 0.0 | 91.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010409 | 0.010409 | 0.010409 | 0.0 | 2.29 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.08 Other | | 0.02579 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 90886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90886 -389.42683 -389.42683 25.248318 -12.717771 61.890992 26.571732 -389.42683 0 90900 -389.42691 -389.42691 -12.840406 -4.7798002 -20.455371 -13.286047 -389.42691 0 91000 -389.42692 -389.42692 0.0015569008 0.0012174998 0.003824013 -0.00037081035 -389.42692 0 91100 -389.42692 -389.42692 0.021013061 0.017824286 0.0059695667 0.03924533 -389.42692 0 91200 -389.42692 -389.42692 9.5786132e-05 0.00017653545 0.00011885426 -8.0313167e-06 -389.42692 0 91300 -389.42692 -389.42692 1.0121387e-05 1.0754496e-05 1.0079236e-05 9.5304295e-06 -389.42692 0 91400 -389.42692 -389.42692 -1.8176457e-08 -1.9463443e-08 -1.7229821e-08 -1.7836107e-08 -389.42692 0 91500 -389.42692 -389.42692 -6.2543781e-10 -1.390017e-09 5.3471266e-11 -5.3976774e-10 -389.42692 0 Loop time of 0.836578 on 1 procs for 614 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 = -389.426832606 -389.426915947 -389.426915947 Force two-norm initial, final = 0.0884113 6.68968e-12 Force max component initial, final = 0.0746246 1.67617e-12 Final line search alpha, max atom move = 1 1.67617e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73271 | 0.73271 | 0.73271 | 0.0 | 87.58 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.09 Comm | 0.020008 | 0.020008 | 0.020008 | 0.0 | 2.39 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.08 Other | | 0.08233 | | | 9.84 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: 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 : 91500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91500 -389.39692 -389.39692 56.120779 9.246828 81.862206 77.253303 -389.39692 0 91600 -389.3973 -389.3973 -2.8121286 -5.580483 -0.95597818 -1.8999245 -389.3973 0 91700 -389.3973 -389.3973 -0.58761515 -0.28332754 -0.41744999 -1.0620679 -389.3973 0 91800 -389.3973 -389.3973 -0.4575413 -0.76296201 -0.37040543 -0.23925645 -389.3973 0 91900 -389.3973 -389.3973 -0.17299476 1.2977143 -0.41022443 -1.4064741 -389.3973 0 92000 -389.3973 -389.3973 0.025488848 0.12250971 0.0028880254 -0.04893119 -389.3973 0 92100 -389.3973 -389.3973 0.10473723 0.1281378 0.059944149 0.12612974 -389.3973 0 92200 -389.3973 -389.3973 -0.0049032035 0.0029880666 -0.021106839 0.0034091622 -389.3973 0 92300 -389.3973 -389.3973 2.5938391e-08 -6.9947876e-06 4.404094e-06 2.6685087e-06 -389.3973 0 92400 -389.3973 -389.3973 2.1103346e-07 2.6737079e-07 1.7559049e-07 1.9013911e-07 -389.3973 0 92500 -389.3973 -389.3973 -8.0691848e-09 -9.9883238e-09 1.7582896e-08 -3.1802126e-08 -389.3973 0 92553 -389.3973 -389.3973 -7.957696e-10 -2.1039909e-09 -1.3101876e-09 1.0268697e-09 -389.3973 0 Loop time of 1.47974 on 1 procs for 1053 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 = -389.396921625 -389.397299727 -389.397299727 Force two-norm initial, final = 0.150858 3.6694e-12 Force max component initial, final = 0.098709 2.53741e-12 Final line search alpha, max atom move = 1 2.53741e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3115 | 1.3115 | 1.3115 | 0.0 | 88.63 Neigh | 0.018393 | 0.018393 | 0.018393 | 0.0 | 1.24 Comm | 0.029475 | 0.029475 | 0.029475 | 0.0 | 1.99 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.07 Other | | 0.1192 | | | 8.06 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: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92553 -389.35078 -389.35078 90.389037 21.823503 104.56459 144.77902 -389.35078 0 92600 -389.35176 -389.35176 -22.996012 -29.795241 -31.90148 -7.2913157 -389.35176 0 92700 -389.35179 -389.35179 -0.26813079 -1.7751517 0.40660738 0.56415195 -389.35179 0 92800 -389.35179 -389.35179 -0.26356097 0.71851484 -0.56797157 -0.94122619 -389.35179 0 92900 -389.35179 -389.35179 -0.10437645 -0.04075663 -0.18063709 -0.091735626 -389.35179 0 92937 -389.35179 -389.35179 -0.00092259175 0.0059470406 0.02201535 -0.030730166 -389.35179 0 Loop time of 0.627514 on 1 procs for 384 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 = -389.350781076 -389.351792352 -389.351792352 Force two-norm initial, final = 0.239682 4.66128e-05 Force max component initial, final = 0.174591 3.70588e-05 Final line search alpha, max atom move = 1 3.70588e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51559 | 0.51559 | 0.51559 | 0.0 | 82.16 Neigh | 0.025948 | 0.025948 | 0.025948 | 0.0 | 4.13 Comm | 0.017265 | 0.017265 | 0.017265 | 0.0 | 2.75 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.06 Other | | 0.06824 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 92937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92937 -389.28985 -389.28985 134.03841 41.528743 129.07019 231.5163 -389.28985 0 93000 -389.29196 -389.29196 -4.9903667 4.2511977 7.1455173 -26.367815 -389.29196 0 93100 -389.292 -389.292 0.16457002 -1.188324 2.8929916 -1.2109575 -389.292 0 93200 -389.292 -389.292 0.30273173 0.14972486 0.052784999 0.70568533 -389.292 0 93300 -389.292 -389.292 0.37881386 0.1577528 0.68124708 0.29744172 -389.292 0 93400 -389.292 -389.292 0.00029732697 -0.002229247 -7.5505824e-05 0.0031967337 -389.292 0 93500 -389.292 -389.292 4.2198572e-06 0.00010737264 -0.00019190162 9.7188551e-05 -389.292 0 93510 -389.292 -389.292 2.9401842e-06 5.0159745e-06 3.6801369e-05 -3.2996791e-05 -389.292 0 Loop time of 0.825523 on 1 procs for 573 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 = -389.289854689 -389.292002052 -389.292002052 Force two-norm initial, final = 0.353032 3.00067e-07 Force max component initial, final = 0.279237 6.91157e-08 Final line search alpha, max atom move = 1 6.91157e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66352 | 0.66352 | 0.66352 | 0.0 | 80.38 Neigh | 0.039384 | 0.039384 | 0.039384 | 0.0 | 4.77 Comm | 0.034277 | 0.034277 | 0.034277 | 0.0 | 4.15 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.06 Other | | 0.0877 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 93510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93510 -389.21834 -389.21834 189.66684 81.624275 153.50126 333.87498 -389.21834 0 93600 -389.22223 -389.22223 -49.791354 -48.190574 -50.053713 -51.129776 -389.22223 0 93700 -389.22228 -389.22228 -0.16745183 -0.56184053 0.61293542 -0.55345036 -389.22228 0 93800 -389.22228 -389.22228 1.6567572 1.4550559 1.3029306 2.212285 -389.22228 0 93900 -389.22228 -389.22228 0.28570567 0.22583618 0.31609489 0.31518593 -389.22228 0 94000 -389.22228 -389.22228 -0.002542118 -0.0020658098 -0.0033582112 -0.002202333 -389.22228 0 94001 -389.22228 -389.22228 0.0038828516 0.0048387509 0.0025163159 0.0042934881 -389.22228 0 Loop time of 0.684859 on 1 procs for 491 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 = -389.218341323 -389.222284162 -389.222284162 Force two-norm initial, final = 0.488681 1.05264e-05 Force max component initial, final = 0.402805 5.84127e-06 Final line search alpha, max atom move = 1 5.84127e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54782 | 0.54782 | 0.54782 | 0.0 | 79.99 Neigh | 0.035993 | 0.035993 | 0.035993 | 0.0 | 5.26 Comm | 0.015336 | 0.015336 | 0.015336 | 0.0 | 2.24 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.09 Other | | 0.08501 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 94001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94001 -389.14349 -389.14349 251.63134 138.56801 174.51122 441.8148 -389.14349 0 94100 -389.1498 -389.1498 1.486694 1.0481374 3.1611668 0.25077785 -389.1498 0 94200 -389.14989 -389.14989 -2.0685742 -1.4435922 -2.5004247 -2.2617058 -389.14989 0 94300 -389.14989 -389.14989 -1.4110588 -1.2102541 -1.3944125 -1.6285098 -389.14989 0 94400 -389.14989 -389.14989 -0.23103533 -0.18759954 0.37269395 -0.8782004 -389.14989 0 94500 -389.14989 -389.14989 -0.20614409 -0.072321104 -0.06482914 -0.48128202 -389.14989 0 94600 -389.14989 -389.14989 -0.057939017 -0.22539761 0.01999869 0.031581871 -389.14989 0 94700 -389.14989 -389.14989 -0.029973443 0.047946086 -0.1213364 -0.01653001 -389.14989 0 94800 -389.14989 -389.14989 -0.00088096693 -0.000503788 0.00068704246 -0.0028261553 -389.14989 0 94900 -389.14989 -389.14989 -5.7173714e-06 -6.0605532e-06 -5.7793782e-06 -5.3121828e-06 -389.14989 0 95000 -389.14989 -389.14989 -6.3207785e-08 -3.3023715e-08 -4.6092276e-07 3.0432312e-07 -389.14989 0 95100 -389.14989 -389.14989 6.2022116e-09 7.3980021e-10 9.3584886e-10 1.6930986e-08 -389.14989 0 95108 -389.14989 -389.14989 -1.4756173e-09 -2.9371947e-09 -3.4854861e-09 1.9958289e-09 -389.14989 0 Loop time of 1.23601 on 1 procs for 1107 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 = -389.14349164 -389.149889822 -389.149889822 Force two-norm initial, final = 0.634936 8.62678e-12 Force max component initial, final = 0.533251 4.20848e-12 Final line search alpha, max atom move = 1 4.20848e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0277 | 1.0277 | 1.0277 | 0.0 | 83.14 Neigh | 0.05529 | 0.05529 | 0.05529 | 0.0 | 4.47 Comm | 0.033917 | 0.033917 | 0.033917 | 0.0 | 2.74 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.09 Other | | 0.1178 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95108 -389.07499 -389.07499 312.09151 206.63461 187.79628 541.84365 -389.07499 0 95200 -389.08402 -389.08402 -58.041626 -46.482773 -55.914029 -71.728076 -389.08402 0 95300 -389.08415 -389.08415 1.4151491 1.5274335 1.286674 1.4313397 -389.08415 0 95400 -389.08415 -389.08415 0.034137757 0.51767967 -0.041157912 -0.37410849 -389.08415 0 95500 -389.08415 -389.08415 0.039456504 0.054296467 0.045902737 0.018170308 -389.08415 0 95600 -389.08415 -389.08415 -0.017426709 -0.017332868 -0.016851987 -0.018095271 -389.08415 0 95700 -389.08415 -389.08415 7.1953141e-05 -0.00079441166 -0.0019258502 0.0029361213 -389.08415 0 95800 -389.08415 -389.08415 7.6889688e-05 -7.285061e-05 -0.00013281465 0.00043633432 -389.08415 0 95900 -389.08415 -389.08415 -3.911305e-06 -4.0514767e-06 -3.7792902e-06 -3.9031482e-06 -389.08415 0 96000 -389.08415 -389.08415 4.8303833e-09 -3.1836254e-08 4.4443612e-08 1.8837927e-09 -389.08415 0 96019 -389.08415 -389.08415 2.2717042e-08 3.8946771e-08 3.1036084e-08 -1.8317288e-09 -389.08415 0 Loop time of 1.0704 on 1 procs for 911 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 = -389.074990557 -389.084151216 -389.084151216 Force two-norm initial, final = 0.774554 6.0486e-11 Force max component initial, final = 0.654363 4.70768e-11 Final line search alpha, max atom move = 1 4.70768e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86531 | 0.86531 | 0.86531 | 0.0 | 80.84 Neigh | 0.084839 | 0.084839 | 0.084839 | 0.0 | 7.93 Comm | 0.032194 | 0.032194 | 0.032194 | 0.0 | 3.01 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.08 Other | | 0.08701 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 117 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96019 -389.02291 -389.02291 360.56913 276.07771 189.06096 616.56873 -389.02291 0 96100 -389.03407 -389.03407 -14.412284 -5.3760484 -3.121728 -34.739077 -389.03407 0 96200 -389.03421 -389.03421 0.16635559 1.2296601 -0.81313145 0.082538129 -389.03421 0 96300 -389.03422 -389.03422 0.078252147 -0.079347261 0.062829873 0.25127383 -389.03422 0 96400 -389.03422 -389.03422 -0.094083581 0.047909574 -0.32282736 -0.0073329569 -389.03422 0 96500 -389.03422 -389.03422 0.0029660328 0.011786085 -0.00087779306 -0.0020101934 -389.03422 0 96600 -389.03422 -389.03422 -3.2699945e-05 1.7078407e-05 0.00024110647 -0.00035628472 -389.03422 0 96700 -389.03422 -389.03422 -3.0317958e-07 -2.5265918e-07 -5.7584508e-07 -8.1034492e-08 -389.03422 0 96800 -389.03422 -389.03422 1.4184548e-08 1.3442209e-07 1.2955119e-07 -2.2141964e-07 -389.03422 0 96806 -389.03422 -389.03422 -9.6127452e-09 -3.1668227e-09 1.0264709e-08 -3.5936122e-08 -389.03422 0 Loop time of 0.949454 on 1 procs for 787 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 = -389.022910014 -389.034218309 -389.034218309 Force two-norm initial, final = 0.884156 5.49732e-11 Force max component initial, final = 0.745176 4.34329e-11 Final line search alpha, max atom move = 1 4.34329e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76947 | 0.76947 | 0.76947 | 0.0 | 81.04 Neigh | 0.036695 | 0.036695 | 0.036695 | 0.0 | 3.86 Comm | 0.02844 | 0.02844 | 0.02844 | 0.0 | 3.00 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.08 Other | | 0.114 | | | 12.00 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: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 86 Dangerous builds = 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 : 96806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96806 -388.99401 -388.99401 385.04861 331.93785 175.80902 647.39898 -388.99401 0 96900 -389.00542 -389.00542 -40.537426 -3.0685203 -51.635215 -66.908541 -389.00542 0 97000 -389.00561 -389.00561 2.2161382 2.5612194 2.9225936 1.1646017 -389.00561 0 97100 -389.00562 -389.00562 1.9966751 2.9502173 1.5511496 1.4886585 -389.00562 0 97200 -389.00562 -389.00562 0.64432579 0.44956665 1.2106424 0.27276832 -389.00562 0 97300 -389.00562 -389.00562 -0.013324622 -0.091162627 -0.11109116 0.16227993 -389.00562 0 97400 -389.00562 -389.00562 -0.0057893493 -0.0035957476 -0.0032423594 -0.010529941 -389.00562 0 97500 -389.00562 -389.00562 -0.00054031252 0.00010789404 -0.00045481395 -0.0012740176 -389.00562 0 97600 -389.00562 -389.00562 9.5620891e-07 -4.4945375e-07 2.3588196e-06 9.5926094e-07 -389.00562 0 97691 -389.00562 -389.00562 2.0194814e-08 3.7143992e-08 2.3483073e-08 -4.2622055e-11 -389.00562 0 Loop time of 1.18089 on 1 procs for 885 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 = -388.994014999 -389.005618495 -389.005618495 Force two-norm initial, final = 0.937022 5.81347e-11 Force max component initial, final = 0.783147 4.49708e-11 Final line search alpha, max atom move = 1 4.49708e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96103 | 0.96103 | 0.96103 | 0.0 | 81.38 Neigh | 0.064984 | 0.064984 | 0.064984 | 0.0 | 5.50 Comm | 0.029272 | 0.029272 | 0.029272 | 0.0 | 2.48 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.07 Other | | 0.1246 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97691 -388.98818 -388.98818 377.46655 358.907 149.67207 623.8206 -388.98818 0 97700 -388.99486 -388.99486 -130.96677 -195.12048 -132.55485 -65.22497 -388.99486 0 97800 -388.99782 -388.99782 -20.428439 -19.976807 -24.31189 -16.996621 -388.99782 0 97900 -388.99785 -388.99785 2.0927973 3.3135996 3.1613304 -0.19653801 -388.99785 0 98000 -388.99785 -388.99785 2.4486024 4.9940148 0.55093577 1.8008566 -388.99785 0 98100 -388.99786 -388.99786 0.3352426 0.4172549 0.046717323 0.54175559 -388.99786 0 98200 -388.99786 -388.99786 -0.019873851 -0.049961656 -0.01518988 0.0055299829 -388.99786 0 98300 -388.99786 -388.99786 -0.00017185754 -0.0009133552 0.00015051315 0.00024726941 -388.99786 0 98400 -388.99786 -388.99786 4.3268057e-07 -5.2430078e-05 2.3583036e-05 3.0145083e-05 -388.99786 0 98500 -388.99786 -388.99786 -1.7756479e-08 -7.2939198e-09 -2.2441197e-08 -2.3534322e-08 -388.99786 0 98588 -388.99786 -388.99786 -4.9987427e-09 -6.7273882e-09 -8.3120802e-09 4.3240404e-11 -388.99786 0 Loop time of 0.987386 on 1 procs for 897 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988180886 -388.997856015 -388.997856015 Force two-norm initial, final = 0.915389 1.39072e-11 Force max component initial, final = 0.75534 1.00749e-11 Final line search alpha, max atom move = 1 1.00749e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81052 | 0.81052 | 0.81052 | 0.0 | 82.09 Neigh | 0.060242 | 0.060242 | 0.060242 | 0.0 | 6.10 Comm | 0.030355 | 0.030355 | 0.030355 | 0.0 | 3.07 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.09 Other | | 0.08518 | | | 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: 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 = 126 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 : 98588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98588 -388.99884 -388.99884 339.85342 350.443 116.50804 552.6092 -388.99884 0 98600 -389.00355 -389.00355 2.3495732 9.8565606 -4.3584179 1.5505768 -389.00355 0 98700 -389.00544 -389.00544 -2.7126597 -3.4953665 -2.2970301 -2.3455826 -389.00544 0 98800 -389.00549 -389.00549 -5.7991094 -6.2004763 -5.9174437 -5.2794082 -389.00549 0 98900 -389.00549 -389.00549 0.14237988 0.35915073 -0.27328003 0.34126895 -389.00549 0 99000 -389.00549 -389.00549 -0.0041533873 -0.0050884513 0.0060010573 -0.013372768 -389.00549 0 99100 -389.00549 -389.00549 -0.00064711326 -0.0040979604 0.00039007649 0.0017665441 -389.00549 0 99200 -389.00549 -389.00549 -0.00078805534 -0.0021681841 -0.0034738526 0.0032778708 -389.00549 0 99300 -389.00549 -389.00549 -3.461936e-05 -3.5703271e-05 -3.3954711e-05 -3.4200097e-05 -389.00549 0 99400 -389.00549 -389.00549 1.450058e-06 -5.1167987e-07 4.9417222e-07 4.3676817e-06 -389.00549 0 99500 -389.00549 -389.00549 -2.8285573e-09 -2.4757775e-08 2.4360336e-09 1.383607e-08 -389.00549 0 99503 -389.00549 -389.00549 -4.6341624e-09 -9.6520177e-09 -3.3970884e-09 -8.5338099e-10 -389.00549 0 Loop time of 0.912597 on 1 procs for 915 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 = -388.998837233 -389.005487117 -389.005487117 Force two-norm initial, final = 0.82437 1.32523e-11 Force max component initial, final = 0.669695 1.17026e-11 Final line search alpha, max atom move = 1 1.17026e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77629 | 0.77629 | 0.77629 | 0.0 | 85.06 Neigh | 0.02769 | 0.02769 | 0.02769 | 0.0 | 3.03 Comm | 0.02686 | 0.02686 | 0.02686 | 0.0 | 2.94 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.09 Other | | 0.08072 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99503 -389.01749 -389.01749 281.81943 311.30667 82.488259 451.66336 -389.01749 0 99600 -389.02136 -389.02136 11.00282 10.137146 12.453795 10.417519 -389.02136 0 99700 -389.02137 -389.02137 -1.1797745 -1.0389257 -2.5851625 0.084764745 -389.02137 0 99800 -389.02137 -389.02137 -2.5065647 -1.3900754 -2.8522857 -3.277333 -389.02137 0 99900 -389.02138 -389.02138 0.051470476 -0.061506298 0.38354585 -0.16762813 -389.02138 0 100000 -389.02138 -389.02138 -0.014174655 0.12620372 -0.0096475606 -0.15908012 -389.02138 0 100100 -389.02138 -389.02138 0.0041868505 0.0021098005 0.00576744 0.004683311 -389.02138 0 100200 -389.02138 -389.02138 2.4982096e-05 -0.00032999586 -0.00019736737 0.00060230952 -389.02138 0 100300 -389.02138 -389.02138 -1.0298818e-06 -5.8860876e-06 -1.6460978e-07 2.9610519e-06 -389.02138 0 100400 -389.02138 -389.02138 -7.0970708e-09 4.601871e-08 -7.9769814e-09 -5.9332941e-08 -389.02138 0 100465 -389.02138 -389.02138 4.333962e-09 -1.1234021e-09 1.5022498e-08 -8.9721012e-10 -389.02138 0 Loop time of 1.05048 on 1 procs for 962 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 = -389.01749368 -389.021380629 -389.021380629 Force two-norm initial, final = 0.686072 1.84543e-11 Force max component initial, final = 0.547747 1.82315e-11 Final line search alpha, max atom move = 1 1.82315e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91299 | 0.91299 | 0.91299 | 0.0 | 86.91 Neigh | 0.027194 | 0.027194 | 0.027194 | 0.0 | 2.59 Comm | 0.027871 | 0.027871 | 0.027871 | 0.0 | 2.65 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.09 Other | | 0.08135 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 100465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100465 -389.03716 -389.03716 212.49854 250.4451 50.9884 336.06211 -389.03716 0 100500 -389.03888 -389.03888 -10.330725 -1.1456262 -14.058309 -15.788239 -389.03888 0 100600 -389.03909 -389.03909 1.7674852 -0.3716011 5.0761913 0.59786538 -389.03909 0 100700 -389.03909 -389.03909 0.0081081709 -0.016077319 0.15867628 -0.11827445 -389.03909 0 100800 -389.03909 -389.03909 0.00087445523 0.0030230518 0.00047736191 -0.000877048 -389.03909 0 100900 -389.03909 -389.03909 -3.0542476e-06 -3.5437072e-06 -3.9687136e-06 -1.650322e-06 -389.03909 0 101000 -389.03909 -389.03909 6.5155342e-10 -4.7749319e-09 3.6777097e-09 3.0518825e-09 -389.03909 0 101038 -389.03909 -389.03909 -9.3520904e-10 -3.7848284e-10 -2.0523079e-10 -2.2219135e-09 -389.03909 0 Loop time of 0.579465 on 1 procs for 573 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 = -389.037164163 -389.039094389 -389.039094389 Force two-norm initial, final = 0.521206 5.23997e-12 Force max component initial, final = 0.407768 2.69606e-12 Final line search alpha, max atom move = 1 2.69606e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49315 | 0.49315 | 0.49315 | 0.0 | 85.10 Neigh | 0.020954 | 0.020954 | 0.020954 | 0.0 | 3.62 Comm | 0.016565 | 0.016565 | 0.016565 | 0.0 | 2.86 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.10 Other | | 0.04809 | | | 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: 19374 ave 19374 max 19374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19374 Ave neighs/atom = 167.017 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 : 101038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101038 -389.05295 -389.05295 139.07064 177.10916 23.155017 216.94774 -389.05295 0 101100 -389.05368 -389.05368 -6.6195337 -3.4259324 -3.8551591 -12.57751 -389.05368 0 101200 -389.0537 -389.0537 -2.100039 1.3518497 -0.58335682 -7.0686098 -389.0537 0 101300 -389.05371 -389.05371 -1.3388158 -1.948729 -0.15192252 -1.915796 -389.05371 0 101400 -389.05371 -389.05371 -0.29803127 -0.28498997 -0.1166178 -0.49248604 -389.05371 0 101500 -389.05371 -389.05371 -0.057999346 -0.097455522 0.12173859 -0.19828111 -389.05371 0 101600 -389.05371 -389.05371 -0.064179376 -0.11711688 -0.015931841 -0.059489408 -389.05371 0 101700 -389.05371 -389.05371 0.00065929916 0.016498293 0.032164998 -0.046685393 -389.05371 0 101800 -389.05371 -389.05371 0.00075505592 0.024407177 0.0087469139 -0.030888924 -389.05371 0 101900 -389.05371 -389.05371 -6.7547972e-06 7.5351106e-06 -1.2345134e-05 -1.5454368e-05 -389.05371 0 101981 -389.05371 -389.05371 -2.4809829e-07 -2.3612667e-07 -2.4000357e-07 -2.6816463e-07 -389.05371 0 Loop time of 1.45697 on 1 procs for 943 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052951535 -389.053708454 -389.053708454 Force two-norm initial, final = 0.34649 6.09457e-10 Force max component initial, final = 0.263334 3.25507e-10 Final line search alpha, max atom move = 1 3.25507e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2035 | 1.2035 | 1.2035 | 0.0 | 82.61 Neigh | 0.06835 | 0.06835 | 0.06835 | 0.0 | 4.69 Comm | 0.066667 | 0.066667 | 0.066667 | 0.0 | 4.58 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.07 Other | | 0.1173 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 101981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101981 -389.06181 -389.06181 68.710517 101.24342 -0.92901224 105.81714 -389.06181 0 102000 -389.06195 -389.06195 0.40684638 -1.842673 2.6788877 0.38432444 -389.06195 0 102100 -389.06199 -389.06199 -0.54139085 -1.9441775 -1.7793118 2.0993168 -389.06199 0 102200 -389.06199 -389.06199 0.022285139 0.027838458 0.028279915 0.010737044 -389.06199 0 102300 -389.06199 -389.06199 0.0004556134 2.1059693e-05 7.0536153e-05 0.0012752444 -389.06199 0 102400 -389.06199 -389.06199 5.6429972e-07 -2.1545791e-05 -2.8668171e-05 5.1906861e-05 -389.06199 0 102500 -389.06199 -389.06199 -8.1510115e-08 7.0648793e-08 -1.2657748e-07 -1.8860166e-07 -389.06199 0 102546 -389.06199 -389.06199 -8.2770572e-09 -6.8282964e-09 -1.5739317e-08 -2.2635578e-09 -389.06199 0 Loop time of 0.651647 on 1 procs for 565 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 = -389.061809782 -389.061987032 -389.061987032 Force two-norm initial, final = 0.180236 2.23115e-11 Force max component initial, final = 0.128471 1.91124e-11 Final line search alpha, max atom move = 1 1.91124e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56412 | 0.56412 | 0.56412 | 0.0 | 86.57 Neigh | 0.0082974 | 0.0082974 | 0.0082974 | 0.0 | 1.27 Comm | 0.02908 | 0.02908 | 0.02908 | 0.0 | 4.46 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.09 Other | | 0.04945 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 102546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102546 -389.06227 -389.06227 1.5029435 25.303895 -22.780908 1.9858431 -389.06227 0 102600 -389.06227 -389.06227 -0.00088495411 -0.00611348 -0.00086607582 0.0043246935 -389.06227 0 102645 -389.06227 -389.06227 -0.0043170798 -0.0077219755 -0.0080899985 0.0028607346 -389.06227 0 Loop time of 0.086144 on 1 procs for 99 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 = -389.062265784 -389.06226699 -389.06226699 Force two-norm initial, final = 0.0414151 1.41789e-05 Force max component initial, final = 0.0307243 9.82337e-06 Final line search alpha, max atom move = 1 9.82337e-06 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07607 | 0.07607 | 0.07607 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024476 | 0.0024476 | 0.0024476 | 0.0 | 2.84 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.10 Other | | 0.007526 | | | 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: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102645 -389.05417 -389.05417 -64.501654 -50.485778 -44.149307 -98.869877 -389.05417 0 102700 -389.05432 -389.05432 -1.8975669 -2.4819855 -2.1533496 -1.0573656 -389.05432 0 102800 -389.05432 -389.05432 0.72695176 1.2713239 0.6991087 0.21042266 -389.05432 0 102900 -389.05432 -389.05432 0.85815745 0.22086564 1.2572643 1.0963424 -389.05432 0 103000 -389.05432 -389.05432 -0.0062425819 -0.016399196 -0.012926835 0.010598286 -389.05432 0 103100 -389.05432 -389.05432 0.00013052192 0.00020223146 0.00026476857 -7.5434264e-05 -389.05432 0 103200 -389.05432 -389.05432 1.9856591e-06 3.8038316e-06 3.985314e-06 -1.8321683e-06 -389.05432 0 103300 -389.05432 -389.05432 1.1682295e-07 1.5458174e-07 2.1490879e-07 -1.9021696e-08 -389.05432 0 103400 -389.05432 -389.05432 6.6333459e-09 9.2512135e-09 4.895542e-09 5.7532822e-09 -389.05432 0 103425 -389.05432 -389.05432 -6.6183851e-09 -1.1682993e-08 3.1526761e-09 -1.1324838e-08 -389.05432 0 Loop time of 1.12902 on 1 procs for 780 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 = -389.054167679 -389.05432206 -389.05432206 Force two-norm initial, final = 0.147644 2.039e-11 Force max component initial, final = 0.120049 1.41843e-11 Final line search alpha, max atom move = 1 1.41843e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96859 | 0.96859 | 0.96859 | 0.0 | 85.79 Neigh | 0.011468 | 0.011468 | 0.011468 | 0.0 | 1.02 Comm | 0.059026 | 0.059026 | 0.059026 | 0.0 | 5.23 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.07 Other | | 0.08895 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 103425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103425 -389.03869 -389.03869 -131.31062 -125.99089 -66.740681 -201.2003 -389.03869 0 103500 -389.03936 -389.03936 -2.082109 5.6030406 -6.4204625 -5.4289051 -389.03936 0 103600 -389.03937 -389.03937 0.78165877 -0.59222756 0.55166996 2.3855339 -389.03937 0 103700 -389.03937 -389.03937 0.43458918 0.020097049 1.2264018 0.057268726 -389.03937 0 103800 -389.03937 -389.03937 -0.066266044 -0.065195927 -0.070415494 -0.063186711 -389.03937 0 103898 -389.03937 -389.03937 -0.0035292947 -0.0029634222 -0.0035926742 -0.0040317877 -389.03937 0 Loop time of 0.89116 on 1 procs for 473 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 = -389.038693504 -389.039370107 -389.039370107 Force two-norm initial, final = 0.304581 7.69308e-06 Force max component initial, final = 0.244275 4.89485e-06 Final line search alpha, max atom move = 1 4.89485e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8004 | 0.8004 | 0.8004 | 0.0 | 89.82 Neigh | 0.022004 | 0.022004 | 0.022004 | 0.0 | 2.47 Comm | 0.014637 | 0.014637 | 0.014637 | 0.0 | 1.64 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.05 Other | | 0.05357 | | | 6.01 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: 19392 ave 19392 max 19392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19392 Ave neighs/atom = 167.172 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 : 103898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103898 -389.01851 -389.01851 -200.68394 -200.72024 -92.18063 -309.15096 -389.01851 0 103900 -389.01858 -389.01858 -15.715179 -19.337355 -49.213566 21.405383 -389.01858 0 104000 -389.02024 -389.02024 0.91943646 -5.7552916 0.51740067 7.9962003 -389.02024 0 104100 -389.02025 -389.02025 -0.15006871 -1.535746 1.2902719 -0.20473199 -389.02025 0 104200 -389.02025 -389.02025 0.80542811 0.35714994 1.2167837 0.84235068 -389.02025 0 104300 -389.02025 -389.02025 -0.0056952287 0.0081424389 -0.044388854 0.019160729 -389.02025 0 104400 -389.02025 -389.02025 -0.014434312 -0.028200601 0.06121171 -0.076314044 -389.02025 0 104500 -389.02025 -389.02025 -0.00037290378 -0.017312272 0.0045411286 0.011652432 -389.02025 0 104501 -389.02025 -389.02025 -0.010232139 0.0073794896 -0.013574722 -0.024501186 -389.02025 0 Loop time of 0.70115 on 1 procs for 603 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 = -389.018513936 -389.020248453 -389.020248453 Force two-norm initial, final = 0.469208 4.40354e-05 Force max component initial, final = 0.375255 2.97393e-05 Final line search alpha, max atom move = 1 2.97393e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61446 | 0.61446 | 0.61446 | 0.0 | 87.64 Neigh | 0.016762 | 0.016762 | 0.016762 | 0.0 | 2.39 Comm | 0.017651 | 0.017651 | 0.017651 | 0.0 | 2.52 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.08 Other | | 0.05154 | | | 7.35 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: 19400 ave 19400 max 19400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19400 Ave neighs/atom = 167.241 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 : 104501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104501 -388.99815 -388.99815 -271.64418 -270.53318 -120.66523 -423.73414 -388.99815 0 104600 -389.0017 -389.0017 0.62117835 4.4739215 -2.777211 0.1668245 -389.0017 0 104700 -389.00178 -389.00178 1.5464792 1.7670046 2.6238185 0.24861444 -389.00178 0 104800 -389.00178 -389.00178 0.35728334 0.76068787 0.26126006 0.0499021 -389.00178 0 104900 -389.00178 -389.00178 -0.14637982 0.095763692 -0.22992183 -0.30498131 -389.00178 0 105000 -389.00178 -389.00178 -0.0034218679 -0.00048461522 -0.0059847005 -0.0037962879 -389.00178 0 105050 -389.00178 -389.00178 -5.660606e-05 0.00038555738 -0.00065111616 9.5740592e-05 -389.00178 0 Loop time of 0.563248 on 1 procs for 549 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 = -388.998149919 -389.001778904 -389.001778904 Force two-norm initial, final = 0.638643 1.42443e-06 Force max component initial, final = 0.514152 7.89539e-07 Final line search alpha, max atom move = 1 7.89539e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46094 | 0.46094 | 0.46094 | 0.0 | 81.84 Neigh | 0.035754 | 0.035754 | 0.035754 | 0.0 | 6.35 Comm | 0.017699 | 0.017699 | 0.017699 | 0.0 | 3.14 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.09 Other | | 0.04826 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19424 ave 19424 max 19424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19424 Ave neighs/atom = 167.448 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 : 105050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105050 -388.98452 -388.98452 -341.69092 -329.25666 -151.71425 -544.10185 -388.98452 0 105100 -388.99068 -388.99068 9.6823834 8.4299351 -2.0976419 22.714857 -388.99068 0 105200 -388.99122 -388.99122 2.5108064 0.69305586 5.4083397 1.4310235 -388.99122 0 105300 -388.99126 -388.99126 -0.44032906 0.048119727 -0.88048284 -0.48862406 -388.99126 0 105400 -388.99126 -388.99126 -0.39944142 -0.60582901 -0.68968562 0.097190378 -388.99126 0 105500 -388.99126 -388.99126 -0.27913131 -0.15355749 -0.31320595 -0.37063048 -388.99126 0 105600 -388.99126 -388.99126 -0.39233024 -0.19650035 -0.14016802 -0.84032235 -388.99126 0 105700 -388.99126 -388.99126 -0.25442615 -0.61552483 0.07234285 -0.22009648 -388.99126 0 105800 -388.99126 -388.99126 -0.49103166 -0.59549723 -0.26066081 -0.61693693 -388.99126 0 105900 -388.99126 -388.99126 -0.008518451 -0.008221777 -0.0061342075 -0.011199368 -388.99126 0 106000 -388.99126 -388.99126 -0.00010759733 0.00033822968 -2.5272395e-05 -0.00063574928 -388.99126 0 106100 -388.99126 -388.99126 -2.5036302e-06 -1.8271111e-05 4.130018e-05 -3.053996e-05 -388.99126 0 106137 -388.99126 -388.99126 -3.8085995e-08 -6.2969551e-07 -3.7949154e-07 8.9492906e-07 -388.99126 0 Loop time of 1.89017 on 1 procs for 1087 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 = -388.984521239 -388.991258948 -388.991258948 Force two-norm initial, final = 0.808213 2.72097e-09 Force max component initial, final = 0.659841 1.08528e-09 Final line search alpha, max atom move = 1 1.08528e-09 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6407 | 1.6407 | 1.6407 | 0.0 | 86.80 Neigh | 0.054731 | 0.054731 | 0.054731 | 0.0 | 2.90 Comm | 0.034925 | 0.034925 | 0.034925 | 0.0 | 1.85 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.06 Other | | 0.1584 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 106137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106137 -388.98728 -388.98728 -404.77181 -367.89009 -183.18348 -663.24188 -388.98728 0 106200 -388.99757 -388.99757 114.98338 128.77434 70.8478 145.328 -388.99757 0 106300 -388.99829 -388.99829 7.4192805 18.264928 -4.5628928 8.5558058 -388.99829 0 106400 -388.99831 -388.99831 0.19353112 0.25643946 -0.93843222 1.2625861 -388.99831 0 106500 -388.99831 -388.99831 2.1475673 1.0392197 2.869841 2.533641 -388.99831 0 106600 -388.99831 -388.99831 -0.0057484844 -0.0091248129 0.0024613678 -0.010582008 -388.99831 0 106700 -388.99831 -388.99831 -0.023995597 -0.016826685 -0.023662795 -0.031497311 -388.99831 0 106800 -388.99831 -388.99831 -0.0014696519 -0.0068604867 0.0050668638 -0.002615333 -388.99831 0 106900 -388.99831 -388.99831 -5.4236878e-06 -1.2180437e-05 -3.4312672e-05 3.0222046e-05 -388.99831 0 106926 -388.99831 -388.99831 -1.6991738e-07 3.6442923e-05 -3.13253e-05 -5.6273753e-06 -388.99831 0 Loop time of 1.10323 on 1 procs for 789 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 = -388.987278252 -388.99831485 -388.99831485 Force two-norm initial, final = 0.965654 5.87625e-08 Force max component initial, final = 0.803693 4.41183e-08 Final line search alpha, max atom move = 1 4.41183e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88033 | 0.88033 | 0.88033 | 0.0 | 79.80 Neigh | 0.069808 | 0.069808 | 0.069808 | 0.0 | 6.33 Comm | 0.03781 | 0.03781 | 0.03781 | 0.0 | 3.43 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.07 Other | | 0.1143 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 142 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106926 -389.01725 -389.01725 -450.53116 -376.37569 -210.49083 -764.72696 -389.01725 0 107000 -389.03127 -389.03127 -43.150297 -62.250098 -60.688574 -6.5122194 -389.03127 0 107100 -389.03233 -389.03233 9.870313 12.03409 8.5226137 9.0542356 -389.03233 0 107200 -389.03236 -389.03236 0.5892435 -0.11210238 1.7796322 0.10020071 -389.03236 0 107300 -389.03236 -389.03236 -0.29085552 -0.3719762 0.84923543 -1.3498258 -389.03236 0 107400 -389.03236 -389.03236 -0.0022549358 -0.02357544 0.0039645123 0.012846121 -389.03236 0 107500 -389.03236 -389.03236 -4.2948128e-05 -0.00041056093 -1.964444e-05 0.00030136099 -389.03236 0 107600 -389.03236 -389.03236 -7.5239402e-06 -6.7234593e-06 -7.6642663e-06 -8.1840949e-06 -389.03236 0 107700 -389.03236 -389.03236 -2.107702e-08 -2.7765413e-08 1.5702971e-08 -5.1168618e-08 -389.03236 0 107736 -389.03236 -389.03236 -6.4351482e-09 -3.301749e-08 4.8062057e-09 8.90584e-09 -389.03236 0 Loop time of 1.24771 on 1 procs for 810 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 = -389.017252643 -389.032361838 -389.032361838 Force two-norm initial, final = 1.08821 4.4014e-11 Force max component initial, final = 0.925707 3.99192e-11 Final line search alpha, max atom move = 1 3.99192e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0121 | 1.0121 | 1.0121 | 0.0 | 81.12 Neigh | 0.075761 | 0.075761 | 0.075761 | 0.0 | 6.07 Comm | 0.063645 | 0.063645 | 0.063645 | 0.0 | 5.10 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.07 Other | | 0.09512 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107736 -389.08065 -389.08065 -463.85689 -346.80288 -224.91956 -819.84823 -389.08065 0 107800 -389.09557 -389.09557 -2.2096184 -7.4413964 2.7164963 -1.9039552 -389.09557 0 107900 -389.09695 -389.09695 -0.8921853 -5.5392821 3.9243848 -1.0616586 -389.09695 0 108000 -389.09697 -389.09697 0.34632047 -0.10920119 0.84572203 0.30244058 -389.09697 0 108100 -389.09697 -389.09697 -0.51439144 -0.61862782 -0.55838832 -0.36615817 -389.09697 0 108200 -389.09697 -389.09697 0.021544271 0.042262204 0.025903891 -0.003533282 -389.09697 0 108300 -389.09697 -389.09697 2.8606791e-05 2.610327e-05 0.00036943253 -0.00030971542 -389.09697 0 108400 -389.09697 -389.09697 6.1010966e-05 3.9740264e-05 6.9557689e-05 7.3734944e-05 -389.09697 0 108500 -389.09697 -389.09697 1.1198609e-07 -1.1598515e-07 -6.3312191e-07 1.0850653e-06 -389.09697 0 108565 -389.09697 -389.09697 4.3427769e-10 -8.4572567e-10 2.5557489e-09 -4.0719017e-10 -389.09697 0 Loop time of 1.25276 on 1 procs for 829 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 = -389.08065102 -389.096967139 -389.096967139 Force two-norm initial, final = 1.13992 7.65182e-12 Force max component initial, final = 0.991229 3.08628e-12 Final line search alpha, max atom move = 1 3.08628e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0353 | 1.0353 | 1.0353 | 0.0 | 82.64 Neigh | 0.071039 | 0.071039 | 0.071039 | 0.0 | 5.67 Comm | 0.058163 | 0.058163 | 0.058163 | 0.0 | 4.64 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.07 Other | | 0.08724 | | | 6.96 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: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 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 : 108565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108565 -389.17231 -389.17231 -438.46057 -286.20702 -219.78492 -809.38977 -389.17231 0 108600 -389.18402 -389.18402 65.592007 67.537631 55.590863 73.647527 -389.18402 0 108700 -389.18618 -389.18618 0.12617236 5.7281855 -2.8968103 -2.4528581 -389.18618 0 108800 -389.18631 -389.18631 1.5590619 -1.0797024 2.7860729 2.9708151 -389.18631 0 108900 -389.18631 -389.18631 0.52513797 0.45562327 -0.24012958 1.3599202 -389.18631 0 109000 -389.18631 -389.18631 -0.024764685 -0.05974837 0.13863295 -0.15317863 -389.18631 0 109100 -389.18631 -389.18631 -0.030015355 0.04288471 -0.14585886 0.012928091 -389.18631 0 109200 -389.18631 -389.18631 -0.011074415 -0.0055250906 0.0049864441 -0.032684598 -389.18631 0 109300 -389.18631 -389.18631 0.0013943885 -0.015146482 0.014228508 0.00510114 -389.18631 0 109400 -389.18631 -389.18631 1.7443055e-07 -3.2019106e-05 -3.7514427e-05 7.0056825e-05 -389.18631 0 109500 -389.18631 -389.18631 4.7285927e-07 -1.7090838e-05 1.7091767e-05 1.4176489e-06 -389.18631 0 109600 -389.18631 -389.18631 -1.4118921e-07 -1.0313263e-07 -1.758271e-07 -1.4460789e-07 -389.18631 0 109700 -389.18631 -389.18631 -5.189521e-08 -6.2806396e-08 -4.3975553e-08 -4.890368e-08 -389.18631 0 109729 -389.18631 -389.18631 8.533146e-10 1.0360489e-10 -4.4852505e-10 2.904864e-09 -389.18631 0 Loop time of 1.57873 on 1 procs for 1164 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 = -389.17230838 -389.18630991 -389.18630991 Force two-norm initial, final = 1.1017 5.26297e-12 Force max component initial, final = 0.977417 3.50859e-12 Final line search alpha, max atom move = 1 3.50859e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3359 | 1.3359 | 1.3359 | 0.0 | 84.62 Neigh | 0.036255 | 0.036255 | 0.036255 | 0.0 | 2.30 Comm | 0.049844 | 0.049844 | 0.049844 | 0.0 | 3.16 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.07 Other | | 0.1553 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 79 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109729 -389.27813 -389.27813 -385.45424 -216.84111 -197.08702 -742.43458 -389.27813 0 109800 -389.28801 -389.28801 3.6564257 -2.1519777 4.2977651 8.8234898 -389.28801 0 109900 -389.2883 -389.2883 1.7136976 1.8734712 2.1923931 1.0752285 -389.2883 0 110000 -389.2883 -389.2883 -0.31286572 0.67159391 0.84033275 -2.4505238 -389.2883 0 110100 -389.28831 -389.28831 0.023245901 0.19130955 -0.0075730683 -0.11399878 -389.28831 0 110200 -389.28831 -389.28831 -1.5967225e-06 0.00010901241 6.846834e-05 -0.00018227092 -389.28831 0 110300 -389.28831 -389.28831 1.5114348e-05 1.4023882e-05 9.6608827e-06 2.1658279e-05 -389.28831 0 110397 -389.28831 -389.28831 1.734889e-08 -2.929656e-07 4.226753e-07 -7.7663025e-08 -389.28831 0 Loop time of 0.79156 on 1 procs for 668 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 = -389.278132245 -389.288305764 -389.288305764 Force two-norm initial, final = 0.992876 6.2901e-10 Force max component initial, final = 0.895658 5.09524e-10 Final line search alpha, max atom move = 1 5.09524e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63079 | 0.63079 | 0.63079 | 0.0 | 79.69 Neigh | 0.072395 | 0.072395 | 0.072395 | 0.0 | 9.15 Comm | 0.026902 | 0.026902 | 0.026902 | 0.0 | 3.40 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.09 Other | | 0.0606 | | | 7.66 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: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 150 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110397 -389.38337 -389.38337 -321.8932 -159.68702 -163.76695 -642.22564 -389.38337 0 110400 -389.38389 -389.38389 388.84482 261.264 269.08202 636.18844 -389.38389 0 110500 -389.38992 -389.38992 -6.5000207 -6.4919118 -5.5972802 -7.4108703 -389.38992 0 110600 -389.38998 -389.38998 0.21125796 0.16429511 0.18315429 0.28632448 -389.38998 0 110700 -389.38998 -389.38998 0.002517101 -0.0065808598 -0.0036818954 0.017814058 -389.38998 0 110800 -389.38998 -389.38998 0.00056488381 0.0067216307 -0.013024905 0.0079979258 -389.38998 0 110900 -389.38998 -389.38998 7.2633178e-07 -1.0464931e-05 1.4491977e-05 -1.8480515e-06 -389.38998 0 111000 -389.38998 -389.38998 -4.8068891e-09 -1.8256483e-09 -8.2156377e-09 -4.3793812e-09 -389.38998 0 Loop time of 0.733062 on 1 procs for 603 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 = -389.383374184 -389.389979094 -389.389979094 Force two-norm initial, final = 0.847637 1.53756e-11 Force max component initial, final = 0.774169 9.89794e-12 Final line search alpha, max atom move = 1 9.89794e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57813 | 0.57813 | 0.57813 | 0.0 | 78.87 Neigh | 0.082545 | 0.082545 | 0.082545 | 0.0 | 11.26 Comm | 0.019762 | 0.019762 | 0.019762 | 0.0 | 2.70 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.08 Other | | 0.05189 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 109 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111000 -389.47682 -389.47682 -260.31703 -125.87499 -126.18174 -528.89436 -389.47682 0 111100 -389.48067 -389.48067 -3.942716 -6.037806 -2.0779637 -3.7123782 -389.48067 0 111200 -389.48074 -389.48074 -0.068952542 -0.10848356 0.28614086 -0.38451493 -389.48074 0 111300 -389.48074 -389.48074 -0.15351122 -0.16192393 0.24785178 -0.5464615 -389.48074 0 111400 -389.48074 -389.48074 0.0050969794 0.055075908 -0.026467236 -0.013317734 -389.48074 0 111466 -389.48074 -389.48074 -0.0091422358 -0.0096136313 -0.0073899513 -0.010423125 -389.48074 0 Loop time of 0.984624 on 1 procs for 466 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 = -389.476824841 -389.480741245 -389.480741245 Force two-norm initial, final = 0.692648 2.00817e-05 Force max component initial, final = 0.637192 1.25599e-05 Final line search alpha, max atom move = 1 1.25599e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77135 | 0.77135 | 0.77135 | 0.0 | 78.34 Neigh | 0.07522 | 0.07522 | 0.07522 | 0.0 | 7.64 Comm | 0.039443 | 0.039443 | 0.039443 | 0.0 | 4.01 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.05 Other | | 0.09801 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 96 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111466 -389.55136 -389.55136 -203.69178 -112.99567 -88.127618 -409.95206 -389.55136 0 111500 -389.55327 -389.55327 13.987819 -41.09623 47.870015 35.189674 -389.55327 0 111600 -389.55343 -389.55343 1.4986272 0.96487499 1.4593793 2.0716272 -389.55343 0 111700 -389.55343 -389.55343 -0.0039549517 -0.086720495 0.0016544078 0.073201232 -389.55343 0 111800 -389.55343 -389.55343 -0.0006896768 -0.0057000339 0.00022434586 0.0034066577 -389.55343 0 111823 -389.55343 -389.55343 0.0036209079 -0.0065961923 0.014289084 0.0031698323 -389.55343 0 Loop time of 0.788978 on 1 procs for 357 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 = -389.55136078 -389.553433344 -389.553433344 Force two-norm initial, final = 0.53733 1.98739e-05 Force max component initial, final = 0.493691 1.72019e-05 Final line search alpha, max atom move = 1 1.72019e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65173 | 0.65173 | 0.65173 | 0.0 | 82.60 Neigh | 0.061868 | 0.061868 | 0.061868 | 0.0 | 7.84 Comm | 0.026355 | 0.026355 | 0.026355 | 0.0 | 3.34 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.05 Other | | 0.04856 | | | 6.16 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: 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 = 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 : 111823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111823 -389.60311 -389.60311 -143.48401 -97.269172 -50.816547 -282.36632 -389.60311 0 111900 -389.60398 -389.60398 1.9463285 1.9540468 2.3825373 1.5024012 -389.60398 0 112000 -389.604 -389.604 0.25941898 0.23896031 -0.14573423 0.68503085 -389.604 0 112100 -389.604 -389.604 0.52110933 -0.57987538 1.5206231 0.62258032 -389.604 0 112200 -389.604 -389.604 0.3239554 0.25309372 0.49948397 0.21928851 -389.604 0 112300 -389.604 -389.604 0.13962525 0.12029675 0.25852402 0.040054985 -389.604 0 112400 -389.604 -389.604 -0.032983863 -0.046995018 -0.036115274 -0.015841298 -389.604 0 112500 -389.604 -389.604 -0.051788441 -0.060263548 -0.063178286 -0.031923488 -389.604 0 112502 -389.604 -389.604 0.00024986062 0.0033260631 0.0046702776 -0.0072467588 -389.604 0 Loop time of 0.731717 on 1 procs for 679 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 = -389.603111156 -389.603996146 -389.603996146 Force two-norm initial, final = 0.37363 2.02282e-05 Force max component initial, final = 0.339944 8.72531e-06 Final line search alpha, max atom move = 1 8.72531e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60291 | 0.60291 | 0.60291 | 0.0 | 82.40 Neigh | 0.043825 | 0.043825 | 0.043825 | 0.0 | 5.99 Comm | 0.020681 | 0.020681 | 0.020681 | 0.0 | 2.83 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.09 Other | | 0.06352 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19584 ave 19584 max 19584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19584 Ave neighs/atom = 168.828 Neighbor list builds = 72 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112502 -389.63082 -389.63082 -79.085678 -67.666795 -16.12999 -153.46025 -389.63082 0 112600 -389.63105 -389.63105 2.7263184 2.9272769 2.8371041 2.4145741 -389.63105 0 112700 -389.63105 -389.63105 0.24788043 0.39911713 0.16413099 0.18039319 -389.63105 0 112800 -389.63105 -389.63105 0.12849066 0.13039875 -0.046333133 0.30140635 -389.63105 0 112900 -389.63105 -389.63105 -0.015069268 -0.012317897 -0.019608254 -0.013281653 -389.63105 0 113000 -389.63105 -389.63105 -0.00013011384 -0.00060401792 2.237641e-05 0.0001913 -389.63105 0 113100 -389.63105 -389.63105 -2.1495779e-05 -7.1367839e-06 -1.7311255e-05 -4.0039296e-05 -389.63105 0 113200 -389.63105 -389.63105 5.3343156e-07 1.1256104e-07 3.763322e-07 1.1114014e-06 -389.63105 0 113300 -389.63105 -389.63105 5.1324232e-08 6.0402883e-08 5.5034801e-08 3.8535014e-08 -389.63105 0 113321 -389.63105 -389.63105 3.960852e-09 4.6428394e-09 4.4835871e-09 2.7561294e-09 -389.63105 0 Loop time of 1.06492 on 1 procs for 819 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 = -389.630815343 -389.631054144 -389.631054144 Force two-norm initial, final = 0.207035 9.97293e-12 Force max component initial, final = 0.184717 5.58797e-12 Final line search alpha, max atom move = 1 5.58797e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91631 | 0.91631 | 0.91631 | 0.0 | 86.05 Neigh | 0.0093417 | 0.0093417 | 0.0093417 | 0.0 | 0.88 Comm | 0.023266 | 0.023266 | 0.023266 | 0.0 | 2.18 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.07 Other | | 0.1151 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 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 : 113321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113321 -389.63568 -389.63568 -16.252678 -31.505412 13.879712 -31.132336 -389.63568 0 113400 -389.63569 -389.63569 0.45074263 0.035963474 1.734947 -0.41868254 -389.63569 0 113500 -389.63569 -389.63569 0.042065797 0.42944531 0.12840868 -0.4316566 -389.63569 0 113600 -389.63569 -389.63569 0.29951298 0.45001544 0.14480173 0.30372177 -389.63569 0 113700 -389.63569 -389.63569 -0.053126629 -0.038200747 -0.057465194 -0.063713947 -389.63569 0 113800 -389.63569 -389.63569 -0.00047067385 0.00049773651 -0.00066292746 -0.0012468306 -389.63569 0 113900 -389.63569 -389.63569 6.6542822e-05 9.8936428e-05 5.9895881e-05 4.0796156e-05 -389.63569 0 114000 -389.63569 -389.63569 -9.4444099e-07 -2.0414712e-06 -7.2318691e-07 -6.8664898e-08 -389.63569 0 114100 -389.63569 -389.63569 3.853376e-07 3.5658115e-07 3.8850298e-07 4.1092866e-07 -389.63569 0 114130 -389.63569 -389.63569 -9.9250718e-09 -1.1112046e-08 -3.7015452e-09 -1.4961625e-08 -389.63569 0 Loop time of 0.876473 on 1 procs for 809 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 = -389.635682892 -389.635691779 -389.635691779 Force two-norm initial, final = 0.056278 3.12673e-11 Force max component initial, final = 0.0379185 1.80073e-11 Final line search alpha, max atom move = 1 1.80073e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76863 | 0.76863 | 0.76863 | 0.0 | 87.70 Neigh | 0.0031159 | 0.0031159 | 0.0031159 | 0.0 | 0.36 Comm | 0.021902 | 0.021902 | 0.021902 | 0.0 | 2.50 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.09 Other | | 0.08181 | | | 9.33 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: 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 : 114130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114130 -389.61858 -389.61858 49.20444 20.560056 31.608478 95.444787 -389.61858 0 114200 -389.61867 -389.61867 0.041776214 -0.22747082 -2.2349306 2.5877301 -389.61867 0 114300 -389.61867 -389.61867 -0.43163508 -0.30616453 -0.39630043 -0.59244027 -389.61867 0 114400 -389.61867 -389.61867 -0.36552898 -0.86266559 -0.18703123 -0.046890119 -389.61867 0 114500 -389.61867 -389.61867 0.22293625 0.2516393 0.21263356 0.20453591 -389.61867 0 114600 -389.61867 -389.61867 -0.015117349 -0.066975699 0.031725465 -0.010101811 -389.61867 0 114700 -389.61867 -389.61867 -0.013485637 -0.010715214 -0.012507775 -0.017233923 -389.61867 0 114800 -389.61867 -389.61867 -0.0013174 -0.0064067285 0.0022827479 0.00017178069 -389.61867 0 114900 -389.61867 -389.61867 0.00010248195 8.3313311e-05 9.0311752e-05 0.00013382078 -389.61867 0 115000 -389.61867 -389.61867 2.5073616e-08 -3.3215574e-09 5.432301e-08 2.4219396e-08 -389.61867 0 115009 -389.61867 -389.61867 2.5654629e-08 -5.7662096e-08 6.3411797e-08 7.1214187e-08 -389.61867 0 Loop time of 1.04859 on 1 procs for 879 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 = -389.618580699 -389.618671884 -389.618671884 Force two-norm initial, final = 0.126179 1.3443e-10 Force max component initial, final = 0.114871 8.57056e-11 Final line search alpha, max atom move = 1 8.57056e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91261 | 0.91261 | 0.91261 | 0.0 | 87.03 Neigh | 0.014404 | 0.014404 | 0.014404 | 0.0 | 1.37 Comm | 0.024379 | 0.024379 | 0.024379 | 0.0 | 2.32 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.08 Other | | 0.09615 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115009 -389.60129 -389.60129 45.331569 10.246832 36.89507 88.852805 -389.60129 0 115100 -389.60138 -389.60138 1.7152479 4.0346155 0.26424258 0.84688559 -389.60138 0 115200 -389.60138 -389.60138 0.75623313 -0.33546831 1.0620856 1.5420821 -389.60138 0 115300 -389.60138 -389.60138 0.54333753 -0.16129084 1.1869968 0.60430664 -389.60138 0 115400 -389.60138 -389.60138 -4.1229327e-06 -0.010892367 -0.0045268042 0.015406803 -389.60138 0 115500 -389.60138 -389.60138 0.00081368192 -0.0086499804 0.0044194425 0.0066715837 -389.60138 0 115600 -389.60138 -389.60138 7.5014011e-06 -0.00027551372 0.0001511932 0.00014682472 -389.60138 0 115700 -389.60138 -389.60138 1.3580949e-07 -1.3758065e-06 -7.5027412e-08 1.8582624e-06 -389.60138 0 115800 -389.60138 -389.60138 1.0679404e-07 6.1698905e-08 1.8546196e-07 7.3221264e-08 -389.60138 0 115863 -389.60138 -389.60138 -1.4686455e-09 -1.2382421e-09 -2.1765065e-09 -9.9118795e-10 -389.60138 0 Loop time of 0.839503 on 1 procs for 854 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 = -389.601285859 -389.601376969 -389.601376969 Force two-norm initial, final = 0.119544 4.18016e-12 Force max component initial, final = 0.106944 2.61981e-12 Final line search alpha, max atom move = 1 2.61981e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73456 | 0.73456 | 0.73456 | 0.0 | 87.50 Neigh | 0.0075238 | 0.0075238 | 0.0075238 | 0.0 | 0.90 Comm | 0.023286 | 0.023286 | 0.023286 | 0.0 | 2.77 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.10 Other | | 0.07314 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 115863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115863 -389.56954 -389.56954 93.411728 44.558674 51.982998 183.69351 -389.56954 0 115900 -389.56986 -389.56986 -2.2863246 0.78298607 4.6145896 -12.25655 -389.56986 0 116000 -389.56988 -389.56988 -1.3729579 -0.48826952 -1.5907373 -2.0398669 -389.56988 0 116100 -389.56988 -389.56988 -0.52331122 0.27731853 -0.78192664 -1.0653256 -389.56988 0 116200 -389.56988 -389.56988 -0.94946789 -0.56094658 -1.5914939 -0.69596319 -389.56988 0 116300 -389.56989 -389.56989 -0.0061421633 0.0081251164 -0.033186275 0.0066346682 -389.56989 0 116400 -389.56989 -389.56989 -0.0078561828 -0.0074418446 -0.00824222 -0.007884484 -389.56989 0 116500 -389.56989 -389.56989 -0.00056999971 -0.0013877974 0.00072654757 -0.0010487494 -389.56989 0 116600 -389.56989 -389.56989 -4.0640262e-07 -3.8462026e-05 1.4100419e-05 2.3142398e-05 -389.56989 0 116700 -389.56989 -389.56989 4.4930287e-08 6.7869574e-08 3.7936686e-08 2.89846e-08 -389.56989 0 116738 -389.56989 -389.56989 1.4750078e-08 1.8534978e-08 1.5173299e-08 1.0541957e-08 -389.56989 0 Loop time of 1.08293 on 1 procs for 875 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 = -389.569538422 -389.569885357 -389.569885357 Force two-norm initial, final = 0.241065 3.20416e-11 Force max component initial, final = 0.221108 2.23135e-11 Final line search alpha, max atom move = 1 2.23135e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92586 | 0.92586 | 0.92586 | 0.0 | 85.50 Neigh | 0.01623 | 0.01623 | 0.01623 | 0.0 | 1.50 Comm | 0.051963 | 0.051963 | 0.051963 | 0.0 | 4.80 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.08 Other | | 0.08778 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 116738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116738 -389.52894 -389.52894 130.55389 72.531989 58.99019 260.13949 -389.52894 0 116800 -389.52957 -389.52957 1.5066632 4.1687855 -1.5938387 1.9450427 -389.52957 0 116900 -389.5296 -389.5296 2.8961322 1.7369505 5.0454446 1.9060015 -389.5296 0 117000 -389.5296 -389.5296 1.1456439 1.9587763 1.3137819 0.16437341 -389.5296 0 117100 -389.5296 -389.5296 1.9237163 4.7007753 1.8007088 -0.73033505 -389.5296 0 117200 -389.5296 -389.5296 -0.064278831 -0.075723558 -0.059458254 -0.057654681 -389.5296 0 117300 -389.5296 -389.5296 -0.0064981036 -0.0035867402 -0.011858825 -0.0040487452 -389.5296 0 117400 -389.5296 -389.5296 -7.4119126e-05 -0.0001324521 -4.3803186e-05 -4.6102096e-05 -389.5296 0 117500 -389.5296 -389.5296 2.5284238e-05 3.13778e-05 1.8764712e-05 2.57102e-05 -389.5296 0 117600 -389.5296 -389.5296 3.1681435e-10 -3.4575026e-09 -1.3373084e-09 5.745254e-09 -389.5296 0 117640 -389.5296 -389.5296 -9.621519e-10 2.2876293e-10 -3.199734e-09 8.451537e-11 -389.5296 0 Loop time of 1.25766 on 1 procs for 902 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 = -389.528937767 -389.529604073 -389.529604073 Force two-norm initial, final = 0.338993 4.25087e-12 Force max component initial, final = 0.313164 3.85301e-12 Final line search alpha, max atom move = 1 3.85301e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1079 | 1.1079 | 1.1079 | 0.0 | 88.09 Neigh | 0.019869 | 0.019869 | 0.019869 | 0.0 | 1.58 Comm | 0.037103 | 0.037103 | 0.037103 | 0.0 | 2.95 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.07 Other | | 0.09173 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 117640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117640 -389.48504 -389.48504 154.62307 91.001149 58.321236 314.54683 -389.48504 0 117700 -389.48596 -389.48596 0.48782405 7.9937273 -5.9338929 -0.59636223 -389.48596 0 117800 -389.48599 -389.48599 0.40314498 0.087131764 0.5370917 0.58521149 -389.48599 0 117900 -389.48599 -389.48599 1.0404848 0.47079758 1.9943684 0.65628832 -389.48599 0 118000 -389.48599 -389.48599 0.35965004 1.4100579 1.2358366 -1.5669444 -389.48599 0 118100 -389.48599 -389.48599 -0.015513822 0.046363578 0.021783326 -0.11468837 -389.48599 0 118200 -389.48599 -389.48599 -0.0085152852 -0.010102267 -0.016937304 0.0014937155 -389.48599 0 118300 -389.48599 -389.48599 0.071268448 0.03735262 0.088450893 0.08800183 -389.48599 0 118400 -389.48599 -389.48599 1.6996725e-05 -6.5248767e-05 0.00020271818 -8.6479235e-05 -389.48599 0 118402 -389.48599 -389.48599 0.0075833277 0.013268872 -0.0043764784 0.013857589 -389.48599 0 Loop time of 0.738061 on 1 procs for 762 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 = -389.485044197 -389.485990852 -389.485990852 Force two-norm initial, final = 0.406996 2.37574e-05 Force max component initial, final = 0.378731 1.66833e-05 Final line search alpha, max atom move = 1 1.66833e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61953 | 0.61953 | 0.61953 | 0.0 | 83.94 Neigh | 0.034762 | 0.034762 | 0.034762 | 0.0 | 4.71 Comm | 0.021743 | 0.021743 | 0.021743 | 0.0 | 2.95 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.09 Other | | 0.06119 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 118402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118402 -389.44281 -389.44281 165.56579 98.763825 53.081269 344.85227 -389.44281 0 118500 -389.44391 -389.44391 1.4277926 1.5874196 1.2538768 1.4420814 -389.44391 0 118600 -389.44392 -389.44392 0.41050561 1.1181228 0.23427985 -0.12088576 -389.44392 0 118700 -389.44392 -389.44392 0.056681451 0.19119763 -0.10919793 0.088044658 -389.44392 0 118800 -389.44392 -389.44392 -3.5023342e-05 9.7888875e-05 -9.431967e-05 -0.00010863923 -389.44392 0 118900 -389.44392 -389.44392 -6.8072978e-06 -6.9057836e-06 -6.5940371e-06 -6.9220728e-06 -389.44392 0 119000 -389.44392 -389.44392 -4.4691897e-10 7.8314758e-09 -1.1712018e-08 2.5397858e-09 -389.44392 0 119049 -389.44392 -389.44392 6.9583655e-10 8.1940265e-09 -5.3799185e-09 -7.2659836e-10 -389.44392 0 Loop time of 0.978761 on 1 procs for 647 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 = -389.442814032 -389.44391686 -389.44391686 Force two-norm initial, final = 0.442835 1.41486e-11 Force max component initial, final = 0.415316 9.87047e-12 Final line search alpha, max atom move = 1 9.87047e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85592 | 0.85592 | 0.85592 | 0.0 | 87.45 Neigh | 0.021612 | 0.021612 | 0.021612 | 0.0 | 2.21 Comm | 0.030537 | 0.030537 | 0.030537 | 0.0 | 3.12 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.07 Other | | 0.06993 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119049 -389.40612 -389.40612 163.67134 94.411726 45.439334 351.16296 -389.40612 0 119100 -389.40715 -389.40715 6.4411116 -33.922128 22.59135 30.654113 -389.40715 0 119200 -389.40721 -389.40721 -0.84875255 -0.603391 -0.58777334 -1.3550933 -389.40721 0 119300 -389.40721 -389.40721 -1.0433808 -0.39583987 -1.1997479 -1.5345547 -389.40721 0 119400 -389.40721 -389.40721 -0.66083357 -0.79266503 -0.60357973 -0.58625596 -389.40721 0 119500 -389.40721 -389.40721 -0.011742342 -0.06389313 0.17910862 -0.15044252 -389.40721 0 119600 -389.40721 -389.40721 0.017674913 0.01434596 0.010077595 0.028601183 -389.40721 0 119700 -389.40721 -389.40721 -0.0021586472 -0.0035881664 -0.0012906032 -0.0015971721 -389.40721 0 119800 -389.40721 -389.40721 -1.0501241e-05 -1.4534291e-05 -1.1464924e-05 -5.5045088e-06 -389.40721 0 119900 -389.40721 -389.40721 -1.9053752e-08 8.2728647e-08 -9.010516e-08 -4.9784745e-08 -389.40721 0 119956 -389.40721 -389.40721 -1.4530135e-10 1.8330837e-09 -6.6029171e-10 -1.608696e-09 -389.40721 0 Loop time of 1.28547 on 1 procs for 907 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 = -389.4061212 -389.407209394 -389.407209394 Force two-norm initial, final = 0.446577 1.31565e-11 Force max component initial, final = 0.423025 3.34302e-12 Final line search alpha, max atom move = 1 3.34302e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1307 | 1.1307 | 1.1307 | 0.0 | 87.96 Neigh | 0.025626 | 0.025626 | 0.025626 | 0.0 | 1.99 Comm | 0.04128 | 0.04128 | 0.04128 | 0.0 | 3.21 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.07 Other | | 0.08683 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 119956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119956 -389.37747 -389.37747 149.43716 77.15176 37.208964 333.95077 -389.37747 0 120000 -389.37827 -389.37827 26.208486 29.779768 28.962609 19.883082 -389.37827 0 120100 -389.37837 -389.37837 0.64458629 1.4206498 -0.43039724 0.9435063 -389.37837 0 120200 -389.37837 -389.37837 0.83929696 0.12034961 1.8332163 0.56432502 -389.37837 0 120300 -389.37838 -389.37838 0.17902796 0.29880758 0.020677649 0.21759865 -389.37838 0 120400 -389.37838 -389.37838 0.057190891 0.029345423 0.072912889 0.069314361 -389.37838 0 120500 -389.37838 -389.37838 0.00031604556 0.0003522783 0.00032470877 0.00027114961 -389.37838 0 120600 -389.37838 -389.37838 9.7794576e-08 2.9313865e-08 1.3197916e-07 1.3209071e-07 -389.37838 0 120700 -389.37838 -389.37838 -3.4026468e-09 -3.4438761e-09 -8.3785088e-09 1.6144444e-09 -389.37838 0 120780 -389.37838 -389.37838 -9.0545485e-10 -2.2133957e-09 -1.8087227e-10 -3.2209655e-10 -389.37838 0 Loop time of 0.926538 on 1 procs for 824 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 = -389.377467097 -389.378375406 -389.378375406 Force two-norm initial, final = 0.419184 3.34598e-12 Force max component initial, final = 0.402396 2.66763e-12 Final line search alpha, max atom move = 1 2.66763e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79617 | 0.79617 | 0.79617 | 0.0 | 85.93 Neigh | 0.037822 | 0.037822 | 0.037822 | 0.0 | 4.08 Comm | 0.023697 | 0.023697 | 0.023697 | 0.0 | 2.56 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.09 Other | | 0.0679 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 120780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120780 -389.35806 -389.35806 127.7914 52.124978 31.869315 299.37992 -389.35806 0 120800 -389.35851 -389.35851 18.108155 7.2999986 10.962554 36.061913 -389.35851 0 120900 -389.3587 -389.3587 0.37038513 0.74020893 -0.17099323 0.54193969 -389.3587 0 121000 -389.3587 -389.3587 0.292466 1.0934549 0.1410806 -0.35713753 -389.3587 0 121100 -389.3587 -389.3587 0.22114688 -0.041721101 0.19765322 0.50750852 -389.3587 0 121200 -389.3587 -389.3587 -0.21823067 -0.27350611 -0.1690609 -0.21212501 -389.3587 0 121300 -389.3587 -389.3587 -0.50302725 -0.89115528 -0.11660352 -0.50132295 -389.3587 0 121314 -389.3587 -389.3587 -0.13460525 -0.1382907 -0.23606861 -0.029456452 -389.3587 0 Loop time of 0.764932 on 1 procs for 534 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 = -389.358056522 -389.358702775 -389.358702775 Force two-norm initial, final = 0.370636 0.00037431 Force max component initial, final = 0.36083 0.000284629 Final line search alpha, max atom move = 1 0.000284629 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6492 | 0.6492 | 0.6492 | 0.0 | 84.87 Neigh | 0.029426 | 0.029426 | 0.029426 | 0.0 | 3.85 Comm | 0.027608 | 0.027608 | 0.027608 | 0.0 | 3.61 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.06 Other | | 0.05811 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 121314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121314 -389.34813 -389.34813 101.08548 21.907582 29.338205 252.01066 -389.34813 0 121400 -389.34851 -389.34851 -2.7461557 -6.7389301 5.1139009 -6.613438 -389.34851 0 121500 -389.34852 -389.34852 -0.83917587 -0.60500323 -1.239357 -0.67316741 -389.34852 0 121600 -389.34852 -389.34852 -0.48792412 -0.82170072 -0.59631844 -0.045753194 -389.34852 0 121700 -389.34852 -389.34852 0.022374431 0.72425135 -0.27473449 -0.38239357 -389.34852 0 121800 -389.34852 -389.34852 0.20186636 0.22413348 0.14255045 0.23891515 -389.34852 0 121900 -389.34852 -389.34852 0.012337295 0.016598179 -0.0024685984 0.022882305 -389.34852 0 122000 -389.34852 -389.34852 0.00021364315 0.00056148398 -1.3083631e-05 9.2529092e-05 -389.34852 0 122100 -389.34852 -389.34852 2.1497901e-07 -5.6589999e-06 -6.3991074e-07 6.9438477e-06 -389.34852 0 122200 -389.34852 -389.34852 1.4288792e-08 2.2699826e-08 5.7332767e-09 1.4433273e-08 -389.34852 0 122274 -389.34852 -389.34852 -4.2928393e-09 -5.0435303e-09 -4.7785134e-09 -3.0564742e-09 -389.34852 0 Loop time of 1.00853 on 1 procs for 960 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 = -389.34813042 -389.348523388 -389.348523388 Force two-norm initial, final = 0.308376 9.56669e-12 Force max component initial, final = 0.303803 6.0813e-12 Final line search alpha, max atom move = 1 6.0813e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87959 | 0.87959 | 0.87959 | 0.0 | 87.21 Neigh | 0.014609 | 0.014609 | 0.014609 | 0.0 | 1.45 Comm | 0.025586 | 0.025586 | 0.025586 | 0.0 | 2.54 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.09 Other | | 0.08768 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122274 -389.34722 -389.34722 71.799348 -10.200559 28.947763 196.65084 -389.34722 0 122300 -389.34737 -389.34737 -1.8621797 -4.5955941 6.5604775 -7.5514226 -389.34737 0 122400 -389.34743 -389.34743 -0.12076811 0.19749042 0.032618999 -0.59241375 -389.34743 0 122500 -389.34743 -389.34743 0.49023115 0.17559699 0.74427087 0.55082559 -389.34743 0 122600 -389.34743 -389.34743 0.00039402145 -0.00061452211 0.0018659513 -6.9364811e-05 -389.34743 0 122700 -389.34743 -389.34743 -4.5504121e-08 8.8265773e-06 5.0401079e-06 -1.4003198e-05 -389.34743 0 122800 -389.34743 -389.34743 5.9869387e-09 7.5069445e-09 5.4342939e-09 5.0195778e-09 -389.34743 0 122900 -389.34743 -389.34743 -1.554673e-08 -2.1743425e-09 -1.3044521e-08 -3.1421328e-08 -389.34743 0 122931 -389.34743 -389.34743 3.4830362e-09 -7.4497455e-10 4.2417718e-09 6.9523114e-09 -389.34743 0 Loop time of 1.30963 on 1 procs for 657 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 = -389.347221423 -389.347432538 -389.347432538 Force two-norm initial, final = 0.241314 1.1438e-11 Force max component initial, final = 0.237106 8.38152e-12 Final line search alpha, max atom move = 1 8.38152e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1681 | 1.1681 | 1.1681 | 0.0 | 89.19 Neigh | 0.012421 | 0.012421 | 0.012421 | 0.0 | 0.95 Comm | 0.046637 | 0.046637 | 0.046637 | 0.0 | 3.56 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.05 Other | | 0.08169 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 122931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122931 -389.35431 -389.35431 41.831964 -41.172893 28.338617 138.33017 -389.35431 0 123000 -389.35444 -389.35444 5.4454373 5.6696037 3.4469312 7.2197771 -389.35444 0 123100 -389.35444 -389.35444 -0.075299247 -0.37033622 0.48331021 -0.33887174 -389.35444 0 123200 -389.35444 -389.35444 -0.34261318 -0.30003721 -0.40816179 -0.31964054 -389.35444 0 123300 -389.35444 -389.35444 -0.0079466113 -0.019323537 0.0048935104 -0.0094098074 -389.35444 0 123400 -389.35444 -389.35444 0.00036083727 0.00039517279 0.00032230926 0.00036502976 -389.35444 0 123500 -389.35444 -389.35444 -3.2920296e-07 1.6060246e-07 1.3621326e-06 -2.510344e-06 -389.35444 0 123600 -389.35444 -389.35444 2.9682709e-09 -5.8245436e-09 1.7661653e-09 1.2963191e-08 -389.35444 0 123658 -389.35444 -389.35444 3.0481619e-08 1.2019181e-08 3.5416329e-08 4.4009348e-08 -389.35444 0 Loop time of 0.93208 on 1 procs for 727 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 = -389.354306988 -389.354439709 -389.354439709 Force two-norm initial, final = 0.180287 7.20351e-11 Force max component initial, final = 0.166808 5.30636e-11 Final line search alpha, max atom move = 1 5.30636e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8169 | 0.8169 | 0.8169 | 0.0 | 87.64 Neigh | 0.018174 | 0.018174 | 0.018174 | 0.0 | 1.95 Comm | 0.023073 | 0.023073 | 0.023073 | 0.0 | 2.48 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.09 Other | | 0.07299 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 123658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123658 -389.36785 -389.36785 14.600068 -66.116186 27.590037 82.326355 -389.36785 0 123700 -389.36798 -389.36798 1.2391563 0.9272142 1.4034075 1.3868472 -389.36798 0 123800 -389.36798 -389.36798 0.061187837 0.063825207 0.062638755 0.05709955 -389.36798 0 123900 -389.36798 -389.36798 0.012149474 0.013356517 0.011098047 0.011993858 -389.36798 0 124000 -389.36798 -389.36798 -0.0003598894 -0.00010254368 -0.0021323084 0.0011551839 -389.36798 0 124100 -389.36798 -389.36798 7.1115953e-09 2.2085273e-09 2.2181997e-08 -3.0557385e-09 -389.36798 0 124154 -389.36798 -389.36798 9.8697597e-09 5.4131017e-09 6.4146028e-09 1.7781575e-08 -389.36798 0 Loop time of 0.646734 on 1 procs for 496 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 = -389.367851412 -389.367984222 -389.367984222 Force two-norm initial, final = 0.137938 2.65003e-11 Force max component initial, final = 0.0992808 2.14416e-11 Final line search alpha, max atom move = 1 2.14416e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56937 | 0.56937 | 0.56937 | 0.0 | 88.04 Neigh | 0.0062823 | 0.0062823 | 0.0062823 | 0.0 | 0.97 Comm | 0.015455 | 0.015455 | 0.015455 | 0.0 | 2.39 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.09 Other | | 0.05496 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124154 -389.38568 -389.38568 -7.5911144 -82.35052 26.766633 32.810544 -389.38568 0 124200 -389.38584 -389.38584 0.14848865 0.39568342 0.91606302 -0.86628049 -389.38584 0 124300 -389.38584 -389.38584 -0.2277621 -0.18705717 0.21504592 -0.71127507 -389.38584 0 124400 -389.38584 -389.38584 -0.018798973 -0.04453179 -0.081364373 0.069499244 -389.38584 0 124500 -389.38584 -389.38584 -0.0055038112 0.0035390166 0.031885426 -0.051935876 -389.38584 0 124600 -389.38584 -389.38584 -3.5836948e-05 -4.5058667e-05 -4.5307859e-05 -1.7144319e-05 -389.38584 0 124700 -389.38584 -389.38584 -3.0747178e-06 1.5918856e-06 -2.902878e-06 -7.9131608e-06 -389.38584 0 124800 -389.38584 -389.38584 1.3353704e-08 8.5884187e-09 -1.3121132e-08 4.4593827e-08 -389.38584 0 124806 -389.38584 -389.38584 5.9774845e-09 1.6683414e-09 1.8583252e-08 -2.3191395e-09 -389.38584 0 Loop time of 0.788592 on 1 procs for 652 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 = -389.385682176 -389.385842336 -389.385842336 Force two-norm initial, final = 0.121036 2.57418e-11 Force max component initial, final = 0.0993116 2.24087e-11 Final line search alpha, max atom move = 1 2.24087e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68692 | 0.68692 | 0.68692 | 0.0 | 87.11 Neigh | 0.0066645 | 0.0066645 | 0.0066645 | 0.0 | 0.85 Comm | 0.019202 | 0.019202 | 0.019202 | 0.0 | 2.43 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.09 Other | | 0.07491 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 124806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124806 -389.40492 -389.40492 -23.515258 -89.70072 26.319735 -7.1647877 -389.40492 0 124900 -389.40508 -389.40508 0.42844116 0.44475136 0.6935662 0.14700592 -389.40508 0 125000 -389.40508 -389.40508 0.021893748 -0.022247469 -0.014296574 0.10222529 -389.40508 0 125100 -389.40508 -389.40508 0.012664271 -0.0057339965 -0.036513377 0.080240187 -389.40508 0 125200 -389.40508 -389.40508 3.8937373e-05 4.0570298e-05 0.00011222252 -3.5980696e-05 -389.40508 0 125300 -389.40508 -389.40508 -2.2594871e-06 -2.3836675e-06 -2.2983381e-06 -2.0964556e-06 -389.40508 0 125400 -389.40508 -389.40508 7.913193e-09 7.2511436e-09 9.079459e-09 7.4089764e-09 -389.40508 0 125409 -389.40508 -389.40508 -6.6593681e-09 1.0258351e-08 -5.5173128e-09 -2.4719142e-08 -389.40508 0 Loop time of 1.18728 on 1 procs for 603 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 = -389.40491649 -389.405084114 -389.405084114 Force two-norm initial, final = 0.122148 3.35025e-11 Force max component initial, final = 0.108174 2.98082e-11 Final line search alpha, max atom move = 1 2.98082e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.009 | 1.009 | 1.009 | 0.0 | 84.99 Neigh | 0.0035691 | 0.0035691 | 0.0035691 | 0.0 | 0.30 Comm | 0.066356 | 0.066356 | 0.066356 | 0.0 | 5.59 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.07 Other | | 0.1074 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 125409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125409 -389.42204 -389.42204 -29.52432 -85.093356 28.040976 -31.52058 -389.42204 0 125500 -389.42217 -389.42217 -6.0559103e-05 -0.32018671 -0.0087764939 0.32878153 -389.42217 0 125600 -389.42217 -389.42217 0.11131865 0.23588025 -0.18358464 0.28166035 -389.42217 0 125700 -389.42217 -389.42217 0.012745033 0.12475782 0.0092451686 -0.095767892 -389.42217 0 125800 -389.42217 -389.42217 0.00019669231 -0.0010310208 0.00084080117 0.00078029653 -389.42217 0 125900 -389.42217 -389.42217 -1.5903592e-06 3.4991397e-06 0.00012976936 -0.00013803958 -389.42217 0 126000 -389.42217 -389.42217 4.8212258e-08 1.2677297e-06 6.4689686e-08 -1.1877826e-06 -389.42217 0 126036 -389.42217 -389.42217 3.2053454e-09 3.9662755e-08 -7.5657996e-09 -2.2480919e-08 -389.42217 0 Loop time of 0.948521 on 1 procs for 627 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 = -389.4220362 -389.422165671 -389.422165671 Force two-norm initial, final = 0.12089 7.05482e-11 Force max component initial, final = 0.102613 4.78318e-11 Final line search alpha, max atom move = 1 4.78318e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84955 | 0.84955 | 0.84955 | 0.0 | 89.57 Neigh | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.12 Comm | 0.031635 | 0.031635 | 0.031635 | 0.0 | 3.34 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.07 Other | | 0.06534 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 126036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126036 -389.43314 -389.43314 -23.417738 -67.92223 33.901036 -36.232018 -389.43314 0 126100 -389.43319 -389.43319 -0.99080539 -0.41223887 -1.2345915 -1.3255858 -389.43319 0 126200 -389.43319 -389.43319 -0.467257 -0.40581241 -0.43785837 -0.55810021 -389.43319 0 126300 -389.43319 -389.43319 -0.10323948 -0.16942227 -0.24517909 0.10488292 -389.43319 0 126400 -389.43319 -389.43319 -0.15049488 -0.17698056 -0.10258709 -0.17191698 -389.43319 0 126500 -389.43319 -389.43319 -4.8446258e-05 -0.00011367004 -9.6634551e-05 6.4965814e-05 -389.43319 0 126600 -389.43319 -389.43319 9.8088711e-08 -8.2307709e-08 -3.5701699e-07 7.3359083e-07 -389.43319 0 126700 -389.43319 -389.43319 5.9585925e-09 -9.0613125e-07 2.8085539e-07 6.4315164e-07 -389.43319 0 126739 -389.43319 -389.43319 6.9404281e-08 1.0390653e-07 4.5888037e-08 5.8418278e-08 -389.43319 0 Loop time of 1.1625 on 1 procs for 703 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 = -389.433135184 -389.43319268 -389.43319268 Force two-norm initial, final = 0.104143 1.68483e-10 Force max component initial, final = 0.0819022 1.25299e-10 Final line search alpha, max atom move = 1 1.25299e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0217 | 1.0217 | 1.0217 | 0.0 | 87.89 Neigh | 0.006635 | 0.006635 | 0.006635 | 0.0 | 0.57 Comm | 0.052634 | 0.052634 | 0.052634 | 0.0 | 4.53 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.06 Other | | 0.08061 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 126739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126739 -389.4343 -389.4343 -6.6132986 -42.846193 44.238855 -21.232558 -389.4343 0 126800 -389.43431 -389.43431 1.1496621 0.93956574 0.62195032 1.8874704 -389.43431 0 126900 -389.43431 -389.43431 0.23822681 0.51804589 0.20772571 -0.011091154 -389.43431 0 127000 -389.43431 -389.43431 0.1237738 -0.030391164 0.19067718 0.2110354 -389.43431 0 127100 -389.43431 -389.43431 -0.023040719 -0.047540255 -0.0095096834 -0.012072219 -389.43431 0 127200 -389.43431 -389.43431 -0.0081084466 -0.0082208109 -0.010142866 -0.0059616629 -389.43431 0 127300 -389.43431 -389.43431 -2.7395841e-05 -7.8767257e-05 8.7837475e-06 -1.2204014e-05 -389.43431 0 127400 -389.43431 -389.43431 -8.5735018e-08 -8.2678354e-08 -9.7192127e-08 -7.7334571e-08 -389.43431 0 127500 -389.43431 -389.43431 2.3000721e-09 3.301039e-09 -1.0563625e-10 3.7048137e-09 -389.43431 0 127501 -389.43431 -389.43431 -9.8462608e-09 -1.1099305e-08 -1.1573468e-08 -6.8660093e-09 -389.43431 0 Loop time of 0.824815 on 1 procs for 762 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 = -389.434304957 -389.434311391 -389.434311391 Force two-norm initial, final = 0.078591 2.30258e-11 Force max component initial, final = 0.0533421 1.39537e-11 Final line search alpha, max atom move = 1 1.39537e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72606 | 0.72606 | 0.72606 | 0.0 | 88.03 Neigh | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.09 Comm | 0.021541 | 0.021541 | 0.021541 | 0.0 | 2.61 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.10 Other | | 0.07549 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 127501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127501 -389.42215 -389.42215 18.602949 -15.934752 59.014049 12.729549 -389.42215 0 127600 -389.42221 -389.42221 0.04233281 0.02755019 0.065321442 0.034126798 -389.42221 0 127700 -389.42221 -389.42221 3.2919293e-05 -4.6480702e-05 -7.4337822e-05 0.0002195764 -389.42221 0 127800 -389.42221 -389.42221 -0.00010579997 6.429323e-08 -0.00030609691 -1.1367281e-05 -389.42221 0 127900 -389.42221 -389.42221 -4.0590278e-07 -7.7380233e-07 -8.0640872e-07 3.6250272e-07 -389.42221 0 127985 -389.42221 -389.42221 -2.7780091e-11 3.4089818e-10 2.175807e-09 -2.6000455e-09 -389.42221 0 Loop time of 0.591908 on 1 procs for 484 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 = -389.422147654 -389.422208419 -389.422208419 Force two-norm initial, final = 0.080128 7.80195e-12 Force max component initial, final = 0.0711568 3.13513e-12 Final line search alpha, max atom move = 1 3.13513e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52142 | 0.52142 | 0.52142 | 0.0 | 88.09 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.13 Comm | 0.014776 | 0.014776 | 0.014776 | 0.0 | 2.50 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.09 Other | | 0.05434 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 127985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127985 -389.39433 -389.39433 49.179772 5.7087454 77.678679 64.151892 -389.39433 0 128000 -389.39463 -389.39463 -1.344174 1.5790071 -3.0107429 -2.6007863 -389.39463 0 128100 -389.39465 -389.39465 1.1242295 1.787177 0.78499037 0.80052124 -389.39465 0 128200 -389.39465 -389.39465 0.0036399681 0.0029531895 0.0030418177 0.0049248971 -389.39465 0 128300 -389.39465 -389.39465 -0.0015280047 -0.0013583001 -0.0013338545 -0.0018918596 -389.39465 0 128400 -389.39465 -389.39465 1.587575e-06 1.4258761e-06 1.5306078e-06 1.806241e-06 -389.39465 0 128500 -389.39465 -389.39465 9.1945614e-09 2.7796525e-09 5.2076233e-08 -2.7272202e-08 -389.39465 0 128515 -389.39465 -389.39465 6.1125073e-08 5.4740163e-08 8.380695e-08 4.4828107e-08 -389.39465 0 Loop time of 0.604393 on 1 procs for 530 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 = -389.394328415 -389.394653718 -389.394653718 Force two-norm initial, final = 0.136068 1.32459e-10 Force max component initial, final = 0.0936649 1.01053e-10 Final line search alpha, max atom move = 1 1.01053e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5163 | 0.5163 | 0.5163 | 0.0 | 85.42 Neigh | 0.0057564 | 0.0057564 | 0.0057564 | 0.0 | 0.95 Comm | 0.015498 | 0.015498 | 0.015498 | 0.0 | 2.56 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.09 Other | | 0.06618 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 128515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128515 -389.3501 -389.3501 83.614829 18.895127 99.371281 132.57808 -389.3501 0 128600 -389.35102 -389.35102 3.1981993 4.1065166 2.7590959 2.7289855 -389.35102 0 128700 -389.35102 -389.35102 0.65591726 1.0692008 0.14135229 0.75719872 -389.35102 0 128800 -389.35102 -389.35102 0.6357017 0.71709339 -0.111698 1.3017097 -389.35102 0 128900 -389.35102 -389.35102 0.44231127 2.4590069 -1.4416225 0.30954945 -389.35102 0 129000 -389.35102 -389.35102 -0.0048625874 0.0026786978 -0.070065717 0.052799257 -389.35102 0 129100 -389.35102 -389.35102 -0.00020221377 -0.0003105254 -0.00017846859 -0.00011764733 -389.35102 0 129200 -389.35102 -389.35102 -1.1996888e-05 -1.5723562e-05 8.5171548e-06 -2.8784258e-05 -389.35102 0 129300 -389.35102 -389.35102 1.4440805e-07 1.2940974e-07 1.0656936e-07 1.9724503e-07 -389.35102 0 129387 -389.35102 -389.35102 -2.3226005e-09 -2.8369291e-09 -1.0626827e-08 6.4959543e-09 -389.35102 0 Loop time of 0.931717 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 = -389.350100423 -389.351022359 -389.351022359 Force two-norm initial, final = 0.223635 2.37209e-11 Force max component initial, final = 0.159877 1.28154e-11 Final line search alpha, max atom move = 1 1.28154e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81011 | 0.81011 | 0.81011 | 0.0 | 86.95 Neigh | 0.010075 | 0.010075 | 0.010075 | 0.0 | 1.08 Comm | 0.02562 | 0.02562 | 0.02562 | 0.0 | 2.75 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.10 Other | | 0.08479 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129387 -389.29083 -389.29083 127.779 39.951754 123.1229 220.26235 -389.29083 0 129400 -389.29253 -389.29253 75.393281 163.8206 2.8768309 59.482412 -389.29253 0 129500 -389.29284 -389.29284 -1.3786232 -1.8116948 -2.9490805 0.62490565 -389.29284 0 129600 -389.29284 -389.29284 -0.93679672 -0.14958478 -2.6421592 -0.018646185 -389.29284 0 129700 -389.29284 -389.29284 -0.46695853 -0.43630068 0.015014536 -0.97958944 -389.29284 0 129800 -389.29284 -389.29284 0.052418612 -0.04216003 0.13413612 0.06527974 -389.29284 0 129900 -389.29284 -389.29284 0.0040951162 0.00087072049 0.0069382361 0.004476392 -389.29284 0 130000 -389.29284 -389.29284 0.0051067853 -0.0078158537 0.017998201 0.0051380087 -389.29284 0 130035 -389.29284 -389.29284 -0.0054931692 -0.0018583458 -0.0085619436 -0.0060592182 -389.29284 0 Loop time of 0.703656 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 = -389.290832679 -389.292844389 -389.292844389 Force two-norm initial, final = 0.337256 1.29514e-05 Force max component initial, final = 0.265659 1.03276e-05 Final line search alpha, max atom move = 1 1.03276e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59671 | 0.59671 | 0.59671 | 0.0 | 84.80 Neigh | 0.024916 | 0.024916 | 0.024916 | 0.0 | 3.54 Comm | 0.020106 | 0.020106 | 0.020106 | 0.0 | 2.86 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.10 Other | | 0.06105 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 130035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130035 -389.22062 -389.22062 183.42268 80.62692 146.785 322.85612 -389.22062 0 130100 -389.22428 -389.22428 -6.1669944 -13.458953 1.7507977 -6.7928284 -389.22428 0 130200 -389.22436 -389.22436 0.75381667 1.6459358 0.75171253 -0.13619828 -389.22436 0 130300 -389.22436 -389.22436 0.57706598 -0.66898199 1.5156225 0.88455746 -389.22436 0 130400 -389.22436 -389.22436 -0.97149918 -0.78608927 -1.0125752 -1.1158331 -389.22436 0 130500 -389.22436 -389.22436 0.0036625895 0.0086063254 -0.0013180114 0.0036994546 -389.22436 0 130600 -389.22436 -389.22436 0.0058349042 0.0034634797 0.012694117 0.0013471155 -389.22436 0 130700 -389.22436 -389.22436 0.0046331332 0.015118008 0.0031952053 -0.0044138135 -389.22436 0 130800 -389.22436 -389.22436 -0.0076110059 0.0010800227 -0.012666238 -0.011246803 -389.22436 0 130801 -389.22436 -389.22436 3.3138935e-05 -9.2151507e-05 6.1397383e-05 0.00013017093 -389.22436 0 Loop time of 1.08451 on 1 procs for 766 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220615643 -389.224358656 -389.224358656 Force two-norm initial, final = 0.472878 2.07205e-06 Force max component initial, final = 0.3895 4.61044e-07 Final line search alpha, max atom move = 1 4.61044e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87903 | 0.87903 | 0.87903 | 0.0 | 81.05 Neigh | 0.068484 | 0.068484 | 0.068484 | 0.0 | 6.31 Comm | 0.038893 | 0.038893 | 0.038893 | 0.0 | 3.59 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.08 Other | | 0.09709 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 130801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130801 -389.14654 -389.14654 244.9676 137.42402 166.98071 430.49806 -389.14654 0 130900 -389.15264 -389.15264 -0.086560587 -0.21468734 9.1079098 -9.1529042 -389.15264 0 131000 -389.15266 -389.15266 -0.085911719 0.013548887 0.18814582 -0.45942986 -389.15266 0 131100 -389.15266 -389.15266 0.25295495 0.51346512 0.18169417 0.063705558 -389.15266 0 131200 -389.15266 -389.15266 -0.042914979 -0.042415325 -0.045541602 -0.040788011 -389.15266 0 131217 -389.15266 -389.15266 0.0056709068 0.0072049313 0.0068533669 0.0029544222 -389.15266 0 Loop time of 0.446477 on 1 procs for 416 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 = -389.146544924 -389.152661505 -389.152661505 Force two-norm initial, final = 0.618631 2.42536e-05 Force max component initial, final = 0.51957 8.70218e-06 Final line search alpha, max atom move = 1 8.70218e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37074 | 0.37074 | 0.37074 | 0.0 | 83.04 Neigh | 0.026344 | 0.026344 | 0.026344 | 0.0 | 5.90 Comm | 0.012934 | 0.012934 | 0.012934 | 0.0 | 2.90 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.09 Other | | 0.03598 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 131217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131217 -389.07812 -389.07812 304.79933 204.7799 179.58862 530.02949 -389.07812 0 131300 -389.08672 -389.08672 -5.1889247 -37.48896 0.24611028 21.676076 -389.08672 0 131400 -389.08692 -389.08692 -0.19316883 0.81409777 -1.3393224 -0.054281873 -389.08692 0 131500 -389.08692 -389.08692 -0.47365737 -1.2413412 0.65439107 -0.83402198 -389.08692 0 131600 -389.08692 -389.08692 -0.29711853 0.34619586 -0.53979556 -0.69775588 -389.08692 0 131700 -389.08692 -389.08692 -0.058891591 -0.20462659 -0.13244859 0.1604004 -389.08692 0 131800 -389.08692 -389.08692 -0.0022859054 0.032954242 -0.015908318 -0.023903641 -389.08692 0 131900 -389.08692 -389.08692 -0.00031187607 -0.00048697634 0.00020510985 -0.00065376172 -389.08692 0 132000 -389.08692 -389.08692 -3.0418007e-07 -2.3720791e-07 -4.2964557e-07 -2.4568671e-07 -389.08692 0 132100 -389.08692 -389.08692 -1.2232564e-08 -1.5286594e-08 -9.1732791e-09 -1.223782e-08 -389.08692 0 132139 -389.08692 -389.08692 -5.0215675e-09 -4.6681125e-09 -6.8094957e-09 -3.5870943e-09 -389.08692 0 Loop time of 0.968162 on 1 procs for 922 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 = -389.07812005 -389.086924535 -389.086924535 Force two-norm initial, final = 0.757545 1.10315e-11 Force max component initial, final = 0.64006 8.22815e-12 Final line search alpha, max atom move = 1 8.22815e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82647 | 0.82647 | 0.82647 | 0.0 | 85.36 Neigh | 0.030742 | 0.030742 | 0.030742 | 0.0 | 3.18 Comm | 0.027294 | 0.027294 | 0.027294 | 0.0 | 2.82 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.09 Other | | 0.0826 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132139 -389.0253 -389.0253 352.8381 273.27571 180.55861 604.67999 -389.0253 0 132200 -389.03581 -389.03581 17.412506 18.93121 15.62161 17.684699 -389.03581 0 132300 -389.03623 -389.03623 -4.2090044 -3.1126664 -4.3202132 -5.1941337 -389.03623 0 132400 -389.03623 -389.03623 2.2678329 2.1482165 3.8568924 0.7983897 -389.03623 0 132500 -389.03624 -389.03624 -0.074955779 -0.070194847 -0.097208325 -0.057464166 -389.03624 0 132600 -389.03624 -389.03624 -0.0006052479 0.017259997 -0.0013627375 -0.017713003 -389.03624 0 132700 -389.03624 -389.03624 -0.00019931231 -0.00044030954 -6.9493001e-05 -8.8134405e-05 -389.03624 0 132800 -389.03624 -389.03624 -3.1493838e-05 -0.00012584768 0.00011791711 -8.6550946e-05 -389.03624 0 132900 -389.03624 -389.03624 -1.2594032e-09 3.3808716e-08 -3.0374031e-08 -7.2128947e-09 -389.03624 0 133000 -389.03624 -389.03624 5.7523088e-09 9.265898e-09 8.764546e-10 7.1145737e-09 -389.03624 0 133025 -389.03624 -389.03624 1.834495e-09 4.3366934e-09 -2.1928098e-09 3.3596013e-09 -389.03624 0 Loop time of 1.25953 on 1 procs for 886 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 = -389.025297458 -389.036235473 -389.036235473 Force two-norm initial, final = 0.866989 9.19939e-12 Force max component initial, final = 0.730755 5.24571e-12 Final line search alpha, max atom move = 1 5.24571e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0594 | 1.0594 | 1.0594 | 0.0 | 84.11 Neigh | 0.034296 | 0.034296 | 0.034296 | 0.0 | 2.72 Comm | 0.026427 | 0.026427 | 0.026427 | 0.0 | 2.10 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.016561 | 0.016561 | 0.016561 | 0.0 | 1.31 Other | | 0.1227 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 73 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 : 133025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133025 -388.99495 -388.99495 377.56278 328.46263 167.67732 636.54838 -388.99495 0 133100 -389.00583 -389.00583 5.6276061 17.288761 -4.5431184 4.1371761 -389.00583 0 133200 -389.0062 -389.0062 3.2751366 -1.9465645 7.2651226 4.5068517 -389.0062 0 133300 -389.00628 -389.00628 1.2033924 1.4296582 1.378323 0.80219618 -389.00628 0 133400 -389.00628 -389.00628 0.1276377 0.97988398 0.31731885 -0.91428973 -389.00628 0 133500 -389.00628 -389.00628 0.17016779 -0.23717536 0.22325744 0.52442128 -389.00628 0 133600 -389.00628 -389.00628 -0.21422804 -0.31091184 -0.12815266 -0.20361962 -389.00628 0 133700 -389.00628 -389.00628 0.0020879946 0.050751902 -0.049317713 0.0048297947 -389.00628 0 133800 -389.00628 -389.00628 0.14350648 0.20821592 0.114223 0.10808052 -389.00628 0 133812 -389.00628 -389.00628 0.00079391087 0.0031682841 0.0020345695 -0.0028211209 -389.00628 0 Loop time of 0.808771 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 = -388.994953139 -389.006279262 -389.006279262 Force two-norm initial, final = 0.921181 1.40555e-05 Force max component initial, final = 0.769955 3.83554e-06 Final line search alpha, max atom move = 1 3.83554e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65187 | 0.65187 | 0.65187 | 0.0 | 80.60 Neigh | 0.06752 | 0.06752 | 0.06752 | 0.0 | 8.35 Comm | 0.024855 | 0.024855 | 0.024855 | 0.0 | 3.07 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.10 Other | | 0.06358 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133812 -388.98736 -388.98736 371.01888 355.24557 142.643 615.16807 -388.98736 0 133900 -388.99664 -388.99664 -15.591787 -10.374414 -22.032168 -14.368777 -388.99664 0 134000 -388.99689 -388.99689 0.53765634 0.7600505 -0.076221764 0.92914028 -388.99689 0 134100 -388.9969 -388.9969 -0.60670001 -0.63892997 -0.44022245 -0.74094762 -388.9969 0 134200 -388.9969 -388.9969 0.093977181 0.088640562 0.1601703 0.033120677 -388.9969 0 134300 -388.9969 -388.9969 0.00067960934 -0.024622878 0.045451223 -0.018789517 -388.9969 0 134400 -388.9969 -388.9969 3.0727462e-08 -1.6970987e-06 2.1893631e-05 -2.010435e-05 -388.9969 0 134500 -388.9969 -388.9969 6.6259841e-06 7.5865987e-06 5.5192931e-06 6.7720603e-06 -388.9969 0 134600 -388.9969 -388.9969 4.5902977e-09 1.3279564e-09 -1.5995335e-08 2.8438272e-08 -388.9969 0 134629 -388.9969 -388.9969 -1.8986964e-08 -5.645808e-08 -3.8321512e-09 3.3293401e-09 -388.9969 0 Loop time of 0.85225 on 1 procs for 817 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 = -388.98735517 -388.996895583 -388.996895583 Force two-norm initial, final = 0.902402 6.89247e-11 Force max component initial, final = 0.744795 6.84013e-11 Final line search alpha, max atom move = 1 6.84013e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71494 | 0.71494 | 0.71494 | 0.0 | 83.89 Neigh | 0.042224 | 0.042224 | 0.042224 | 0.0 | 4.95 Comm | 0.024208 | 0.024208 | 0.024208 | 0.0 | 2.84 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.09 Other | | 0.06992 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134629 -388.99634 -388.99634 334.65938 347.04063 110.83941 546.0981 -388.99634 0 134700 -389.00272 -389.00272 -7.6907743 -7.439986 10.95172 -26.584057 -389.00272 0 134800 -389.00291 -389.00291 -2.8756954 -2.3595116 -1.7107777 -4.556797 -389.00291 0 134900 -389.00293 -389.00293 -3.3914329 -2.92078 -5.6805673 -1.5729514 -389.00293 0 135000 -389.00294 -389.00294 3.3451052 2.1288575 2.0544898 5.8519682 -389.00294 0 135100 -389.00294 -389.00294 0.20560014 0.56458939 0.71271836 -0.66050734 -389.00294 0 135200 -389.00294 -389.00294 -0.17686662 -0.66561161 0.13444215 0.00056960247 -389.00294 0 135300 -389.00294 -389.00294 -0.0395239 0.18450822 -0.13796587 -0.16511404 -389.00294 0 135400 -389.00294 -389.00294 -0.016103594 -0.014414875 0.0048901922 -0.038786098 -389.00294 0 135500 -389.00294 -389.00294 8.3175031e-05 5.3668324e-05 7.5847564e-05 0.0001200092 -389.00294 0 135600 -389.00294 -389.00294 -4.520733e-06 -1.6713954e-06 -4.821915e-06 -7.0688886e-06 -389.00294 0 135672 -389.00294 -389.00294 -1.2926844e-06 -1.4501142e-06 -2.5965989e-06 1.6865976e-07 -389.00294 0 Loop time of 1.437 on 1 procs for 1043 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 = -388.996337857 -389.002944659 -389.002944659 Force two-norm initial, final = 0.814301 3.6201e-09 Force max component initial, final = 0.661743 3.14936e-09 Final line search alpha, max atom move = 1 3.14936e-09 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1788 | 1.1788 | 1.1788 | 0.0 | 82.03 Neigh | 0.042914 | 0.042914 | 0.042914 | 0.0 | 2.99 Comm | 0.063673 | 0.063673 | 0.063673 | 0.0 | 4.43 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.07 Other | | 0.1504 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 135672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135672 -389.01357 -389.01357 277.92645 308.88038 78.287492 446.61147 -389.01357 0 135700 -389.01704 -389.01704 -10.446071 -6.7165999 -10.922193 -13.699421 -389.01704 0 135800 -389.01743 -389.01743 -5.4504611 -11.549804 0.91090167 -5.7124807 -389.01743 0 135900 -389.01744 -389.01744 -1.9950149 -1.8092835 -1.863446 -2.3123152 -389.01744 0 136000 -389.01744 -389.01744 -1.4878461 -0.47251553 -2.4230885 -1.5679341 -389.01744 0 136100 -389.01744 -389.01744 0.14008756 -1.1026685 0.63908312 0.88384811 -389.01744 0 136200 -389.01745 -389.01745 0.13062371 0.51828685 -0.41096749 0.28455176 -389.01745 0 136300 -389.01745 -389.01745 -0.16029496 -0.10535211 -0.1312244 -0.24430837 -389.01745 0 136400 -389.01745 -389.01745 -0.02030676 -0.041203003 -0.0091315073 -0.01058577 -389.01745 0 136500 -389.01745 -389.01745 1.4694895e-05 7.9078941e-06 1.058657e-05 2.5590221e-05 -389.01745 0 136600 -389.01745 -389.01745 -8.0560655e-09 2.5551154e-07 -1.4466133e-07 -1.350184e-07 -389.01745 0 136685 -389.01745 -389.01745 -1.6089413e-09 -6.2808569e-09 -1.4648159e-09 2.918849e-09 -389.01745 0 Loop time of 1.11086 on 1 procs for 1013 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 = -389.013569669 -389.017445235 -389.017445235 Force two-norm initial, final = 0.67857 1.23481e-11 Force max component initial, final = 0.541572 7.6187e-12 Final line search alpha, max atom move = 1 7.6187e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93351 | 0.93351 | 0.93351 | 0.0 | 84.03 Neigh | 0.042237 | 0.042237 | 0.042237 | 0.0 | 3.80 Comm | 0.0425 | 0.0425 | 0.0425 | 0.0 | 3.83 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.09 Other | | 0.09146 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 136685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136685 -389.03207 -389.03207 209.44585 248.6654 48.038512 331.63365 -389.03207 0 136700 -389.03357 -389.03357 60.268397 6.9514414 104.52515 69.3286 -389.03357 0 136800 -389.03397 -389.03397 0.11594581 -2.3958417 2.8644633 -0.12078408 -389.03397 0 136900 -389.03399 -389.03399 -0.0055218606 -0.023849965 0.0066833008 0.00060108202 -389.03399 0 137000 -389.03399 -389.03399 -0.005385049 0.016643179 0.00074262022 -0.033540946 -389.03399 0 137061 -389.03399 -389.03399 -0.0021918106 0.06432892 -0.039033269 -0.031871083 -389.03399 0 Loop time of 0.420629 on 1 procs for 376 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 = -389.0320699 -389.033991023 -389.033991023 Force two-norm initial, final = 0.515117 9.98961e-05 Force max component initial, final = 0.402361 7.80623e-05 Final line search alpha, max atom move = 1 7.80623e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34634 | 0.34634 | 0.34634 | 0.0 | 82.34 Neigh | 0.028595 | 0.028595 | 0.028595 | 0.0 | 6.80 Comm | 0.01205 | 0.01205 | 0.01205 | 0.0 | 2.86 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.09 Other | | 0.03318 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137061 -389.04694 -389.04694 136.53551 175.39123 21.054255 213.16104 -389.04694 0 137100 -389.04764 -389.04764 -26.743472 -24.611853 -39.693702 -15.92486 -389.04764 0 137200 -389.04769 -389.04769 -1.0080455 -0.15559673 -1.2444883 -1.6240513 -389.04769 0 137300 -389.04769 -389.04769 -0.30194517 -0.58740476 -0.14148181 -0.17694893 -389.04769 0 137400 -389.04769 -389.04769 -0.0048651205 -0.074241522 0.023917028 0.035729133 -389.04769 0 137500 -389.04769 -389.04769 0.0073772256 0.0077179651 0.0066200443 0.0077936673 -389.04769 0 137600 -389.04769 -389.04769 -1.022535e-05 0.00043066149 -0.00050356459 4.222705e-05 -389.04769 0 137700 -389.04769 -389.04769 -3.2085206e-05 -2.3379376e-05 -4.1589876e-05 -3.1286367e-05 -389.04769 0 137800 -389.04769 -389.04769 1.1828441e-06 1.2697889e-06 1.0794588e-06 1.1992845e-06 -389.04769 0 137893 -389.04769 -389.04769 1.4663306e-08 1.5779638e-08 1.1915813e-08 1.6294467e-08 -389.04769 0 Loop time of 1.06154 on 1 procs for 832 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 = -389.046944415 -389.047690411 -389.047690411 Force two-norm initial, final = 0.341306 3.45495e-11 Force max component initial, final = 0.258716 1.97771e-11 Final line search alpha, max atom move = 1 1.97771e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90365 | 0.90365 | 0.90365 | 0.0 | 85.13 Neigh | 0.020308 | 0.020308 | 0.020308 | 0.0 | 1.91 Comm | 0.0321 | 0.0321 | 0.0321 | 0.0 | 3.02 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.08 Other | | 0.1045 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19368 Ave neighs/atom = 166.966 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 : 137893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137893 -389.05518 -389.05518 65.889617 98.640865 -2.3490776 101.37706 -389.05518 0 137900 -389.05528 -389.05528 -6.3088793 6.7181449 -24.481979 -1.1628035 -389.05528 0 138000 -389.05534 -389.05534 0.97128892 0.19076916 2.3815133 0.34158434 -389.05534 0 138100 -389.05534 -389.05534 1.7448959 2.1318109 1.9547235 1.1481531 -389.05534 0 138200 -389.05535 -389.05535 0.53349304 -0.13337317 0.97138502 0.76246726 -389.05535 0 138300 -389.05535 -389.05535 0.39168222 0.62759278 0.048769983 0.4986839 -389.05535 0 138400 -389.05535 -389.05535 0.1340519 0.28228258 0.050665127 0.069208001 -389.05535 0 138500 -389.05535 -389.05535 0.1561797 0.32557977 0.004618783 0.13834054 -389.05535 0 138600 -389.05535 -389.05535 0.061696807 -0.089031428 0.15636446 0.11775739 -389.05535 0 138700 -389.05535 -389.05535 0.00031948568 0.00026549857 0.00024651129 0.00044644718 -389.05535 0 138800 -389.05535 -389.05535 -9.2633307e-08 -4.7677858e-07 -7.3173818e-08 2.7205248e-07 -389.05535 0 138900 -389.05535 -389.05535 -2.0246081e-07 -2.6254953e-07 -1.5116459e-07 -1.9366831e-07 -389.05535 0 138939 -389.05535 -389.05535 8.3961173e-09 -1.6109809e-08 2.2048447e-08 1.9249714e-08 -389.05535 0 Loop time of 1.32795 on 1 procs for 1046 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 = -389.055181178 -389.055347445 -389.055347445 Force two-norm initial, final = 0.174051 4.79696e-11 Force max component initial, final = 0.12307 2.67713e-11 Final line search alpha, max atom move = 1 2.67713e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.101 | 1.101 | 1.101 | 0.0 | 82.91 Neigh | 0.011577 | 0.011577 | 0.011577 | 0.0 | 0.87 Comm | 0.031468 | 0.031468 | 0.031468 | 0.0 | 2.37 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.09 Other | | 0.1826 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 138939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138939 -389.05535 -389.05535 -1.7563395 21.83766 -23.674643 -3.4320353 -389.05535 0 139000 -389.05535 -389.05535 -0.044538736 -0.048667646 -0.040561234 -0.044387329 -389.05535 0 139100 -389.05535 -389.05535 -0.0049462281 -0.0043182473 -0.0078522251 -0.002668212 -389.05535 0 139200 -389.05535 -389.05535 -3.4385628e-06 -3.6636763e-05 5.3434637e-05 -2.7113562e-05 -389.05535 0 139300 -389.05535 -389.05535 2.5612537e-08 2.1538387e-08 2.5116701e-08 3.0182521e-08 -389.05535 0 139400 -389.05535 -389.05535 5.7207585e-09 2.1257439e-08 1.6506288e-08 -2.0601451e-08 -389.05535 0 139467 -389.05535 -389.05535 8.3605739e-09 6.3230088e-09 1.1202292e-08 7.5564214e-09 -389.05535 0 Loop time of 0.564875 on 1 procs for 528 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.05534864 -389.055349863 -389.055349863 Force two-norm initial, final = 0.0393381 1.92543e-11 Force max component initial, final = 0.0287436 1.36013e-11 Final line search alpha, max atom move = 1 1.36013e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49916 | 0.49916 | 0.49916 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015155 | 0.015155 | 0.015155 | 0.0 | 2.68 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.10 Other | | 0.04989 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139467 -389.04737 -389.04737 -68.303052 -54.801193 -44.622124 -105.48584 -389.04737 0 139500 -389.04753 -389.04753 5.0497484 1.9996714 17.61887 -4.4692962 -389.04753 0 139600 -389.04755 -389.04755 -0.49954345 -0.58872127 -0.56453538 -0.34537369 -389.04755 0 139700 -389.04755 -389.04755 -0.13955387 0.07202301 -0.29377569 -0.19690894 -389.04755 0 139800 -389.04755 -389.04755 -0.64746219 -0.56009935 -0.98477938 -0.39750784 -389.04755 0 139900 -389.04755 -389.04755 0.00091229314 -0.011124261 -0.0049396655 0.018800806 -389.04755 0 140000 -389.04755 -389.04755 -0.00076193283 -0.0026806336 -0.00053281253 0.0009276476 -389.04755 0 140100 -389.04755 -389.04755 -0.00034827898 -0.00039895649 -0.00032179166 -0.0003240888 -389.04755 0 140200 -389.04755 -389.04755 8.2812328e-06 4.384434e-06 2.8840955e-05 -8.3816908e-06 -389.04755 0 140300 -389.04755 -389.04755 -2.5384748e-08 1.0153098e-08 -4.6982934e-08 -3.9324407e-08 -389.04755 0 140368 -389.04755 -389.04755 -1.0699159e-09 -1.2286124e-09 -2.2613821e-10 -1.7549972e-09 -389.04755 0 Loop time of 0.94616 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.047366395 -389.047546566 -389.047546566 Force two-norm initial, final = 0.156933 5.00916e-12 Force max component initial, final = 0.128071 2.13073e-12 Final line search alpha, max atom move = 1 2.13073e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81806 | 0.81806 | 0.81806 | 0.0 | 86.46 Neigh | 0.0155 | 0.0155 | 0.0155 | 0.0 | 1.64 Comm | 0.026609 | 0.026609 | 0.026609 | 0.0 | 2.81 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.10 Other | | 0.08488 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19369 ave 19369 max 19369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19369 Ave neighs/atom = 166.974 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 : 140368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140368 -389.03251 -389.03251 -135.75389 -131.14278 -66.922458 -209.19643 -389.03251 0 140400 -389.03319 -389.03319 -0.17147549 7.4289355 14.126409 -22.069771 -389.03319 0 140500 -389.03326 -389.03326 -0.49535868 -2.9228267 1.3562853 0.080465332 -389.03326 0 140600 -389.03326 -389.03326 0.36012199 0.32620885 0.28497452 0.4691826 -389.03326 0 140700 -389.03326 -389.03326 0.0055690976 0.0085784827 0.0040220144 0.0041067955 -389.03326 0 140800 -389.03326 -389.03326 2.3915582e-08 -3.2405048e-07 -2.2658298e-07 6.223802e-07 -389.03326 0 140900 -389.03326 -389.03326 -1.018027e-09 7.372467e-09 6.6896087e-09 -1.7116157e-08 -389.03326 0 140906 -389.03326 -389.03326 -1.2195033e-08 -2.4865217e-08 -8.7847473e-09 -2.9351347e-09 -389.03326 0 Loop time of 0.61203 on 1 procs for 538 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 = -389.032512478 -389.033262679 -389.033262679 Force two-norm initial, final = 0.315983 3.35962e-11 Force max component initial, final = 0.253958 3.01804e-11 Final line search alpha, max atom move = 1 3.01804e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51243 | 0.51243 | 0.51243 | 0.0 | 83.73 Neigh | 0.026259 | 0.026259 | 0.026259 | 0.0 | 4.29 Comm | 0.017951 | 0.017951 | 0.017951 | 0.0 | 2.93 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.11 Other | | 0.0546 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 167.31 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 : 140906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140906 -389.0136 -389.0136 -204.77356 -205.56081 -91.617302 -317.14256 -389.0136 0 141000 -389.01543 -389.01543 7.6210079 7.5538092 1.4265542 13.88266 -389.01543 0 141100 -389.01547 -389.01547 0.66134947 0.88585989 0.25185573 0.84633278 -389.01547 0 141200 -389.01547 -389.01547 -0.081007264 -0.07418444 0.10404414 -0.27288149 -389.01547 0 141300 -389.01547 -389.01547 -0.00095393737 0.087281105 -0.051148905 -0.038994012 -389.01547 0 141400 -389.01547 -389.01547 -0.0020949537 -0.0017575648 -0.0022416782 -0.0022856182 -389.01547 0 141500 -389.01547 -389.01547 2.7343283e-05 3.2647495e-05 3.1443467e-05 1.7938885e-05 -389.01547 0 141600 -389.01547 -389.01547 -1.7176738e-06 -2.5895226e-06 -3.8278256e-06 1.2643269e-06 -389.01547 0 141700 -389.01547 -389.01547 -8.9540855e-09 -4.8827876e-08 2.7919359e-08 -5.9537388e-09 -389.01547 0 141791 -389.01547 -389.01547 -9.9079256e-08 -2.6464427e-08 -1.6330532e-07 -1.0746801e-07 -389.01547 0 Loop time of 0.979355 on 1 procs for 885 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013595025 -389.015472099 -389.015472099 Force two-norm initial, final = 0.480313 2.4324e-10 Force max component initial, final = 0.384912 1.98112e-10 Final line search alpha, max atom move = 1 1.98112e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81999 | 0.81999 | 0.81999 | 0.0 | 83.73 Neigh | 0.04139 | 0.04139 | 0.04139 | 0.0 | 4.23 Comm | 0.029114 | 0.029114 | 0.029114 | 0.0 | 2.97 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.10 Other | | 0.08776 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 167.31 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 : 141791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141791 -388.9953 -388.9953 -274.24563 -273.3623 -118.81992 -430.55466 -388.9953 0 141800 -388.99742 -388.99742 -113.53463 -240.28536 -127.0454 26.726865 -388.99742 0 141900 -388.99911 -388.99911 -4.1845584 -3.2913275 -4.4649036 -4.7974439 -388.99911 0 142000 -388.99915 -388.99915 -0.90345 -0.91178093 0.051531828 -1.8501009 -388.99915 0 142100 -388.99915 -388.99915 -1.1168888 -1.1100755 -0.58617707 -1.6544139 -388.99915 0 142200 -388.99915 -388.99915 0.65064606 0.55561469 1.0196876 0.3766359 -388.99915 0 142300 -388.99915 -388.99915 0.25000314 -0.14353758 0.53594962 0.35759738 -388.99915 0 142400 -388.99915 -388.99915 0.10136724 -0.096537779 0.13060604 0.27003345 -388.99915 0 142500 -388.99915 -388.99915 -0.011717898 -0.030638338 -0.014932943 0.010417589 -388.99915 0 142600 -388.99915 -388.99915 -0.00016425121 -7.2154309e-05 9.9988849e-05 -0.00052058816 -388.99915 0 142700 -388.99915 -388.99915 0.00058255841 0.00068387233 0.00066254463 0.00040125829 -388.99915 0 142800 -388.99915 -388.99915 5.103229e-07 -2.9666254e-05 -4.467567e-05 7.5872893e-05 -388.99915 0 142900 -388.99915 -388.99915 -1.0430795e-08 -2.0869649e-06 -1.3025241e-06 3.3581966e-06 -388.99915 0 142951 -388.99915 -388.99915 9.0737986e-10 -1.0865184e-09 2.9160883e-09 8.9256968e-10 -388.99915 0 Loop time of 1.28555 on 1 procs for 1160 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 = -388.995298422 -388.999151802 -388.999151802 Force two-norm initial, final = 0.647036 8.21546e-12 Force max component initial, final = 0.52236 3.53549e-12 Final line search alpha, max atom move = 1 3.53549e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0825 | 1.0825 | 1.0825 | 0.0 | 84.21 Neigh | 0.052517 | 0.052517 | 0.052517 | 0.0 | 4.09 Comm | 0.037173 | 0.037173 | 0.037173 | 0.0 | 2.89 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.10 Other | | 0.1118 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19440 ave 19440 max 19440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19440 Ave neighs/atom = 167.586 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142951 -388.9847 -388.9847 -342.96113 -330.14287 -148.81827 -549.92226 -388.9847 0 143000 -388.99132 -388.99132 -27.061587 -15.878557 -27.194664 -38.111541 -388.99132 0 143100 -388.99172 -388.99172 1.1432476 -1.6766589 0.24439147 4.8620103 -388.99172 0 143200 -388.99172 -388.99172 -0.24521642 -0.1978933 -0.28543618 -0.25231979 -388.99172 0 143300 -388.99172 -388.99172 -0.071979008 -0.060825993 -0.05954131 -0.095569722 -388.99172 0 143400 -388.99172 -388.99172 9.7671891e-05 -0.0010934186 0.0016181545 -0.00023172026 -388.99172 0 143413 -388.99172 -388.99172 7.920194e-05 0.00010569188 4.9744129e-05 8.2169809e-05 -388.99172 0 Loop time of 0.803081 on 1 procs for 462 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 = -388.984696346 -388.991721942 -388.991721942 Force two-norm initial, final = 0.814185 3.81518e-07 Force max component initial, final = 0.6668 1.28068e-07 Final line search alpha, max atom move = 1 1.28068e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64552 | 0.64552 | 0.64552 | 0.0 | 80.38 Neigh | 0.040058 | 0.040058 | 0.040058 | 0.0 | 4.99 Comm | 0.016739 | 0.016739 | 0.016739 | 0.0 | 2.08 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.07 Other | | 0.1001 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143413 -388.99141 -388.99141 -403.88178 -366.47519 -178.99047 -666.17967 -388.99141 0 143500 -389.00229 -389.00229 4.8741319 18.067798 3.6879009 -7.1333037 -389.00229 0 143600 -389.00262 -389.00262 -3.4581917 -4.8387128 -7.5063253 1.9704629 -389.00262 0 143700 -389.00262 -389.00262 -0.7645907 -0.68856751 -0.5352527 -1.0699519 -389.00262 0 143800 -389.00262 -389.00262 0.30106377 0.35816569 0.34127626 0.20374937 -389.00262 0 143900 -389.00262 -389.00262 -0.014339588 -0.021380452 -0.021309149 -0.00032916292 -389.00262 0 144000 -389.00262 -389.00262 0.018687346 0.037373755 0.036575045 -0.017886762 -389.00262 0 144100 -389.00262 -389.00262 -0.072640207 -0.065944168 -0.056679557 -0.095296897 -389.00262 0 144200 -389.00262 -389.00262 -0.00011000253 0.002333789 0.0045031813 -0.0071669778 -389.00262 0 144300 -389.00262 -389.00262 5.1042582e-06 5.4703706e-06 5.1923897e-06 4.6500144e-06 -389.00262 0 144400 -389.00262 -389.00262 -2.4816336e-08 -8.9254505e-09 -1.0717623e-07 4.1652669e-08 -389.00262 0 144500 -389.00262 -389.00262 1.3483845e-08 1.5924024e-08 6.1783865e-09 1.8349125e-08 -389.00262 0 144541 -389.00262 -389.00262 1.5894617e-09 3.9201325e-09 3.6421093e-09 -2.7938568e-09 -389.00262 0 Loop time of 1.24916 on 1 procs for 1128 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 = -388.991410307 -389.002621731 -389.002621731 Force two-norm initial, final = 0.967009 9.16341e-12 Force max component initial, final = 0.807117 4.74493e-12 Final line search alpha, max atom move = 1 4.74493e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0535 | 1.0535 | 1.0535 | 0.0 | 84.34 Neigh | 0.048581 | 0.048581 | 0.048581 | 0.0 | 3.89 Comm | 0.036054 | 0.036054 | 0.036054 | 0.0 | 2.89 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.10 Other | | 0.1096 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 144541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144541 -389.02555 -389.02555 -445.56041 -371.36447 -204.24713 -761.06962 -389.02555 0 144600 -389.03962 -389.03962 -30.221548 -41.721873 -38.578234 -10.364537 -389.03962 0 144700 -389.04037 -389.04037 -8.7537984 -8.8920642 -6.6867432 -10.682588 -389.04037 0 144800 -389.04038 -389.04038 -10.891907 -8.6566331 -11.633097 -12.385992 -389.04038 0 144900 -389.04038 -389.04038 -0.49014497 -0.67585714 -0.38999877 -0.404579 -389.04038 0 145000 -389.04038 -389.04038 0.2977729 0.17990211 0.43622857 0.27718801 -389.04038 0 145100 -389.04038 -389.04038 0.17565323 0.27134314 0.056943212 0.19867333 -389.04038 0 145200 -389.04038 -389.04038 0.1879026 0.10011591 0.2546467 0.20894518 -389.04038 0 145300 -389.04038 -389.04038 -0.12498676 -0.28773239 0.021908156 -0.10913605 -389.04038 0 145400 -389.04038 -389.04038 -0.0041989573 -0.0062012247 -0.0017039272 -0.0046917199 -389.04038 0 145500 -389.04038 -389.04038 -0.010157766 0.00073003158 -0.022427586 -0.0087757439 -389.04038 0 145600 -389.04038 -389.04038 -3.0578027e-07 2.3461116e-05 -2.2834567e-05 -1.5438896e-06 -389.04038 0 145700 -389.04038 -389.04038 9.3178261e-08 1.1226689e-07 9.624343e-08 7.1024462e-08 -389.04038 0 145762 -389.04038 -389.04038 -5.1846813e-10 -4.803252e-09 4.8919859e-10 2.758649e-09 -389.04038 0 Loop time of 1.58897 on 1 procs for 1221 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 = -389.025551873 -389.040383177 -389.040383177 Force two-norm initial, final = 1.08007 1.27814e-11 Force max component initial, final = 0.92112 5.80642e-12 Final line search alpha, max atom move = 1 5.80642e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3459 | 1.3459 | 1.3459 | 0.0 | 84.70 Neigh | 0.049267 | 0.049267 | 0.049267 | 0.0 | 3.10 Comm | 0.037274 | 0.037274 | 0.037274 | 0.0 | 2.35 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.08 Other | | 0.1551 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145762 -389.09174 -389.09174 -454.00664 -338.41074 -216.34251 -807.26668 -389.09174 0 145800 -389.10564 -389.10564 -66.568316 -70.694621 -57.7387 -71.271625 -389.10564 0 145900 -389.10718 -389.10718 1.8619483 19.122487 -7.9843725 -5.5522695 -389.10718 0 146000 -389.10728 -389.10728 -1.1207149 -5.0768168 5.2268268 -3.5121548 -389.10728 0 146100 -389.10728 -389.10728 2.241258 0.99474136 2.8449841 2.8840484 -389.10728 0 146200 -389.10728 -389.10728 0.27608378 0.27702446 0.18466261 0.36656428 -389.10728 0 146300 -389.10728 -389.10728 -0.0066763639 -0.0064689349 -0.0070424887 -0.006517668 -389.10728 0 146400 -389.10728 -389.10728 -4.5732748e-05 0.00012595574 -0.00042920073 0.00016604675 -389.10728 0 146500 -389.10728 -389.10728 6.3465247e-06 4.1796608e-06 7.8280625e-06 7.0318508e-06 -389.10728 0 146600 -389.10728 -389.10728 3.4408474e-08 3.6536356e-08 1.6372338e-08 5.0316727e-08 -389.10728 0 146635 -389.10728 -389.10728 -1.8830825e-10 9.3505891e-09 -4.4731376e-09 -5.4423763e-09 -389.10728 0 Loop time of 0.929383 on 1 procs for 873 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 = -389.091741698 -389.107279508 -389.107279508 Force two-norm initial, final = 1.11969 1.86754e-11 Force max component initial, final = 0.975871 1.12892e-11 Final line search alpha, max atom move = 1 1.12892e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77262 | 0.77262 | 0.77262 | 0.0 | 83.13 Neigh | 0.059393 | 0.059393 | 0.059393 | 0.0 | 6.39 Comm | 0.026152 | 0.026152 | 0.026152 | 0.0 | 2.81 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.09 Other | | 0.0702 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 141 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146635 -389.18368 -389.18368 -425.47567 -276.71196 -209.81743 -789.89763 -389.18368 0 146700 -389.19605 -389.19605 9.1504348 -7.8001023 48.434613 -13.183207 -389.19605 0 146800 -389.19676 -389.19676 0.73627379 -1.4978336 2.8365875 0.87006745 -389.19676 0 146900 -389.19678 -389.19678 1.8099444 2.8606432 1.2447701 1.32442 -389.19678 0 147000 -389.19678 -389.19678 -0.00080145783 -0.00088488599 -0.011972617 0.010453129 -389.19678 0 147100 -389.19678 -389.19678 -4.5052827e-05 0.000392592 -0.0001370225 -0.00039072798 -389.19678 0 147200 -389.19678 -389.19678 1.2160739e-05 1.3044095e-05 -1.266193e-06 2.4704316e-05 -389.19678 0 147300 -389.19678 -389.19678 2.4660075e-07 2.2072292e-07 3.1883093e-07 2.0024841e-07 -389.19678 0 147328 -389.19678 -389.19678 -2.3978622e-08 4.2103718e-09 -8.2499943e-09 -6.7896244e-08 -389.19678 0 Loop time of 0.714369 on 1 procs for 693 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 = -389.183682901 -389.196777901 -389.196777901 Force two-norm initial, final = 1.07282 8.2982e-11 Force max component initial, final = 0.953776 8.19984e-11 Final line search alpha, max atom move = 1 8.19984e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59963 | 0.59963 | 0.59963 | 0.0 | 83.94 Neigh | 0.029981 | 0.029981 | 0.029981 | 0.0 | 4.20 Comm | 0.021004 | 0.021004 | 0.021004 | 0.0 | 2.94 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.09 Other | | 0.06297 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 147328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147328 -389.28749 -389.28749 -371.82427 -208.3759 -187.1105 -719.98642 -389.28749 0 147400 -389.29664 -389.29664 -4.1200686 -3.2466537 -7.6673892 -1.4461628 -389.29664 0 147500 -389.2969 -389.2969 1.1203742 -1.1050575 3.1882925 1.2778874 -389.2969 0 147600 -389.29692 -389.29692 0.68269967 1.6825271 0.8264024 -0.46083053 -389.29692 0 147700 -389.29692 -389.29692 -0.10611112 -0.47295192 -0.28089668 0.43551525 -389.29692 0 147800 -389.29692 -389.29692 -0.059345329 -0.10347596 -0.070194912 -0.0043651098 -389.29692 0 147900 -389.29692 -389.29692 0.00019704193 0.00032237653 -5.3756505e-05 0.00032250577 -389.29692 0 148000 -389.29692 -389.29692 0.00016541375 0.00021449132 0.00011091065 0.0001708393 -389.29692 0 148100 -389.29692 -389.29692 -7.0026565e-08 -6.0979239e-08 -8.916826e-08 -5.9932195e-08 -389.29692 0 148183 -389.29692 -389.29692 8.2234446e-10 -1.0190434e-09 1.4978091e-09 1.9882676e-09 -389.29692 0 Loop time of 0.895313 on 1 procs for 855 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 = -389.287494005 -389.296918597 -389.296918597 Force two-norm initial, final = 0.960943 5.43416e-12 Force max component initial, final = 0.868524 2.399e-12 Final line search alpha, max atom move = 1 2.399e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73246 | 0.73246 | 0.73246 | 0.0 | 81.81 Neigh | 0.058377 | 0.058377 | 0.058377 | 0.0 | 6.52 Comm | 0.026837 | 0.026837 | 0.026837 | 0.0 | 3.00 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.09 Other | | 0.07663 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 127 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148183 -389.38917 -389.38917 -309.10513 -152.99144 -154.67789 -619.64605 -389.38917 0 148200 -389.39388 -389.39388 -14.708344 14.342459 29.977008 -88.444498 -389.39388 0 148300 -389.39517 -389.39517 -3.370109 -0.15805864 -7.025118 -2.9271504 -389.39517 0 148400 -389.39525 -389.39525 2.4163598 3.1119728 2.5937072 1.5433994 -389.39525 0 148500 -389.39525 -389.39525 -0.015323036 -0.13278658 0.097567936 -0.010750458 -389.39525 0 148600 -389.39525 -389.39525 -0.10093606 -0.032126564 -0.12934422 -0.1413374 -389.39525 0 148700 -389.39525 -389.39525 0.0038368073 0.0042522483 0.0025218979 0.0047362756 -389.39525 0 148800 -389.39525 -389.39525 -5.2635765e-06 -4.9157006e-06 -4.2320208e-06 -6.643008e-06 -389.39525 0 148900 -389.39525 -389.39525 2.9050234e-06 4.6142992e-06 2.2728822e-06 1.8278888e-06 -389.39525 0 149000 -389.39525 -389.39525 -7.6119355e-09 -2.460976e-08 -1.139267e-08 1.3166623e-08 -389.39525 0 149100 -389.39525 -389.39525 4.9582039e-11 -6.5170897e-11 -1.2426265e-09 1.4565435e-09 -389.39525 0 149119 -389.39525 -389.39525 2.4834825e-08 2.3353103e-08 2.8920175e-08 2.2231197e-08 -389.39525 0 Loop time of 0.914203 on 1 procs for 936 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 = -389.389174561 -389.395247433 -389.395247433 Force two-norm initial, final = 0.816334 5.24629e-11 Force max component initial, final = 0.74693 3.48419e-11 Final line search alpha, max atom move = 1 3.48419e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78383 | 0.78383 | 0.78383 | 0.0 | 85.74 Neigh | 0.024839 | 0.024839 | 0.024839 | 0.0 | 2.72 Comm | 0.025939 | 0.025939 | 0.025939 | 0.0 | 2.84 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.10 Other | | 0.07848 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149119 -389.47818 -389.47818 -248.75959 -120.62349 -118.33116 -507.32411 -389.47818 0 149200 -389.48165 -389.48165 -5.4770393 -7.6275584 -3.5065144 -5.2970451 -389.48165 0 149300 -389.48173 -389.48173 -0.67446291 -0.55978978 0.53990672 -2.0035057 -389.48173 0 149400 -389.48173 -389.48173 -0.54196588 0.24439332 -1.1967604 -0.67353055 -389.48173 0 149500 -389.48174 -389.48174 -1.9015115 -1.6680143 -2.6000516 -1.4364685 -389.48174 0 149600 -389.48174 -389.48174 -0.064775288 -0.033505575 0.023575667 -0.18439596 -389.48174 0 149700 -389.48174 -389.48174 -0.08448494 -0.15863344 -0.037909691 -0.056911694 -389.48174 0 149800 -389.48174 -389.48174 -0.034807485 -0.01035905 0.008104609 -0.10216801 -389.48174 0 149818 -389.48174 -389.48174 -0.022003678 -0.05905672 -0.0065739873 -0.00038032777 -389.48174 0 Loop time of 0.769052 on 1 procs for 699 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 = -389.478175391 -389.481736169 -389.481736169 Force two-norm initial, final = 0.663295 0.000107411 Force max component initial, final = 0.611204 7.11091e-05 Final line search alpha, max atom move = 1 7.11091e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64765 | 0.64765 | 0.64765 | 0.0 | 84.21 Neigh | 0.027604 | 0.027604 | 0.027604 | 0.0 | 3.59 Comm | 0.019979 | 0.019979 | 0.019979 | 0.0 | 2.60 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.08 Other | | 0.07305 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 149818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149818 -389.54783 -389.54783 -192.55936 -107.29676 -81.563567 -388.81775 -389.54783 0 149900 -389.54964 -389.54964 8.7274416 14.847212 3.0308851 8.3042281 -389.54964 0 150000 -389.54967 -389.54967 -0.015589811 -0.014124098 0.045166052 -0.077811389 -389.54967 0 150100 -389.54967 -389.54967 -0.0014483301 -0.015105344 0.0093773147 0.0013830391 -389.54967 0 150174 -389.54967 -389.54967 -1.6349321e-05 0.00010952743 9.799348e-05 -0.00025656887 -389.54967 0 Loop time of 0.380496 on 1 procs for 356 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 = -389.547830201 -389.549671919 -389.549671919 Force two-norm initial, final = 0.508815 1.01685e-06 Force max component initial, final = 0.468248 3.09028e-07 Final line search alpha, max atom move = 1 3.09028e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30055 | 0.30055 | 0.30055 | 0.0 | 78.99 Neigh | 0.037303 | 0.037303 | 0.037303 | 0.0 | 9.80 Comm | 0.012334 | 0.012334 | 0.012334 | 0.0 | 3.24 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.09 Other | | 0.02991 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 74 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 : 150174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150174 -389.59461 -389.59461 -133.09865 -90.854831 -45.721999 -262.71913 -389.59461 0 150200 -389.59526 -389.59526 -2.4625985 -1.0370432 -2.5494733 -3.8012789 -389.59526 0 150300 -389.59536 -389.59536 2.3431911 2.8526614 1.3539723 2.8229395 -389.59536 0 150400 -389.59536 -389.59536 -0.59032332 -0.21354459 -0.43723574 -1.1201896 -389.59536 0 150500 -389.59536 -389.59536 0.036283953 -0.55479304 0.31604717 0.34759772 -389.59536 0 150600 -389.59536 -389.59536 0.19698047 0.39822351 0.027540039 0.16517787 -389.59536 0 150700 -389.59536 -389.59536 -0.33931444 -0.36635034 -0.40161585 -0.24997714 -389.59536 0 150800 -389.59536 -389.59536 0.033363803 0.08541695 0.092514003 -0.077839544 -389.59536 0 150900 -389.59536 -389.59536 -0.0021352171 -0.01878284 -0.0067523875 0.019129577 -389.59536 0 151000 -389.59536 -389.59536 -0.0014421841 -0.00067768008 -0.001968837 -0.0016800352 -389.59536 0 151100 -389.59536 -389.59536 -5.7077331e-05 2.046012e-06 -0.00011401375 -5.9264255e-05 -389.59536 0 151200 -389.59536 -389.59536 -1.0301659e-06 -1.6630835e-07 -2.0467836e-06 -8.7740573e-07 -389.59536 0 151300 -389.59536 -389.59536 -4.6185892e-07 -4.298312e-07 -4.975246e-07 -4.5822097e-07 -389.59536 0 151332 -389.59536 -389.59536 7.6789591e-09 -1.0103894e-08 2.8842767e-08 4.2980041e-09 -389.59536 0 Loop time of 1.20366 on 1 procs for 1158 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 = -389.594608178 -389.595358449 -389.595358449 Force two-norm initial, final = 0.347053 6.33481e-11 Force max component initial, final = 0.316301 3.47167e-11 Final line search alpha, max atom move = 1 3.47167e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 87.19 Neigh | 0.021556 | 0.021556 | 0.021556 | 0.0 | 1.79 Comm | 0.032189 | 0.032189 | 0.032189 | 0.0 | 2.67 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.10 Other | | 0.09904 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 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 : 151332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151332 -389.61757 -389.61757 -69.688051 -61.084713 -12.551476 -135.42796 -389.61757 0 151400 -389.61774 -389.61774 -13.963687 -11.640696 -14.72447 -15.525897 -389.61774 0 151500 -389.61775 -389.61775 -0.088675372 -0.095161156 -0.1165633 -0.054301665 -389.61775 0 151600 -389.61775 -389.61775 -0.080964419 -0.11197106 -0.21668766 0.085765471 -389.61775 0 151700 -389.61775 -389.61775 -0.00083648629 -0.024052641 0.022954816 -0.0014116338 -389.61775 0 151800 -389.61775 -389.61775 1.3011081e-05 -1.8067458e-06 -0.00045729165 0.00049813164 -389.61775 0 151900 -389.61775 -389.61775 3.1956945e-06 -2.3298251e-06 6.854124e-06 5.0627845e-06 -389.61775 0 152000 -389.61775 -389.61775 -1.4325593e-08 9.2232278e-09 -3.5368727e-08 -1.6831278e-08 -389.61775 0 152016 -389.61775 -389.61775 -6.6484779e-09 -1.9757949e-08 -6.8608624e-09 6.6733778e-09 -389.61775 0 Loop time of 0.903283 on 1 procs for 684 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 = -389.617568699 -389.61774541 -389.61774541 Force two-norm initial, final = 0.182763 3.12748e-11 Force max component initial, final = 0.163019 2.37814e-11 Final line search alpha, max atom move = 1 2.37814e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79205 | 0.79205 | 0.79205 | 0.0 | 87.69 Neigh | 0.022368 | 0.022368 | 0.022368 | 0.0 | 2.48 Comm | 0.021357 | 0.021357 | 0.021357 | 0.0 | 2.36 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.08 Other | | 0.06655 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19592 ave 19592 max 19592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19592 Ave neighs/atom = 168.897 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 : 152016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152016 -389.61818 -389.61818 -7.9232703 -24.881044 15.841674 -14.730441 -389.61818 0 152100 -389.61818 -389.61818 -0.0082690388 0.041376608 -0.1784583 0.11227458 -389.61818 0 152200 -389.61818 -389.61818 -0.00010776591 -0.0004652968 0.00016624637 -2.4247293e-05 -389.61818 0 152289 -389.61818 -389.61818 1.1993673e-05 -6.4793245e-06 1.1464214e-05 3.0996128e-05 -389.61818 0 Loop time of 0.280922 on 1 procs for 273 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 = -389.618181128 -389.618183014 -389.618183014 Force two-norm initial, final = 0.0397243 4.87829e-08 Force max component initial, final = 0.0299473 3.73077e-08 Final line search alpha, max atom move = 1 3.73077e-08 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24734 | 0.24734 | 0.24734 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076432 | 0.0076432 | 0.0076432 | 0.0 | 2.72 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.10 Other | | 0.02562 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152289 -389.5946 -389.5946 67.955648 28.349818 42.743999 132.77313 -389.5946 0 152300 -389.59472 -389.59472 -9.4973898 -9.6478986 -9.8950173 -8.9492535 -389.59472 0 152400 -389.59478 -389.59478 0.22949624 0.19461776 -0.056441659 0.55031261 -389.59478 0 152500 -389.59478 -389.59478 0.16135198 0.24795653 0.12092905 0.11517034 -389.59478 0 152600 -389.59478 -389.59478 0.13340702 0.13668836 0.14091034 0.12262238 -389.59478 0 152700 -389.59478 -389.59478 -0.0019415451 -0.008378883 0.011578179 -0.0090239311 -389.59478 0 152769 -389.59478 -389.59478 0.043405306 0.049195449 0.078349931 0.0026705385 -389.59478 0 Loop time of 0.544558 on 1 procs for 480 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 = -389.594595623 -389.594776462 -389.594776462 Force two-norm initial, final = 0.175089 0.000111665 Force max component initial, final = 0.159807 9.4312e-05 Final line search alpha, max atom move = 1 9.4312e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46387 | 0.46387 | 0.46387 | 0.0 | 85.18 Neigh | 0.016595 | 0.016595 | 0.016595 | 0.0 | 3.05 Comm | 0.015371 | 0.015371 | 0.015371 | 0.0 | 2.82 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.11 Other | | 0.04804 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152769 -389.57294 -389.57294 53.845109 18.397043 36.371658 106.76663 -389.57294 0 152800 -389.57307 -389.57307 13.365453 6.128113 21.338932 12.629314 -389.57307 0 152900 -389.57308 -389.57308 0.89104801 0.5679125 1.551905 0.55332653 -389.57308 0 153000 -389.57308 -389.57308 1.2758651 2.2818585 -0.33934496 1.8850816 -389.57308 0 153100 -389.57308 -389.57308 0.31317587 -0.071037445 0.67057318 0.33999187 -389.57308 0 153200 -389.57309 -389.57309 0.019729452 -0.015715393 -0.0015889382 0.076492687 -389.57309 0 153300 -389.57309 -389.57309 0.08689592 0.10586941 0.12456629 0.03025206 -389.57309 0 153400 -389.57309 -389.57309 -0.0017296324 -0.021672646 -0.0098877353 0.026371484 -389.57309 0 153500 -389.57309 -389.57309 0.066672329 0.07544198 0.061371344 0.063203663 -389.57309 0 153600 -389.57309 -389.57309 0.00014952734 0.0001752125 0.00015987286 0.00011349664 -389.57309 0 153700 -389.57309 -389.57309 7.9042572e-08 -1.0527419e-06 1.6661814e-06 -3.7631181e-07 -389.57309 0 153800 -389.57309 -389.57309 -1.156818e-09 2.0236769e-08 -3.0185376e-08 6.4781534e-09 -389.57309 0 153889 -389.57309 -389.57309 3.3922508e-09 5.3847476e-09 6.5762878e-09 -1.7842831e-09 -389.57309 0 Loop time of 1.24844 on 1 procs for 1120 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 = -389.572939512 -389.573085344 -389.573085344 Force two-norm initial, final = 0.141915 1.17041e-11 Force max component initial, final = 0.128517 7.91664e-12 Final line search alpha, max atom move = 1 7.91664e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0896 | 1.0896 | 1.0896 | 0.0 | 87.28 Neigh | 0.012085 | 0.012085 | 0.012085 | 0.0 | 0.97 Comm | 0.034539 | 0.034539 | 0.034539 | 0.0 | 2.77 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 0.10 Other | | 0.1107 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 153889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153889 -389.53778 -389.53778 99.819661 52.014939 48.587884 198.85616 -389.53778 0 153900 -389.5381 -389.5381 -43.79759 -66.141113 -65.963141 0.71148516 -389.5381 0 154000 -389.53822 -389.53822 -1.5810655 -0.32759883 -2.0613451 -2.3542527 -389.53822 0 154100 -389.53822 -389.53822 -1.984596 -3.3595541 -1.6236929 -0.97054114 -389.53822 0 154200 -389.53822 -389.53822 -1.3267493 -0.61702878 -1.2284203 -2.134799 -389.53822 0 154300 -389.53823 -389.53823 0.06692874 -0.16625238 -0.15321299 0.5202516 -389.53823 0 154400 -389.53823 -389.53823 -0.0088202726 0.038551092 -0.13087813 0.065866221 -389.53823 0 154500 -389.53823 -389.53823 3.7063881e-05 2.6843065e-05 -6.0395915e-05 0.00014474449 -389.53823 0 154600 -389.53823 -389.53823 -1.2505064e-05 1.4258751e-05 -4.0677247e-05 -1.1096694e-05 -389.53823 0 154700 -389.53823 -389.53823 6.8755361e-09 -1.0138061e-08 2.4449007e-08 6.3156624e-09 -389.53823 0 154707 -389.53823 -389.53823 -8.183544e-09 -2.297297e-08 -1.8158143e-08 1.6580481e-08 -389.53823 0 Loop time of 0.888598 on 1 procs for 818 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 = -389.537784605 -389.53822519 -389.53822519 Force two-norm initial, final = 0.260412 4.10607e-11 Force max component initial, final = 0.239384 2.76593e-11 Final line search alpha, max atom move = 1 2.76593e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75472 | 0.75472 | 0.75472 | 0.0 | 84.93 Neigh | 0.031945 | 0.031945 | 0.031945 | 0.0 | 3.59 Comm | 0.025097 | 0.025097 | 0.025097 | 0.0 | 2.82 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.09 Other | | 0.07585 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154707 -389.49489 -389.49489 134.43194 78.831176 52.803834 271.66082 -389.49489 0 154800 -389.49566 -389.49566 0.98126965 1.0106914 1.6107184 0.32239908 -389.49566 0 154900 -389.49566 -389.49566 -0.94093796 -0.8034022 -1.7170793 -0.30233243 -389.49566 0 155000 -389.49566 -389.49566 -1.245139 -1.2677921 0.27423001 -2.7418548 -389.49566 0 155100 -389.49567 -389.49567 -0.62010637 -0.042791521 0.98343957 -2.8009671 -389.49567 0 155200 -389.49567 -389.49567 -0.13216131 -0.14048589 -0.11741323 -0.13858481 -389.49567 0 155300 -389.49567 -389.49567 0.00095850593 0.0036817744 6.4369574e-05 -0.00087062617 -389.49567 0 155400 -389.49567 -389.49567 -7.0020462e-06 -4.6950462e-06 -8.0935358e-06 -8.2175567e-06 -389.49567 0 155491 -389.49567 -389.49567 -7.0364424e-10 1.2725656e-10 -6.3891567e-09 4.1509674e-09 -389.49567 0 Loop time of 0.916844 on 1 procs for 784 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 = -389.494886456 -389.495665261 -389.495665261 Force two-norm initial, final = 0.353542 1.30174e-11 Force max component initial, final = 0.327073 7.69473e-12 Final line search alpha, max atom move = 1 7.69473e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.784 | 0.784 | 0.784 | 0.0 | 85.51 Neigh | 0.033622 | 0.033622 | 0.033622 | 0.0 | 3.67 Comm | 0.024559 | 0.024559 | 0.024559 | 0.0 | 2.68 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.09 Other | | 0.0737 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155491 -389.44977 -389.44977 156.70517 96.914021 51.293051 321.90845 -389.44977 0 155500 -389.45034 -389.45034 1.9074814 18.997228 39.031184 -52.305967 -389.45034 0 155600 -389.45082 -389.45082 -1.3243417 0.8741566 -0.29763518 -4.5495466 -389.45082 0 155700 -389.45083 -389.45083 -0.38408175 -0.66196797 -0.17013658 -0.32014069 -389.45083 0 155800 -389.45083 -389.45083 -0.95648216 -1.4548122 -0.35984158 -1.0547927 -389.45083 0 155900 -389.45083 -389.45083 0.23448964 0.47950639 -0.19029487 0.41425741 -389.45083 0 156000 -389.45083 -389.45083 0.0014229503 0.010981739 0.0047647368 -0.011477624 -389.45083 0 156100 -389.45083 -389.45083 -0.00011459002 -0.00014162068 -4.0307896e-05 -0.00016184149 -389.45083 0 156200 -389.45083 -389.45083 -1.9311191e-08 1.1519162e-06 2.9187623e-07 -1.501726e-06 -389.45083 0 156300 -389.45083 -389.45083 -3.3502597e-09 -3.3993695e-09 -4.4920126e-09 -2.1593969e-09 -389.45083 0 156400 -389.45083 -389.45083 -3.0204461e-08 -2.6941113e-08 -3.049184e-08 -3.318043e-08 -389.45083 0 156434 -389.45083 -389.45083 -2.7103159e-09 -2.3614806e-09 -1.0147088e-09 -4.7547584e-09 -389.45083 0 Loop time of 1.19746 on 1 procs for 943 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 = -389.449772127 -389.450828321 -389.450828321 Force two-norm initial, final = 0.416727 7.48933e-12 Force max component initial, final = 0.387646 5.72501e-12 Final line search alpha, max atom move = 1 5.72501e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 86.52 Neigh | 0.033355 | 0.033355 | 0.033355 | 0.0 | 2.79 Comm | 0.030772 | 0.030772 | 0.030772 | 0.0 | 2.57 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.09 Other | | 0.09598 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 156434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156434 -389.4073 -389.4073 167.04494 105.17288 46.895099 349.06685 -389.4073 0 156500 -389.40843 -389.40843 10.702033 1.9779719 18.181068 11.94706 -389.40843 0 156600 -389.40846 -389.40846 2.4090602 0.012192724 5.8623015 1.3526864 -389.40846 0 156700 -389.40847 -389.40847 4.2938481 3.9496099 -0.35541948 9.2873539 -389.40847 0 156800 -389.40848 -389.40848 0.70653331 1.3194942 5.2208856 -4.4207799 -389.40848 0 156900 -389.4085 -389.4085 0.27777302 0.7406609 0.10982015 -0.017161999 -389.4085 0 157000 -389.4085 -389.4085 0.2312246 0.025446638 0.67827295 -0.01004579 -389.4085 0 157100 -389.4085 -389.4085 0.020345601 -0.00054093544 0.026496965 0.035080773 -389.4085 0 157200 -389.4085 -389.4085 -0.021488335 -0.022398709 0.027166286 -0.06923258 -389.4085 0 157300 -389.4085 -389.4085 -9.3908452e-06 -8.9627404e-06 -5.2449131e-06 -1.3964882e-05 -389.4085 0 157400 -389.4085 -389.4085 -1.5943625e-06 -1.578284e-06 -1.7304127e-06 -1.4743909e-06 -389.4085 0 157437 -389.4085 -389.4085 7.2375916e-09 6.4266961e-08 -2.5994844e-08 -1.6559342e-08 -389.4085 0 Loop time of 1.79664 on 1 procs for 1003 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 = -389.407304401 -389.408499424 -389.408499424 Force two-norm initial, final = 0.449321 3.06911e-10 Force max component initial, final = 0.420451 7.74265e-11 Final line search alpha, max atom move = 1 7.74265e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4896 | 1.4896 | 1.4896 | 0.0 | 82.91 Neigh | 0.10078 | 0.10078 | 0.10078 | 0.0 | 5.61 Comm | 0.034145 | 0.034145 | 0.034145 | 0.0 | 1.90 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.06 Other | | 0.1708 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157437 -389.37123 -389.37123 164.56684 101.0819 40.893544 351.72509 -389.37123 0 157500 -389.37228 -389.37228 -7.2974582 -4.3063883 -16.16727 -1.4187167 -389.37228 0 157600 -389.37237 -389.37237 0.99318133 -1.3050519 1.3739442 2.9106517 -389.37237 0 157700 -389.37237 -389.37237 0.12621395 0.062337862 0.10647595 0.20982804 -389.37237 0 157800 -389.37237 -389.37237 5.1800035e-05 -0.013234193 -0.0091633839 0.022552977 -389.37237 0 157900 -389.37237 -389.37237 0.00041674253 0.00059101087 0.00020847833 0.00045073839 -389.37237 0 157930 -389.37237 -389.37237 0.00021417121 0.00031083864 -4.7616739e-05 0.00037929175 -389.37237 0 Loop time of 0.736749 on 1 procs for 493 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 = -389.371227852 -389.372372716 -389.372372716 Force two-norm initial, final = 0.449035 9.8864e-07 Force max component initial, final = 0.423766 4.56911e-07 Final line search alpha, max atom move = 1 4.56911e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57894 | 0.57894 | 0.57894 | 0.0 | 78.58 Neigh | 0.065495 | 0.065495 | 0.065495 | 0.0 | 8.89 Comm | 0.038453 | 0.038453 | 0.038453 | 0.0 | 5.22 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.08 Other | | 0.05309 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 157930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157930 -389.34385 -389.34385 148.73982 82.461631 34.070027 329.68782 -389.34385 0 158000 -389.34469 -389.34469 -12.928273 -1.9082761 27.483431 -64.359973 -389.34469 0 158100 -389.34476 -389.34476 -3.3342054 -1.7284333 -3.1512263 -5.1229567 -389.34476 0 158200 -389.34476 -389.34476 -1.9839356 -2.149291 0.19711626 -3.9996319 -389.34476 0 158300 -389.34476 -389.34476 -0.33641064 0.61955287 -1.6026576 -0.02612723 -389.34476 0 158400 -389.34476 -389.34476 -0.022086455 -0.44987582 0.12032754 0.26328892 -389.34476 0 158500 -389.34476 -389.34476 -0.084064029 -0.30340476 -0.0075485296 0.058761206 -389.34476 0 158600 -389.34476 -389.34476 0.24893174 0.16386542 0.2705406 0.31238922 -389.34476 0 158700 -389.34476 -389.34476 0.066943238 0.063881151 0.076948145 0.06000042 -389.34476 0 158800 -389.34476 -389.34476 -0.0020561634 -0.0018960689 -0.0025568082 -0.001715613 -389.34476 0 158900 -389.34476 -389.34476 -1.4102101e-05 -1.552846e-05 -1.0548321e-05 -1.6229521e-05 -389.34476 0 159000 -389.34476 -389.34476 4.6647759e-06 4.6892745e-06 4.7926851e-06 4.512368e-06 -389.34476 0 159073 -389.34476 -389.34476 -1.2748493e-08 -3.7369362e-08 -8.6703048e-09 7.7941881e-09 -389.34476 0 Loop time of 1.37047 on 1 procs for 1143 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343845352 -389.344762927 -389.344762927 Force two-norm initial, final = 0.415431 4.74048e-11 Force max component initial, final = 0.397324 4.50454e-11 Final line search alpha, max atom move = 1 4.50454e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1582 | 1.1582 | 1.1582 | 0.0 | 84.51 Neigh | 0.047139 | 0.047139 | 0.047139 | 0.0 | 3.44 Comm | 0.039408 | 0.039408 | 0.039408 | 0.0 | 2.88 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 0.10 Other | | 0.1242 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159073 -389.32611 -389.32611 124.72233 54.384752 29.838137 289.9441 -389.32611 0 159100 -389.32659 -389.32659 -1.3139114 -2.1688013 2.1124319 -3.8853649 -389.32659 0 159200 -389.32673 -389.32673 -0.7743618 -1.3996482 -0.0630395 -0.86039771 -389.32673 0 159300 -389.32673 -389.32673 -0.045851769 0.31863793 -0.39381012 -0.062383121 -389.32673 0 159400 -389.32673 -389.32673 -0.061853622 -0.1719014 0.069806842 -0.083466308 -389.32673 0 159500 -389.32673 -389.32673 -0.0026935649 -0.003178829 -0.0049382526 3.638713e-05 -389.32673 0 159578 -389.32673 -389.32673 4.2765041e-06 -0.00011069084 4.9042104e-06 0.00011861614 -389.32673 0 Loop time of 0.6298 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 = -389.326113406 -389.326729882 -389.326729882 Force two-norm initial, final = 0.3597 1.96749e-07 Force max component initial, final = 0.349516 1.42966e-07 Final line search alpha, max atom move = 1 1.42966e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52068 | 0.52068 | 0.52068 | 0.0 | 82.67 Neigh | 0.034837 | 0.034837 | 0.034837 | 0.0 | 5.53 Comm | 0.018477 | 0.018477 | 0.018477 | 0.0 | 2.93 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.09 Other | | 0.05511 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 159578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159578 -389.31808 -389.31808 95.777262 20.925904 28.616748 237.78913 -389.31808 0 159600 -389.31836 -389.31836 -2.3240772 1.1102738 -11.804335 3.7218296 -389.31836 0 159700 -389.31843 -389.31843 -1.4978368 -2.2781328 -1.7160432 -0.49933443 -389.31843 0 159800 -389.31843 -389.31843 -0.5942113 -0.85464148 -0.37546342 -0.55252901 -389.31843 0 159900 -389.31843 -389.31843 -0.30316808 0.1666061 -0.90903468 -0.16707565 -389.31843 0 160000 -389.31843 -389.31843 0.0075936042 0.019035842 -0.04944228 0.05318725 -389.31843 0 160100 -389.31843 -389.31843 0.1683253 0.13626527 0.12879677 0.23991384 -389.31843 0 160200 -389.31843 -389.31843 0.0010517612 0.011017093 -0.014913769 0.0070519595 -389.31843 0 160300 -389.31843 -389.31843 0.00038028166 0.00049373824 0.018000413 -0.017353307 -389.31843 0 160400 -389.31843 -389.31843 1.4108684e-06 5.1903772e-07 4.3388849e-07 3.2796791e-06 -389.31843 0 160500 -389.31843 -389.31843 -1.2275572e-07 -1.6174622e-07 -1.7765448e-07 -2.8866458e-08 -389.31843 0 160522 -389.31843 -389.31843 1.3309191e-08 1.1852197e-08 1.3118588e-08 1.495679e-08 -389.31843 0 Loop time of 1.12056 on 1 procs for 944 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 = -389.318084717 -389.318429339 -389.318429339 Force two-norm initial, final = 0.291137 2.92881e-11 Force max component initial, final = 0.286707 1.80313e-11 Final line search alpha, max atom move = 1 1.80313e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96722 | 0.96722 | 0.96722 | 0.0 | 86.32 Neigh | 0.016864 | 0.016864 | 0.016864 | 0.0 | 1.50 Comm | 0.031273 | 0.031273 | 0.031273 | 0.0 | 2.79 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.10 Other | | 0.1039 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 160522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160522 -389.3192 -389.3192 64.184509 -14.60377 28.896654 178.26064 -389.3192 0 160600 -389.31936 -389.31936 -0.64507959 -1.3826068 -0.33406376 -0.21856822 -389.31936 0 160700 -389.31937 -389.31937 -0.92493337 -0.98426987 -1.1594173 -0.63111297 -389.31937 0 160800 -389.31937 -389.31937 0.12511297 0.12586614 0.15929872 0.090174047 -389.31937 0 160900 -389.31937 -389.31937 0.00016877032 -0.0013740925 0.0016827567 0.00019764675 -389.31937 0 160950 -389.31937 -389.31937 -1.7683082e-06 -4.0089182e-05 -3.4060126e-05 6.8844383e-05 -389.31937 0 Loop time of 0.50716 on 1 procs for 428 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 = -389.319195462 -389.319369488 -389.319369488 Force two-norm initial, final = 0.21998 1.07337e-07 Force max component initial, final = 0.214967 8.30109e-08 Final line search alpha, max atom move = 1 8.30109e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42093 | 0.42093 | 0.42093 | 0.0 | 83.00 Neigh | 0.026451 | 0.026451 | 0.026451 | 0.0 | 5.22 Comm | 0.014848 | 0.014848 | 0.014848 | 0.0 | 2.93 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.10 Other | | 0.04436 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 160950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160950 -389.32843 -389.32843 32.889076 -47.715676 29.499281 116.88362 -389.32843 0 161000 -389.32854 -389.32854 -1.6656392 -0.75665832 -2.7810849 -1.4591744 -389.32854 0 161100 -389.32855 -389.32855 -0.24187355 -0.25554982 -0.27173935 -0.19833149 -389.32855 0 161200 -389.32855 -389.32855 -0.064288128 -0.12760711 0.054052311 -0.11930959 -389.32855 0 161300 -389.32855 -389.32855 -0.11027097 -0.13091308 -0.20963214 0.0097323206 -389.32855 0 161400 -389.32855 -389.32855 4.4672621e-05 -4.8353399e-06 0.0006841815 -0.0005453283 -389.32855 0 161500 -389.32855 -389.32855 1.6038506e-05 -0.00032445781 0.0002123857 0.00016018763 -389.32855 0 161600 -389.32855 -389.32855 2.0236276e-08 3.6016614e-07 -2.1681785e-07 -8.2639459e-08 -389.32855 0 161700 -389.32855 -389.32855 3.4046844e-08 -9.2173148e-08 6.2172905e-08 1.3214077e-07 -389.32855 0 Loop time of 1.19058 on 1 procs for 750 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 = -389.32842911 -389.328552532 -389.328552532 Force two-norm initial, final = 0.160328 2.10403e-10 Force max component initial, final = 0.140966 1.59351e-10 Final line search alpha, max atom move = 1 1.59351e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0618 | 1.0618 | 1.0618 | 0.0 | 89.18 Neigh | 0.0059938 | 0.0059938 | 0.0059938 | 0.0 | 0.50 Comm | 0.021981 | 0.021981 | 0.021981 | 0.0 | 1.85 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.07 Other | | 0.09979 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 161700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161700 -389.34428 -389.34428 5.4155819 -73.27669 30.438247 59.085189 -389.34428 0 161800 -389.34444 -389.34444 -0.19040693 -0.31933364 -0.047586027 -0.20430112 -389.34444 0 161900 -389.34444 -389.34444 -0.02655233 -0.050144254 0.041935828 -0.071448563 -389.34444 0 162000 -389.34444 -389.34444 -0.0042586232 -0.0022920004 -0.011674247 0.0011903777 -389.34444 0 162100 -389.34444 -389.34444 -0.0041072805 -0.0044750183 -0.0042179792 -0.0036288439 -389.34444 0 162200 -389.34444 -389.34444 -1.5683593e-07 -2.0438688e-06 -1.2001462e-07 1.6933756e-06 -389.34444 0 162300 -389.34444 -389.34444 -3.0374361e-08 -2.2606351e-08 -3.6720269e-08 -3.1796464e-08 -389.34444 0 162400 -389.34444 -389.34444 -6.7091108e-09 -1.6269954e-08 4.2482858e-09 -8.1056636e-09 -389.34444 0 162430 -389.34444 -389.34444 -7.7431907e-09 -5.8109707e-09 4.2836457e-10 -1.7846966e-08 -389.34444 0 Loop time of 1.04208 on 1 procs for 730 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 = -389.344281252 -389.34443767 -389.34443767 Force two-norm initial, final = 0.127853 2.27318e-11 Force max component initial, final = 0.0883787 2.15234e-11 Final line search alpha, max atom move = 1 2.15234e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87874 | 0.87874 | 0.87874 | 0.0 | 84.33 Neigh | 0.0045173 | 0.0045173 | 0.0045173 | 0.0 | 0.43 Comm | 0.051909 | 0.051909 | 0.051909 | 0.0 | 4.98 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.07 Other | | 0.106 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 162430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162430 -389.36462 -389.36462 -16.701976 -89.614318 30.803678 8.7047124 -389.36462 0 162500 -389.36483 -389.36483 -0.0026492211 0.43998863 -0.11257247 -0.33536382 -389.36483 0 162600 -389.36483 -389.36483 0.071404853 0.10224426 0.055933745 0.056036556 -389.36483 0 162700 -389.36483 -389.36483 0.023263675 0.019565381 0.033439886 0.016785759 -389.36483 0 162800 -389.36483 -389.36483 1.4902047e-06 -0.00033512993 -0.00033198787 0.00067158841 -389.36483 0 162900 -389.36483 -389.36483 -1.1233374e-06 -1.8363086e-06 -5.2317373e-07 -1.01053e-06 -389.36483 0 163000 -389.36483 -389.36483 2.4825733e-08 7.2687845e-09 1.5583357e-08 5.1625059e-08 -389.36483 0 163018 -389.36483 -389.36483 -6.2743871e-09 -2.0861056e-08 -1.7439042e-08 1.9476937e-08 -389.36483 0 Loop time of 0.713672 on 1 procs for 588 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 = -389.364618499 -389.364828662 -389.364828662 Force two-norm initial, final = 0.126061 4.08266e-11 Force max component initial, final = 0.108083 2.51631e-11 Final line search alpha, max atom move = 1 2.51631e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62048 | 0.62048 | 0.62048 | 0.0 | 86.94 Neigh | 0.0083401 | 0.0083401 | 0.0083401 | 0.0 | 1.17 Comm | 0.019181 | 0.019181 | 0.019181 | 0.0 | 2.69 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.10 Other | | 0.06481 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 163018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163018 -389.38658 -389.38658 -32.464198 -96.501664 30.240826 -31.131755 -389.38658 0 163100 -389.38681 -389.38681 -0.018077601 -0.019999776 -0.016816083 -0.017416945 -389.38681 0 163200 -389.38681 -389.38681 0.0024293411 0.0019553908 0.0008687664 0.0044638659 -389.38681 0 163300 -389.38681 -389.38681 -0.0010072493 -0.00093591561 -0.0011198211 -0.00096601112 -389.38681 0 163306 -389.38681 -389.38681 -0.00090893888 -0.00070939422 -0.00098656645 -0.001030856 -389.38681 0 Loop time of 0.343799 on 1 procs for 288 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 = -389.386578753 -389.3868096 -389.3868096 Force two-norm initial, final = 0.137866 1.9475e-06 Force max component initial, final = 0.116385 1.24321e-06 Final line search alpha, max atom move = 1 1.24321e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29651 | 0.29651 | 0.29651 | 0.0 | 86.25 Neigh | 0.005466 | 0.005466 | 0.005466 | 0.0 | 1.59 Comm | 0.0097232 | 0.0097232 | 0.0097232 | 0.0 | 2.83 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.10 Other | | 0.03169 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163306 -389.40665 -389.40665 -38.548931 -91.298937 30.197408 -54.545264 -389.40665 0 163400 -389.40683 -389.40683 0.17890056 0.4870709 0.16979166 -0.12016088 -389.40683 0 163500 -389.40683 -389.40683 0.10055433 0.091441611 0.15118383 0.059037553 -389.40683 0 163600 -389.40683 -389.40683 0.047801831 0.00066650346 0.085225013 0.057513976 -389.40683 0 163700 -389.40683 -389.40683 -0.0013163744 -0.00065512707 0.0012147741 -0.0045087701 -389.40683 0 163800 -389.40683 -389.40683 -0.00011822946 -0.00019523238 -0.00057075027 0.00041129428 -389.40683 0 163900 -389.40683 -389.40683 1.0637248e-07 -2.4469244e-07 -4.455721e-07 1.009382e-06 -389.40683 0 164000 -389.40683 -389.40683 3.9364602e-08 5.6417832e-08 1.686382e-08 4.4812154e-08 -389.40683 0 164011 -389.40683 -389.40683 -7.7510002e-09 -8.1120342e-09 -1.4043697e-09 -1.3736597e-08 -389.40683 0 Loop time of 0.98355 on 1 procs for 705 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 = -389.40664511 -389.406834853 -389.406834853 Force two-norm initial, final = 0.140691 2.34861e-11 Force max component initial, final = 0.110104 1.65656e-11 Final line search alpha, max atom move = 1 1.65656e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84191 | 0.84191 | 0.84191 | 0.0 | 85.60 Neigh | 0.009191 | 0.009191 | 0.009191 | 0.0 | 0.93 Comm | 0.022942 | 0.022942 | 0.022942 | 0.0 | 2.33 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.09 Other | | 0.1085 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164011 -389.42089 -389.42089 -32.774993 -73.677769 33.666105 -58.313314 -389.42089 0 164100 -389.42099 -389.42099 -3.4561828 -4.6779691 -2.7819029 -2.9086763 -389.42099 0 164200 -389.42099 -389.42099 0.1416983 -0.095621926 0.1144561 0.40626072 -389.42099 0 164300 -389.42099 -389.42099 0.024172982 0.030663878 0.072471794 -0.030616728 -389.42099 0 164400 -389.42099 -389.42099 -0.00047863713 -0.0049917714 0.0097417576 -0.0061858976 -389.42099 0 164500 -389.42099 -389.42099 -1.9643975e-06 6.6347907e-06 -5.5720937e-06 -6.9558894e-06 -389.42099 0 164600 -389.42099 -389.42099 -9.2666163e-07 -1.1013615e-06 -6.9016977e-07 -9.8845363e-07 -389.42099 0 164689 -389.42099 -389.42099 1.0801357e-08 -1.3071144e-08 2.4975611e-08 2.0499605e-08 -389.42099 0 Loop time of 0.800158 on 1 procs for 678 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 = -389.420889497 -389.420989579 -389.420989579 Force two-norm initial, final = 0.12405 4.27661e-11 Force max component initial, final = 0.088847 3.01134e-11 Final line search alpha, max atom move = 1 3.01134e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69465 | 0.69465 | 0.69465 | 0.0 | 86.81 Neigh | 0.010604 | 0.010604 | 0.010604 | 0.0 | 1.33 Comm | 0.021816 | 0.021816 | 0.021816 | 0.0 | 2.73 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.10 Other | | 0.07219 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 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 : 164689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164689 -389.42534 -389.42534 -16.145563 -48.045147 41.820145 -42.211686 -389.42534 0 164700 -389.42535 -389.42535 10.702423 -7.7992621 14.107884 25.798648 -389.42535 0 164800 -389.42536 -389.42536 -0.14734533 0.13452437 -0.48058717 -0.095973174 -389.42536 0 164900 -389.42536 -389.42536 0.00076710778 0.00079005306 0.00075009204 0.00076117824 -389.42536 0 165000 -389.42536 -389.42536 0.0001427347 -2.5503397e-05 0.0001943643 0.00025934321 -389.42536 0 165100 -389.42536 -389.42536 7.7749509e-08 3.6348328e-06 -3.2511174e-06 -1.5046684e-07 -389.42536 0 165200 -389.42536 -389.42536 -5.4038301e-08 -4.5361634e-08 -3.2157584e-08 -8.4595685e-08 -389.42536 0 165260 -389.42536 -389.42536 3.0703699e-09 5.2218204e-10 4.2605337e-09 4.4283939e-09 -389.42536 0 Loop time of 0.737168 on 1 procs for 571 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 = -389.425337056 -389.425356603 -389.425356603 Force two-norm initial, final = 0.0925285 8.09982e-12 Force max component initial, final = 0.0579337 5.33995e-12 Final line search alpha, max atom move = 1 5.33995e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64363 | 0.64363 | 0.64363 | 0.0 | 87.31 Neigh | 0.008146 | 0.008146 | 0.008146 | 0.0 | 1.11 Comm | 0.018375 | 0.018375 | 0.018375 | 0.0 | 2.49 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.09 Other | | 0.06615 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 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 : 165260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165260 -389.41649 -389.41649 8.8523936 -20.845203 54.6247 -7.2223161 -389.41649 0 165300 -389.41652 -389.41652 0.075103471 0.26863702 -0.034544732 -0.0087818738 -389.41652 0 165400 -389.41652 -389.41652 0.016900063 0.017945388 0.011343874 0.021410925 -389.41652 0 165500 -389.41652 -389.41652 0.0013950692 0.0031126127 0.0023919007 -0.0013193057 -389.41652 0 165550 -389.41652 -389.41652 0.0020790775 0.0017531224 0.0025668273 0.0019172828 -389.41652 0 Loop time of 0.340537 on 1 procs for 290 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416487917 -389.416523235 -389.416523235 Force two-norm initial, final = 0.0741904 5.18862e-06 Force max component initial, final = 0.0658656 3.09483e-06 Final line search alpha, max atom move = 1 3.09483e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29644 | 0.29644 | 0.29644 | 0.0 | 87.05 Neigh | 0.00319 | 0.00319 | 0.00319 | 0.0 | 0.94 Comm | 0.0093279 | 0.0093279 | 0.0093279 | 0.0 | 2.74 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.09 Other | | 0.03118 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 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 : 165550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165550 -389.39188 -389.39188 39.217021 0.62376536 71.744726 45.282571 -389.39188 0 165600 -389.39213 -389.39213 1.0698094 1.3152489 0.91196825 0.98221095 -389.39213 0 165700 -389.39213 -389.39213 -0.18343672 -0.17620082 -0.073692119 -0.30041723 -389.39213 0 165800 -389.39213 -389.39213 -0.032280936 -0.042121184 -0.20041094 0.14568932 -389.39213 0 165900 -389.39213 -389.39213 0.012216181 -0.016208159 0.014301886 0.038554816 -389.39213 0 165929 -389.39213 -389.39213 0.001142952 0.0090087385 -0.017454389 0.011874506 -389.39213 0 Loop time of 0.438368 on 1 procs for 379 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 = -389.391876384 -389.392128813 -389.392128813 Force two-norm initial, final = 0.116007 3.19846e-05 Force max component initial, final = 0.08651 2.1046e-05 Final line search alpha, max atom move = 1 2.1046e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3824 | 0.3824 | 0.3824 | 0.0 | 87.23 Neigh | 0.003123 | 0.003123 | 0.003123 | 0.0 | 0.71 Comm | 0.011944 | 0.011944 | 0.011944 | 0.0 | 2.72 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.09 Other | | 0.04039 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 165929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165929 -389.35061 -389.35061 74.08227 14.97581 92.290753 114.98025 -389.35061 0 166000 -389.35139 -389.35139 -3.5249836 2.3131943 -8.2568434 -4.6313019 -389.35139 0 166100 -389.3514 -389.3514 -0.42673879 -0.5786396 -0.52789974 -0.17367704 -389.3514 0 166200 -389.3514 -389.3514 -0.034793942 -0.22291179 0.047995739 0.070534229 -389.3514 0 166300 -389.3514 -389.3514 -0.0013256827 -0.0027138427 -0.0019694123 0.00070620675 -389.3514 0 166400 -389.3514 -389.3514 8.0273965e-05 0.00039530683 -0.00042348176 0.00026899682 -389.3514 0 166500 -389.3514 -389.3514 1.2098993e-05 1.621057e-05 1.1987072e-05 8.0993367e-06 -389.3514 0 166505 -389.3514 -389.3514 -6.6591075e-06 -7.5224631e-06 -5.9005434e-06 -6.5543161e-06 -389.3514 0 Loop time of 0.659528 on 1 procs for 576 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350608579 -389.351400249 -389.351400249 Force two-norm initial, final = 0.20081 1.54288e-08 Force max component initial, final = 0.138654 9.0735e-09 Final line search alpha, max atom move = 1 9.0735e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57506 | 0.57506 | 0.57506 | 0.0 | 87.19 Neigh | 0.0050731 | 0.0050731 | 0.0050731 | 0.0 | 0.77 Comm | 0.018161 | 0.018161 | 0.018161 | 0.0 | 2.75 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.10 Other | | 0.06047 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 166505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166505 -389.2939 -389.2939 118.56546 37.284883 114.98948 203.42201 -389.2939 0 166600 -389.2957 -389.2957 2.6983478 -1.670986 -3.5545806 13.32061 -389.2957 0 166700 -389.29571 -389.29571 1.4358235 2.9321482 0.81386827 0.56145395 -389.29571 0 166800 -389.29571 -389.29571 0.071682789 0.07412286 0.059440284 0.081485223 -389.29571 0 166900 -389.29571 -389.29571 0.0018050509 0.0021389183 0.0085790819 -0.0053028475 -389.29571 0 167000 -389.29571 -389.29571 8.9321309e-05 0.00064318828 4.9026441e-05 -0.0004242508 -389.29571 0 167100 -389.29571 -389.29571 -2.2305363e-07 4.6577543e-06 -5.3330543e-07 -4.7936098e-06 -389.29571 0 167200 -389.29571 -389.29571 1.4688458e-07 -1.4553751e-07 2.4835059e-07 3.3784066e-07 -389.29571 0 167300 -389.29571 -389.29571 -2.6008714e-08 -3.8389202e-08 -2.4237287e-08 -1.5399652e-08 -389.29571 0 167368 -389.29571 -389.29571 3.6410883e-09 3.8219571e-09 4.0976657e-09 3.003642e-09 -389.29571 0 Loop time of 1.07309 on 1 procs for 863 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 = -389.293902178 -389.295708433 -389.295708433 Force two-norm initial, final = 0.313914 9.29193e-12 Force max component initial, final = 0.24534 4.94253e-12 Final line search alpha, max atom move = 1 4.94253e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91735 | 0.91735 | 0.91735 | 0.0 | 85.49 Neigh | 0.031572 | 0.031572 | 0.031572 | 0.0 | 2.94 Comm | 0.029357 | 0.029357 | 0.029357 | 0.0 | 2.74 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.09 Other | | 0.09362 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167368 -389.22564 -389.22564 173.94729 78.222454 137.56545 306.05396 -389.22564 0 167400 -389.22876 -389.22876 -5.4640462 15.056565 -15.477661 -15.971043 -389.22876 0 167500 -389.22906 -389.22906 0.57797027 0.41063866 1.5882946 -0.26502241 -389.22906 0 167600 -389.22908 -389.22908 -0.28393903 0.024747703 0.58307545 -1.4596402 -389.22908 0 167700 -389.22908 -389.22908 0.01138242 0.026616406 -0.043254777 0.050785631 -389.22908 0 167800 -389.22908 -389.22908 0.00033152785 -8.1004369e-05 -0.00058544477 0.0016610327 -389.22908 0 167900 -389.22908 -389.22908 0.00014000269 0.00014700663 0.00013354797 0.00013945347 -389.22908 0 168000 -389.22908 -389.22908 1.066496e-06 2.4126347e-06 8.2866716e-06 -7.4998183e-06 -389.22908 0 168100 -389.22908 -389.22908 6.6452559e-07 7.5914998e-07 4.9594386e-07 7.3848292e-07 -389.22908 0 168168 -389.22908 -389.22908 4.1456735e-08 1.4179102e-08 6.7133903e-08 4.30572e-08 -389.22908 0 Loop time of 1.00044 on 1 procs for 800 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 = -389.225638888 -389.229075231 -389.229075231 Force two-norm initial, final = 0.449003 9.80023e-11 Force max component initial, final = 0.369212 8.10051e-11 Final line search alpha, max atom move = 1 8.10051e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83421 | 0.83421 | 0.83421 | 0.0 | 83.38 Neigh | 0.049286 | 0.049286 | 0.049286 | 0.0 | 4.93 Comm | 0.028856 | 0.028856 | 0.028856 | 0.0 | 2.88 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.10 Other | | 0.08693 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168168 -389.15265 -389.15265 234.80636 134.41127 156.75239 413.2554 -389.15265 0 168200 -389.15772 -389.15772 -6.0957737 -8.8359702 -10.332146 0.88079469 -389.15772 0 168300 -389.15832 -389.15832 1.3941689 4.0723477 -1.0076097 1.1177687 -389.15832 0 168400 -389.15833 -389.15833 -1.1109391 -0.1528747 -1.2707023 -1.9092404 -389.15833 0 168500 -389.15833 -389.15833 -1.7565806 -1.4102413 -2.4411027 -1.4183977 -389.15833 0 168600 -389.15833 -389.15833 -0.10508982 0.01693228 -0.020421183 -0.31178056 -389.15833 0 168700 -389.15833 -389.15833 -0.055878552 -0.021614795 -0.070780922 -0.07523994 -389.15833 0 168800 -389.15833 -389.15833 -0.084127599 -0.1179061 -0.047035266 -0.08744143 -389.15833 0 168900 -389.15833 -389.15833 0.0097574746 0.0090126673 0.0093934604 0.010866296 -389.15833 0 169000 -389.15833 -389.15833 2.5795784e-08 -3.9033975e-07 -3.0848058e-07 7.7620768e-07 -389.15833 0 169100 -389.15833 -389.15833 -5.232054e-08 -5.5003064e-08 -2.7657859e-08 -7.4300697e-08 -389.15833 0 169156 -389.15833 -389.15833 -7.5932755e-10 -7.5164485e-10 -3.9831097e-10 -1.1280268e-09 -389.15833 0 Loop time of 1.2149 on 1 procs for 988 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 = -389.152645303 -389.158332305 -389.158332305 Force two-norm initial, final = 0.593923 3.00981e-12 Force max component initial, final = 0.498726 1.36132e-12 Final line search alpha, max atom move = 1 1.36132e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0266 | 1.0266 | 1.0266 | 0.0 | 84.50 Neigh | 0.0464 | 0.0464 | 0.0464 | 0.0 | 3.82 Comm | 0.034255 | 0.034255 | 0.034255 | 0.0 | 2.82 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.10 Other | | 0.1063 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 89 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 : 169156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169156 -389.08414 -389.08414 293.88647 200.52336 168.68022 512.45584 -389.08414 0 169200 -389.09168 -389.09168 -98.946959 -227.59832 -64.735325 -4.5072343 -389.09168 0 169300 -389.09239 -389.09239 -10.001885 -10.148102 -2.6906337 -17.166921 -389.09239 0 169400 -389.0924 -389.0924 1.783871 2.2449645 1.9887605 1.117888 -389.0924 0 169500 -389.0924 -389.0924 -0.40383067 -0.62877353 -0.36775191 -0.21496657 -389.0924 0 169600 -389.0924 -389.0924 -1.8474438e-05 2.3598988e-05 -0.00019763259 0.00011861029 -389.0924 0 169700 -389.0924 -389.0924 -7.4247661e-06 -2.5012908e-06 -1.2570502e-06 -1.8515957e-05 -389.0924 0 169789 -389.0924 -389.0924 4.1704239e-08 4.7039619e-08 5.9666749e-08 1.8406351e-08 -389.0924 0 Loop time of 0.78954 on 1 procs for 633 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.084135222 -389.09240211 -389.09240211 Force two-norm initial, final = 0.732196 1.35495e-10 Force max component initial, final = 0.618781 7.20899e-11 Final line search alpha, max atom move = 1 7.20899e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64856 | 0.64856 | 0.64856 | 0.0 | 82.14 Neigh | 0.048356 | 0.048356 | 0.048356 | 0.0 | 6.12 Comm | 0.023234 | 0.023234 | 0.023234 | 0.0 | 2.94 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.09 Other | | 0.0685 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 89 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 : 169789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169789 -389.02991 -389.02991 341.71392 267.74144 169.62357 587.77676 -389.02991 0 169800 -389.03719 -389.03719 -61.196542 -47.788053 -82.048599 -53.752973 -389.03719 0 169900 -389.04015 -389.04015 1.5375085 -45.816341 58.63009 -8.2012238 -389.04015 0 170000 -389.0403 -389.0403 -3.8509266 -6.7250982 -1.6046278 -3.2230538 -389.0403 0 170100 -389.0403 -389.0403 -0.035645509 0.52071309 -0.36901214 -0.25863748 -389.0403 0 170200 -389.0403 -389.0403 -0.00011003943 0.00070595086 -0.00052760242 -0.00050846672 -389.0403 0 170300 -389.0403 -389.0403 -9.0925041e-06 -9.1525202e-06 -9.5942295e-06 -8.5307626e-06 -389.0403 0 170400 -389.0403 -389.0403 -1.8568452e-08 -5.6722022e-09 -8.1979826e-09 -4.183517e-08 -389.0403 0 170467 -389.0403 -389.0403 -1.4999626e-09 2.0843242e-09 -1.6053423e-09 -4.9788697e-09 -389.0403 0 Loop time of 1.00332 on 1 procs for 678 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 = -389.029907898 -389.04030406 -389.04030406 Force two-norm initial, final = 0.842323 1.30837e-11 Force max component initial, final = 0.710243 6.01629e-12 Final line search alpha, max atom move = 1 6.01629e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82063 | 0.82063 | 0.82063 | 0.0 | 81.79 Neigh | 0.091801 | 0.091801 | 0.091801 | 0.0 | 9.15 Comm | 0.021914 | 0.021914 | 0.021914 | 0.0 | 2.18 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.07 Other | | 0.06813 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 170467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170467 -388.99708 -388.99708 367.30807 322.37219 157.51651 622.03551 -388.99708 0 170500 -389.00673 -389.00673 110.07279 55.433708 218.22377 56.560897 -389.00673 0 170600 -389.008 -389.008 -13.161318 -14.490797 -9.004214 -15.988943 -389.008 0 170700 -389.00801 -389.00801 -2.9779268 -4.2037958 -3.1872305 -1.542754 -389.00801 0 170800 -389.00802 -389.00802 -2.0857028 -1.9607799 -1.33784 -2.9584887 -389.00802 0 170900 -389.00802 -389.00802 0.10654001 0.11295472 0.099669774 0.10699553 -389.00802 0 171000 -389.00802 -389.00802 0.051060188 0.039438674 0.05386744 0.059874449 -389.00802 0 171100 -389.00802 -389.00802 1.9807895e-05 0.00019434585 0.00011934198 -0.00025426414 -389.00802 0 171200 -389.00802 -389.00802 2.3879869e-05 3.0378257e-05 1.6500311e-05 2.4761038e-05 -389.00802 0 171300 -389.00802 -389.00802 -3.4437317e-09 -7.484121e-09 1.1318703e-09 -3.9789443e-09 -389.00802 0 171381 -389.00802 -389.00802 9.8207101e-09 1.1919519e-08 7.7269924e-09 9.8156193e-09 -389.00802 0 Loop time of 0.925478 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997075403 -389.008021797 -389.008021797 Force two-norm initial, final = 0.899546 2.2294e-11 Force max component initial, final = 0.752294 1.44277e-11 Final line search alpha, max atom move = 1 1.44277e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78631 | 0.78631 | 0.78631 | 0.0 | 84.96 Neigh | 0.033829 | 0.033829 | 0.033829 | 0.0 | 3.66 Comm | 0.026476 | 0.026476 | 0.026476 | 0.0 | 2.86 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.09 Other | | 0.07782 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 171381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171381 -388.98659 -388.98659 362.62065 349.66014 133.8668 604.33499 -388.98659 0 171400 -388.99463 -388.99463 -88.64575 -72.347803 -83.685545 -109.9039 -388.99463 0 171500 -388.99582 -388.99582 -0.42514649 -2.6340079 -1.1012375 2.459806 -388.99582 0 171600 -388.99598 -388.99598 -0.59656964 -0.24467504 -0.53692415 -1.0081097 -388.99598 0 171700 -388.99598 -388.99598 -0.98313674 -0.85669712 -1.7882737 -0.30443939 -388.99598 0 171800 -388.99598 -388.99598 0.39601746 0.40674698 0.3534643 0.4278411 -388.99598 0 171900 -388.99598 -388.99598 -0.015829766 -0.015743366 -0.018008933 -0.013736999 -388.99598 0 172000 -388.99598 -388.99598 1.7197049e-05 0.00022642596 -6.4868505e-06 -0.00016834796 -388.99598 0 172100 -388.99598 -388.99598 2.018223e-06 4.5276342e-08 1.5467204e-07 5.8547207e-06 -388.99598 0 172200 -388.99598 -388.99598 8.9568219e-10 5.78064e-09 -3.2723741e-09 1.7878064e-10 -388.99598 0 172235 -388.99598 -388.99598 -2.0065471e-08 -1.7343382e-08 -1.9146852e-08 -2.3706178e-08 -388.99598 0 Loop time of 0.857198 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986588648 -388.995983501 -388.995983501 Force two-norm initial, final = 0.885697 4.37817e-11 Force max component initial, final = 0.731567 2.86974e-11 Final line search alpha, max atom move = 1 2.86974e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70692 | 0.70692 | 0.70692 | 0.0 | 82.47 Neigh | 0.053516 | 0.053516 | 0.053516 | 0.0 | 6.24 Comm | 0.026148 | 0.026148 | 0.026148 | 0.0 | 3.05 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.09 Other | | 0.06967 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172235 -388.99295 -388.99295 328.70448 343.13267 103.94776 539.033 -388.99295 0 172300 -388.99916 -388.99916 -13.450055 -47.107969 26.990968 -20.233164 -388.99916 0 172400 -388.99956 -388.99956 4.8704065 9.1829447 0.48659074 4.941684 -388.99956 0 172500 -388.99956 -388.99956 1.1521607 1.1996161 1.0079243 1.2489417 -388.99956 0 172600 -388.99956 -388.99956 0.071958983 0.040952862 0.072180571 0.10274352 -388.99956 0 172700 -388.99956 -388.99956 -0.016174918 -0.014336689 -0.036840386 0.0026523203 -388.99956 0 172800 -388.99956 -388.99956 -0.015302955 -0.0097962786 -0.017685845 -0.018426741 -388.99956 0 172900 -388.99956 -388.99956 -0.0010036951 -0.0024713756 0.0029420744 -0.0034817841 -388.99956 0 173000 -388.99956 -388.99956 -1.32952e-07 1.8132833e-07 -3.8913364e-07 -1.9105069e-07 -388.99956 0 173007 -388.99956 -388.99956 1.9859118e-09 -1.6001066e-08 -2.5800991e-08 4.7759792e-08 -388.99956 0 Loop time of 0.786439 on 1 procs for 772 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992953574 -388.999562332 -388.999562332 Force two-norm initial, final = 0.803201 2.45154e-09 Force max component initial, final = 0.653083 5.08333e-10 Final line search alpha, max atom move = 1 5.08333e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6539 | 0.6539 | 0.6539 | 0.0 | 83.15 Neigh | 0.04334 | 0.04334 | 0.04334 | 0.0 | 5.51 Comm | 0.023218 | 0.023218 | 0.023218 | 0.0 | 2.95 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.10 Other | | 0.06505 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 173007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173007 -389.00809 -389.00809 274.03961 306.75172 73.299096 442.068 -389.00809 0 173100 -389.0119 -389.0119 9.0605205 63.364007 -50.84047 14.658024 -389.0119 0 173200 -389.01201 -389.01201 -1.4087612 -1.024166 -1.5261163 -1.6760013 -389.01201 0 173300 -389.01201 -389.01201 0.88939067 0.51206935 1.1072381 1.0488646 -389.01201 0 173400 -389.01201 -389.01201 -0.014541693 -0.027859949 -0.029360064 0.013594935 -389.01201 0 173500 -389.01201 -389.01201 7.7486289e-05 -1.4577103e-05 0.0035151443 -0.0032681084 -389.01201 0 173600 -389.01201 -389.01201 -0.00020632899 -0.00018380277 -0.00018897063 -0.00024621357 -389.01201 0 173700 -389.01201 -389.01201 3.267197e-07 7.6293966e-07 -3.7007051e-07 5.8728996e-07 -389.01201 0 173800 -389.01201 -389.01201 -1.2270861e-08 3.3933669e-09 -2.739606e-08 -1.2809889e-08 -389.01201 0 173898 -389.01201 -389.01201 -7.8805793e-08 -5.2976899e-08 -1.1620658e-07 -6.72339e-08 -389.01201 0 Loop time of 1.46238 on 1 procs for 891 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 = -389.008094018 -389.012005794 -389.012005794 Force two-norm initial, final = 0.671724 1.76027e-10 Force max component initial, final = 0.535986 1.40999e-10 Final line search alpha, max atom move = 1 1.40999e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2932 | 1.2932 | 1.2932 | 0.0 | 88.43 Neigh | 0.035143 | 0.035143 | 0.035143 | 0.0 | 2.40 Comm | 0.024535 | 0.024535 | 0.024535 | 0.0 | 1.68 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.06 Other | | 0.1085 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 173898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173898 -389.025 -389.025 206.75376 247.48959 44.606984 328.16471 -389.025 0 173900 -389.0251 -389.0251 -15.413866 -17.872074 11.079325 -39.44885 -389.0251 0 174000 -389.02692 -389.02692 16.355497 7.7508971 15.097227 26.218367 -389.02692 0 174100 -389.02695 -389.02695 -1.757066 -2.1547109 -1.6755738 -1.4409134 -389.02695 0 174200 -389.02695 -389.02695 -0.26532592 -0.10566405 -0.057077672 -0.63323605 -389.02695 0 174300 -389.02695 -389.02695 -0.14852975 -0.073736223 -0.25700803 -0.11484498 -389.02695 0 174400 -389.02695 -389.02695 -0.0011614078 0.013811964 0.0025482245 -0.019844412 -389.02695 0 174500 -389.02695 -389.02695 -0.00065161073 -0.00068376141 -0.0010897471 -0.00018132366 -389.02695 0 174600 -389.02695 -389.02695 2.0143538e-06 1.6334634e-06 -2.1508022e-07 4.6246781e-06 -389.02695 0 174689 -389.02695 -389.02695 3.8189441e-08 3.5291853e-08 2.7096429e-08 5.2180041e-08 -389.02695 0 Loop time of 0.751807 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025004749 -389.026946731 -389.026946731 Force two-norm initial, final = 0.510385 8.40484e-11 Force max component initial, final = 0.398099 6.33011e-11 Final line search alpha, max atom move = 1 6.33011e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64473 | 0.64473 | 0.64473 | 0.0 | 85.76 Neigh | 0.022053 | 0.022053 | 0.022053 | 0.0 | 2.93 Comm | 0.021336 | 0.021336 | 0.021336 | 0.0 | 2.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.10 Other | | 0.06279 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 174689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174689 -389.03875 -389.03875 134.57269 174.38163 18.842454 210.49398 -389.03875 0 174700 -389.0393 -389.0393 0.067324786 7.5055738 -17.81165 10.50805 -389.0393 0 174800 -389.0395 -389.0395 -0.8375188 -1.20813 -0.13249521 -1.1719312 -389.0395 0 174900 -389.0395 -389.0395 -0.41742408 -0.46917387 -0.34260172 -0.44049664 -389.0395 0 175000 -389.0395 -389.0395 0.098073522 0.1274116 -0.0023149377 0.1691239 -389.0395 0 175100 -389.0395 -389.0395 0.18590584 0.31675878 -0.019478745 0.2604375 -389.0395 0 175200 -389.0395 -389.0395 0.0048437304 0.0039552045 0.011455747 -0.00087976063 -389.0395 0 175300 -389.0395 -389.0395 -4.5532177e-06 -4.6095037e-05 -7.3702828e-06 3.9805667e-05 -389.0395 0 175400 -389.0395 -389.0395 1.5291577e-05 1.6325316e-05 1.2520063e-05 1.702935e-05 -389.0395 0 175496 -389.0395 -389.0395 -1.6236545e-09 -4.5292453e-09 -2.1308956e-09 1.7891775e-09 -389.0395 0 Loop time of 0.769151 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03875067 -389.039499781 -389.039499781 Force two-norm initial, final = 0.337746 1.82762e-11 Force max component initial, final = 0.255447 5.497e-12 Final line search alpha, max atom move = 1 5.497e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66208 | 0.66208 | 0.66208 | 0.0 | 86.08 Neigh | 0.019386 | 0.019386 | 0.019386 | 0.0 | 2.52 Comm | 0.021647 | 0.021647 | 0.021647 | 0.0 | 2.81 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.10 Other | | 0.06512 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 175496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175496 -389.04633 -389.04633 63.480958 96.626949 -3.7732708 97.589197 -389.04633 0 175500 -389.04635 -389.04635 -22.463443 -7.7733359 -88.954244 29.337251 -389.04635 0 175600 -389.04648 -389.04648 -4.502611 -2.2796667 -5.826409 -5.4017574 -389.04648 0 175700 -389.04649 -389.04649 -0.61006755 -0.98187321 -1.4816591 0.63332966 -389.04649 0 175800 -389.04649 -389.04649 -0.39031212 0.206833 -1.2385175 -0.13925182 -389.04649 0 175900 -389.04649 -389.04649 0.022797764 0.041418961 -0.061328243 0.088302573 -389.04649 0 175948 -389.04649 -389.04649 0.0041218718 0.012994866 0.0070628878 -0.0076921384 -389.04649 0 Loop time of 0.448349 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.046329103 -389.046487682 -389.046487682 Force two-norm initial, final = 0.168971 3.48792e-05 Force max component initial, final = 0.118457 1.57739e-05 Final line search alpha, max atom move = 1 1.57739e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38586 | 0.38586 | 0.38586 | 0.0 | 86.06 Neigh | 0.010661 | 0.010661 | 0.010661 | 0.0 | 2.38 Comm | 0.012796 | 0.012796 | 0.012796 | 0.0 | 2.85 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.09 Other | | 0.03851 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19370 ave 19370 max 19370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19370 Ave neighs/atom = 166.983 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 : 175948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175948 -389.04633 -389.04633 -4.8338047 18.632058 -24.390526 -8.7429462 -389.04633 0 176000 -389.04634 -389.04634 -0.81282891 -1.9107493 0.34459249 -0.87232996 -389.04634 0 176100 -389.04634 -389.04634 -0.077074755 -0.13093603 -0.0022105856 -0.098077652 -389.04634 0 176200 -389.04634 -389.04634 -0.025574228 -0.015670157 -0.057988978 -0.0030635476 -389.04634 0 176300 -389.04634 -389.04634 -0.0022908203 -0.0073583026 0.014312435 -0.013826594 -389.04634 0 176400 -389.04634 -389.04634 -5.9258027e-06 -7.920665e-06 -1.0131533e-05 2.7479024e-07 -389.04634 0 176500 -389.04634 -389.04634 1.4336232e-06 1.542895e-06 1.3351835e-06 1.4227911e-06 -389.04634 0 176600 -389.04634 -389.04634 2.0373007e-08 1.8967516e-08 8.5270479e-09 3.3624456e-08 -389.04634 0 176626 -389.04634 -389.04634 3.6602394e-09 5.0834808e-10 1.1601333e-08 -1.1289628e-09 -389.04634 0 Loop time of 0.643457 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 = -389.046334564 -389.046336814 -389.046336814 Force two-norm initial, final = 0.0388251 1.70757e-11 Force max component initial, final = 0.0296091 1.40839e-11 Final line search alpha, max atom move = 1 1.40839e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5676 | 0.5676 | 0.5676 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017621 | 0.017621 | 0.017621 | 0.0 | 2.74 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.10 Other | | 0.05743 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19370 ave 19370 max 19370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19370 Ave neighs/atom = 166.983 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 : 176626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176626 -389.03876 -389.03876 -72.166214 -59.221007 -44.768305 -112.50933 -389.03876 0 176700 -389.03897 -389.03897 -0.57172336 2.4692197 -6.5924338 2.4080441 -389.03897 0 176800 -389.03897 -389.03897 0.96567865 1.5058861 1.4684247 -0.077274847 -389.03897 0 176900 -389.03897 -389.03897 0.49302551 0.19318342 1.2765183 0.0093748336 -389.03897 0 177000 -389.03897 -389.03897 -0.16759864 -0.30528744 -0.21277422 0.015265728 -389.03897 0 177100 -389.03897 -389.03897 0.11239212 0.13413526 0.090680284 0.11236081 -389.03897 0 177200 -389.03897 -389.03897 -0.0032755902 -0.0098189338 0.0070745276 -0.0070823642 -389.03897 0 177300 -389.03897 -389.03897 -0.00028446351 0.0025326724 -0.0015422671 -0.0018437958 -389.03897 0 177400 -389.03897 -389.03897 1.3496711e-05 1.3622396e-05 1.3521767e-05 1.334597e-05 -389.03897 0 177500 -389.03897 -389.03897 -1.2161881e-09 6.9691824e-11 -3.1100077e-09 -6.0824853e-10 -389.03897 0 177532 -389.03897 -389.03897 7.9229348e-09 8.4491533e-09 1.0666557e-08 4.653094e-09 -389.03897 0 Loop time of 1.22878 on 1 procs for 906 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 = -389.038760141 -389.038972403 -389.038972403 Force two-norm initial, final = 0.166634 1.76616e-11 Force max component initial, final = 0.136581 1.2947e-11 Final line search alpha, max atom move = 1 1.2947e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0646 | 1.0646 | 1.0646 | 0.0 | 86.64 Neigh | 0.028645 | 0.028645 | 0.028645 | 0.0 | 2.33 Comm | 0.040866 | 0.040866 | 0.040866 | 0.0 | 3.33 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.09 Other | | 0.09342 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19385 ave 19385 max 19385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19385 Ave neighs/atom = 167.112 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 : 177532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177532 -389.025 -389.025 -140.1282 -136.46593 -66.441998 -217.47666 -389.025 0 177600 -389.02581 -389.02581 4.1583225 25.470147 -3.3458828 -9.6492968 -389.02581 0 177700 -389.02584 -389.02584 1.8792857 2.0030013 2.7436703 0.89118565 -389.02584 0 177800 -389.02584 -389.02584 -0.11352236 -0.15534666 -0.25116685 0.065946436 -389.02584 0 177900 -389.02584 -389.02584 0.0021591291 0.018828742 0.18198117 -0.19433252 -389.02584 0 178000 -389.02584 -389.02584 -0.024380747 -0.020062538 -0.032892346 -0.020187356 -389.02584 0 178100 -389.02584 -389.02584 -1.8013334e-06 4.4731566e-05 2.61153e-06 -5.2747096e-05 -389.02584 0 178200 -389.02584 -389.02584 8.4417378e-08 5.063101e-08 -6.2838594e-08 2.6545972e-07 -389.02584 0 178300 -389.02584 -389.02584 1.6763827e-08 2.0372521e-08 8.3754888e-09 2.154347e-08 -389.02584 0 178348 -389.02584 -389.02584 1.1132031e-08 1.3420079e-08 1.2211725e-08 7.7642899e-09 -389.02584 0 Loop time of 0.993422 on 1 procs for 816 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 = -389.024995934 -389.025836264 -389.025836264 Force two-norm initial, final = 0.327632 2.50573e-11 Force max component initial, final = 0.263974 1.62862e-11 Final line search alpha, max atom move = 1 1.62862e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84479 | 0.84479 | 0.84479 | 0.0 | 85.04 Neigh | 0.032035 | 0.032035 | 0.032035 | 0.0 | 3.22 Comm | 0.027649 | 0.027649 | 0.027649 | 0.0 | 2.78 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.11 Other | | 0.08773 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19424 ave 19424 max 19424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19424 Ave neighs/atom = 167.448 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 : 178348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178348 -389.008 -389.008 -208.27632 -210.0876 -89.845057 -324.8963 -389.008 0 178400 -389.00987 -389.00987 10.253511 -33.59311 32.993684 31.35996 -389.00987 0 178500 -389.01004 -389.01004 2.2083661 0.86947883 1.7932171 3.9624024 -389.01004 0 178600 -389.01004 -389.01004 0.40906157 0.79472077 0.074126042 0.3583379 -389.01004 0 178700 -389.01004 -389.01004 0.10109414 1.1088199 -0.354901 -0.45063643 -389.01004 0 178800 -389.01004 -389.01004 0.010900952 -0.068722092 -0.01697924 0.11840419 -389.01004 0 178900 -389.01004 -389.01004 0.00014843717 -0.029649484 0.010542809 0.019551986 -389.01004 0 179000 -389.01004 -389.01004 -8.1156922e-05 -0.0050725682 0.0043955577 0.00043353977 -389.01004 0 179100 -389.01004 -389.01004 3.4989414e-05 0.00062731928 0.00085081559 -0.0013731666 -389.01004 0 179200 -389.01004 -389.01004 1.6448363e-08 8.6480628e-08 -8.5348498e-08 4.8212958e-08 -389.01004 0 179275 -389.01004 -389.01004 4.3796734e-10 -1.4906754e-09 2.2404299e-10 2.5805344e-09 -389.01004 0 Loop time of 1.35157 on 1 procs for 927 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 = -389.007997465 -389.010042898 -389.010042898 Force two-norm initial, final = 0.49072 7.30157e-12 Force max component initial, final = 0.394262 3.13141e-12 Final line search alpha, max atom move = 1 3.13141e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1626 | 1.1626 | 1.1626 | 0.0 | 86.02 Neigh | 0.034378 | 0.034378 | 0.034378 | 0.0 | 2.54 Comm | 0.032607 | 0.032607 | 0.032607 | 0.0 | 2.41 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.09 Other | | 0.1206 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19440 ave 19440 max 19440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19440 Ave neighs/atom = 167.586 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 : 179275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179275 -388.99262 -388.99262 -276.12622 -275.89636 -115.43132 -437.05098 -388.99262 0 179300 -388.99606 -388.99606 -1.8621697 15.94078 -13.950891 -7.5763982 -388.99606 0 179400 -388.99669 -388.99669 6.2355544 6.3086598 -0.600329 12.998332 -388.99669 0 179500 -388.99672 -388.99672 -0.66659907 -0.83280055 0.59798609 -1.7649827 -388.99672 0 179600 -388.99672 -388.99672 -1.5467312 -2.3727789 -1.1141315 -1.1532832 -388.99672 0 179700 -388.99673 -388.99673 -0.55130659 -0.52347241 -0.4638609 -0.66658646 -388.99673 0 179800 -388.99673 -388.99673 -0.038940797 -0.058718959 -0.16958305 0.11147961 -388.99673 0 179900 -388.99673 -388.99673 0.020226934 0.018987448 0.019297228 0.022396125 -388.99673 0 180000 -388.99673 -388.99673 -0.01134075 -0.017611887 -0.0041464252 -0.012263937 -388.99673 0 180100 -388.99673 -388.99673 -3.7720954e-06 9.881224e-06 -1.4145247e-05 -7.0522629e-06 -388.99673 0 180200 -388.99673 -388.99673 2.0336956e-07 1.272253e-07 1.298951e-07 3.5298828e-07 -388.99673 0 180300 -388.99673 -388.99673 1.6258157e-09 9.0964104e-10 -4.9435601e-10 4.4621619e-09 -388.99673 0 180306 -388.99673 -388.99673 -5.0146931e-09 -2.9314128e-09 -5.3306813e-09 -6.7819853e-09 -388.99673 0 Loop time of 1.22334 on 1 procs for 1031 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 = -388.992619391 -388.996725447 -388.996725447 Force two-norm initial, final = 0.654592 1.12489e-11 Force max component initial, final = 0.530148 8.22648e-12 Final line search alpha, max atom move = 1 8.22648e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 84.55 Neigh | 0.046306 | 0.046306 | 0.046306 | 0.0 | 3.79 Comm | 0.034852 | 0.034852 | 0.034852 | 0.0 | 2.85 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.09 Other | | 0.1065 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 95 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 : 180306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180306 -388.98605 -388.98605 -342.76025 -330.05032 -143.82474 -554.40568 -388.98605 0 180400 -388.99327 -388.99327 0.36138431 2.5304722 -1.7245729 0.2782536 -388.99327 0 180500 -388.99335 -388.99335 -5.6743177 -8.1046385 -3.5547394 -5.3635753 -388.99335 0 180600 -388.99335 -388.99335 -0.12431487 -0.11638333 -0.069681334 -0.18687994 -388.99335 0 180700 -388.99335 -388.99335 -0.11123497 -0.062579189 -0.14724793 -0.1238778 -388.99335 0 180800 -388.99335 -388.99335 0.00013945942 0.00015432629 0.00013612846 0.00012792352 -388.99335 0 180900 -388.99335 -388.99335 -6.9445311e-06 -9.1206589e-06 -6.5175514e-06 -5.195383e-06 -388.99335 0 181000 -388.99335 -388.99335 4.7634438e-09 1.4523914e-07 -1.140829e-07 -1.6865909e-08 -388.99335 0 181062 -388.99335 -388.99335 2.3636965e-08 1.7684596e-08 3.9069563e-08 1.4156736e-08 -388.99335 0 Loop time of 1.00379 on 1 procs for 756 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 = -388.986049285 -388.993353903 -388.993353903 Force two-norm initial, final = 0.817729 5.62649e-11 Force max component initial, final = 0.672103 4.73191e-11 Final line search alpha, max atom move = 1 4.73191e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84048 | 0.84048 | 0.84048 | 0.0 | 83.73 Neigh | 0.054594 | 0.054594 | 0.054594 | 0.0 | 5.44 Comm | 0.025752 | 0.025752 | 0.025752 | 0.0 | 2.57 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.09 Other | | 0.08194 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 181062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181062 -388.9977 -388.9977 -400.54273 -363.26468 -172.1571 -666.2064 -388.9977 0 181100 -389.00688 -389.00688 -19.776047 -34.990586 4.6706118 -29.008165 -389.00688 0 181200 -389.00893 -389.00893 8.2849543 7.9828919 1.8185846 15.053386 -389.00893 0 181300 -389.00897 -389.00897 -3.3049735 -4.0746333 -2.8975338 -2.9427535 -389.00897 0 181400 -389.00897 -389.00897 -0.79362655 -1.1168723 -0.96447368 -0.29953363 -389.00897 0 181500 -389.00897 -389.00897 -0.10842034 0.13687246 0.10581359 -0.56794707 -389.00897 0 181600 -389.00897 -389.00897 -0.030660143 0.0026573689 -0.034561263 -0.060076536 -389.00897 0 181700 -389.00897 -389.00897 -0.0074480758 -0.0051656972 -0.0053128601 -0.01186567 -389.00897 0 181800 -389.00897 -389.00897 1.2060189e-05 -0.0005956881 -0.00012731749 0.00075918615 -389.00897 0 181900 -389.00897 -389.00897 -1.5876055e-07 5.2362598e-07 -1.6400561e-07 -8.3590202e-07 -389.00897 0 181994 -389.00897 -389.00897 7.3828931e-09 4.4239017e-09 3.0459929e-09 1.4678785e-08 -389.00897 0 Loop time of 1.01025 on 1 procs for 932 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 = -388.997703405 -389.008971743 -389.008971743 Force two-norm initial, final = 0.963645 3.64125e-11 Force max component initial, final = 0.806976 1.77809e-11 Final line search alpha, max atom move = 1 1.77809e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.839 | 0.839 | 0.839 | 0.0 | 83.05 Neigh | 0.054817 | 0.054817 | 0.054817 | 0.0 | 5.43 Comm | 0.030522 | 0.030522 | 0.030522 | 0.0 | 3.02 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.10 Other | | 0.08473 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181994 -389.0366 -389.0366 -437.03421 -363.91605 -194.81954 -752.36703 -389.0366 0 182000 -389.04362 -389.04362 -304.70719 -272.18646 -447.20137 -194.73375 -389.04362 0 182100 -389.05062 -389.05062 -9.3501706 -12.446703 -27.76952 12.165711 -389.05062 0 182200 -389.0509 -389.0509 -1.3088531 -1.4379285 -1.268529 -1.220102 -389.0509 0 182300 -389.05091 -389.05091 -0.20241258 -0.45364114 0.16979745 -0.32339405 -389.05091 0 182400 -389.05091 -389.05091 -0.45220242 0.24404035 -1.2676946 -0.33295302 -389.05091 0 182500 -389.05091 -389.05091 -0.06085674 -0.060034794 -0.046109357 -0.076426068 -389.05091 0 182600 -389.05091 -389.05091 -0.0027477072 0.051673982 0.040706107 -0.10062321 -389.05091 0 182700 -389.05091 -389.05091 0.006580203 0.0055732917 0.0098359862 0.004331331 -389.05091 0 182800 -389.05091 -389.05091 0.0059862113 0.0060932227 0.004143064 0.0077223474 -389.05091 0 182900 -389.05091 -389.05091 0.00021260981 0.00020825315 0.00020504243 0.00022453385 -389.05091 0 182913 -389.05091 -389.05091 -6.4602457e-07 1.7652409e-05 -3.6936065e-06 -1.5896877e-05 -389.05091 0 Loop time of 0.940184 on 1 procs for 919 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 = -389.036602551 -389.050908677 -389.050908677 Force two-norm initial, final = 1.06437 3.16861e-08 Force max component initial, final = 0.910394 2.13355e-08 Final line search alpha, max atom move = 1 2.13355e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77455 | 0.77455 | 0.77455 | 0.0 | 82.38 Neigh | 0.058942 | 0.058942 | 0.058942 | 0.0 | 6.27 Comm | 0.02842 | 0.02842 | 0.02842 | 0.0 | 3.02 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.10 Other | | 0.07717 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 135 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182913 -389.10548 -389.10548 -439.97157 -327.48361 -204.33201 -788.09907 -389.10548 0 183000 -389.11907 -389.11907 -12.44475 -2.313556 -18.527435 -16.49326 -389.11907 0 183100 -389.11995 -389.11995 -1.2602393 1.0108909 -3.0892032 -1.7024058 -389.11995 0 183200 -389.11996 -389.11996 -4.588942 -1.4811239 -4.6836992 -7.602003 -389.11996 0 183300 -389.11996 -389.11996 -0.18240523 2.1418013 -1.5649178 -1.1240992 -389.11996 0 183400 -389.11996 -389.11996 -0.4696523 -0.39012585 -0.49201174 -0.52681932 -389.11996 0 183500 -389.11996 -389.11996 -0.027864802 -0.024336194 -0.032704574 -0.026553638 -389.11996 0 183600 -389.11996 -389.11996 -0.06075985 -0.020283958 -0.13584796 -0.026147628 -389.11996 0 183700 -389.11996 -389.11996 -0.00023293324 -0.0084377639 0.0016029758 0.0061359884 -389.11996 0 183800 -389.11996 -389.11996 -1.1203368e-05 -1.2470669e-05 -1.3514572e-05 -7.6248641e-06 -389.11996 0 183900 -389.11996 -389.11996 -1.3623272e-07 -1.0681205e-07 -8.7507594e-08 -2.1437851e-07 -389.11996 0 184000 -389.11996 -389.11996 2.94313e-08 1.807198e-08 4.5298108e-08 2.492381e-08 -389.11996 0 184100 -389.11996 -389.11996 1.0513007e-10 4.0306533e-09 4.5139367e-09 -8.2291998e-09 -389.11996 0 184114 -389.11996 -389.11996 -7.7503606e-09 -8.0485217e-09 -9.1178361e-09 -6.0847241e-09 -389.11996 0 Loop time of 1.20561 on 1 procs for 1201 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 = -389.105481897 -389.119961339 -389.119961339 Force two-norm initial, final = 1.09002 1.65418e-11 Force max component initial, final = 0.952533 1.10079e-11 Final line search alpha, max atom move = 1 1.10079e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 84.59 Neigh | 0.051075 | 0.051075 | 0.051075 | 0.0 | 4.24 Comm | 0.035108 | 0.035108 | 0.035108 | 0.0 | 2.91 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.09 Other | | 0.09824 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 184114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184114 -389.19698 -389.19698 -408.40325 -265.1146 -196.61218 -763.48299 -389.19698 0 184200 -389.20873 -389.20873 11.266393 -7.1492905 4.0340101 36.914458 -389.20873 0 184300 -389.20894 -389.20894 -2.5021814 -1.9369949 2.6817542 -8.2513034 -389.20894 0 184400 -389.20895 -389.20895 -0.35454113 -0.85950628 -0.55989056 0.35577343 -389.20895 0 184500 -389.20895 -389.20895 0.094566298 0.10098712 -0.10292839 0.28564017 -389.20895 0 184600 -389.20895 -389.20895 -0.0036628754 -0.023819499 0.0039394171 0.0088914552 -389.20895 0 184700 -389.20895 -389.20895 0.026157549 0.05617962 -0.033067381 0.055360409 -389.20895 0 184800 -389.20895 -389.20895 8.6429096e-05 8.9140588e-05 -0.0011942673 0.001364414 -389.20895 0 184900 -389.20895 -389.20895 4.4989222e-07 -1.9970631e-06 -5.2765316e-06 8.6232713e-06 -389.20895 0 185000 -389.20895 -389.20895 2.4078902e-07 2.2962487e-07 2.4234421e-07 2.5039799e-07 -389.20895 0 185100 -389.20895 -389.20895 -3.2762164e-09 -2.7134589e-09 -1.0784676e-08 3.6694862e-09 -389.20895 0 185107 -389.20895 -389.20895 1.8194746e-10 2.2690766e-09 -3.1477987e-09 1.4245645e-09 -389.20895 0 Loop time of 1.02428 on 1 procs for 993 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 = -389.196978915 -389.208950312 -389.208950312 Force two-norm initial, final = 1.03427 6.28458e-12 Force max component initial, final = 0.921774 3.79698e-12 Final line search alpha, max atom move = 1 3.79698e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84616 | 0.84616 | 0.84616 | 0.0 | 82.61 Neigh | 0.055405 | 0.055405 | 0.055405 | 0.0 | 5.41 Comm | 0.029099 | 0.029099 | 0.029099 | 0.0 | 2.84 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.09 Other | | 0.09247 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 126 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 : 185107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185107 -389.29768 -389.29768 -354.52794 -198.27201 -174.32393 -690.98788 -389.29768 0 185200 -389.30598 -389.30598 -15.476658 17.815971 -27.555923 -36.690021 -389.30598 0 185300 -389.30621 -389.30621 -0.17108245 -0.14424611 -0.060899944 -0.30810129 -389.30621 0 185400 -389.30621 -389.30621 -0.48413455 -0.84945449 -0.35548413 -0.24746503 -389.30621 0 185500 -389.30621 -389.30621 0.10743759 0.11205368 0.091163364 0.11909574 -389.30621 0 185551 -389.30621 -389.30621 -0.052751287 -0.050376592 -0.077854388 -0.03002288 -389.30621 0 Loop time of 0.469205 on 1 procs for 444 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 = -389.297683278 -389.30621225 -389.30621225 Force two-norm initial, final = 0.920013 0.000118143 Force max component initial, final = 0.833491 9.38457e-05 Final line search alpha, max atom move = 1 9.38457e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37387 | 0.37387 | 0.37387 | 0.0 | 79.68 Neigh | 0.040911 | 0.040911 | 0.040911 | 0.0 | 8.72 Comm | 0.014738 | 0.014738 | 0.014738 | 0.0 | 3.14 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.10 Other | | 0.03914 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 97 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 : 185551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185551 -389.39452 -389.39452 -293.15385 -144.96257 -143.35272 -591.14627 -389.39452 0 185600 -389.39971 -389.39971 19.577566 31.758673 32.793068 -5.8190426 -389.39971 0 185700 -389.39996 -389.39996 -0.2694018 -1.5202246 1.1249211 -0.4129019 -389.39996 0 185800 -389.39997 -389.39997 0.60394855 -0.24032092 1.0226596 1.029507 -389.39997 0 185900 -389.39997 -389.39997 -0.23494038 -0.21980771 -0.31746752 -0.16754591 -389.39997 0 186000 -389.39997 -389.39997 -2.6165548e-06 8.757766e-05 -0.00017890193 8.3474607e-05 -389.39997 0 186100 -389.39997 -389.39997 5.4184021e-06 5.5315339e-06 6.3889293e-06 4.3347431e-06 -389.39997 0 186200 -389.39997 -389.39997 -2.3072332e-09 1.622732e-07 -6.2231578e-08 -1.0696332e-07 -389.39997 0 186250 -389.39997 -389.39997 6.4055517e-08 5.6480811e-08 8.1052047e-08 5.4633692e-08 -389.39997 0 Loop time of 0.999439 on 1 procs for 699 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 = -389.394523693 -389.399969573 -389.399969573 Force two-norm initial, final = 0.776997 1.40869e-10 Force max component initial, final = 0.712563 9.76487e-11 Final line search alpha, max atom move = 1 9.76487e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84981 | 0.84981 | 0.84981 | 0.0 | 85.03 Neigh | 0.032993 | 0.032993 | 0.032993 | 0.0 | 3.30 Comm | 0.035764 | 0.035764 | 0.035764 | 0.0 | 3.58 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.07 Other | | 0.08007 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 186250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186250 -389.47772 -389.47772 -234.23723 -113.86363 -108.63818 -480.20988 -389.47772 0 186300 -389.48065 -389.48065 1.3646038 -5.5718126 5.8137995 3.8518246 -389.48065 0 186400 -389.48086 -389.48086 1.0232864 0.59930883 1.1290118 1.3415385 -389.48086 0 186500 -389.48087 -389.48087 0.84866349 1.0402432 0.85191353 0.6538337 -389.48087 0 186600 -389.48087 -389.48087 0.067124208 0.027115303 0.060389837 0.11386748 -389.48087 0 186700 -389.48087 -389.48087 0.0086096394 0.02756935 0.002966949 -0.0047073807 -389.48087 0 186788 -389.48087 -389.48087 0.0024727151 0.0023727971 -0.0085509662 0.013596314 -389.48087 0 Loop time of 1.15612 on 1 procs for 538 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 = -389.477724564 -389.48086802 -389.48086802 Force two-norm initial, final = 0.626422 2.04332e-05 Force max component initial, final = 0.578544 1.63836e-05 Final line search alpha, max atom move = 1 1.63836e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97947 | 0.97947 | 0.97947 | 0.0 | 84.72 Neigh | 0.077215 | 0.077215 | 0.077215 | 0.0 | 6.68 Comm | 0.046833 | 0.046833 | 0.046833 | 0.0 | 4.05 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.05 Other | | 0.05189 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 186788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186788 -389.54114 -389.54114 -178.56739 -99.533479 -73.627978 -362.5407 -389.54114 0 186800 -389.54227 -389.54227 0.24415597 10.032205 13.459457 -22.759194 -389.54227 0 186900 -389.54271 -389.54271 -1.9540624 -2.3868502 -1.583122 -1.8922148 -389.54271 0 187000 -389.54272 -389.54272 -0.20766936 0.5929134 0.30769591 -1.5236174 -389.54272 0 187100 -389.54272 -389.54272 0.019502089 0.10110542 -0.56205016 0.51945101 -389.54272 0 187200 -389.54272 -389.54272 0.0091838411 -0.018579959 0.019791362 0.026340121 -389.54272 0 187300 -389.54272 -389.54272 0.0027855755 0.0067456963 0.0023600653 -0.00074903522 -389.54272 0 187400 -389.54272 -389.54272 0.00044516495 0.0008503091 0.00028887227 0.00019631348 -389.54272 0 187500 -389.54272 -389.54272 5.1437697e-06 5.4955604e-06 6.7934218e-06 3.1423268e-06 -389.54272 0 187600 -389.54272 -389.54272 -1.8294894e-08 8.0028003e-09 -5.0118914e-08 -1.2768567e-08 -389.54272 0 187700 -389.54272 -389.54272 -1.9461821e-09 -6.8850266e-09 1.4377942e-08 -1.3331462e-08 -389.54272 0 187717 -389.54272 -389.54272 -1.4794047e-09 -5.1202595e-10 -6.0595564e-09 2.1333682e-09 -389.54272 0 Loop time of 0.931446 on 1 procs for 929 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 = -389.54114475 -389.54271722 -389.54271722 Force two-norm initial, final = 0.473205 8.87045e-12 Force max component initial, final = 0.436617 7.29539e-12 Final line search alpha, max atom move = 1 7.29539e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79776 | 0.79776 | 0.79776 | 0.0 | 85.65 Neigh | 0.025519 | 0.025519 | 0.025519 | 0.0 | 2.74 Comm | 0.026345 | 0.026345 | 0.026345 | 0.0 | 2.83 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.09 Other | | 0.08073 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 187717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187717 -389.58165 -389.58165 -120.30165 -82.570463 -39.768818 -238.56568 -389.58165 0 187800 -389.58224 -389.58224 -10.260494 -9.536953 -8.3910028 -12.853527 -389.58224 0 187900 -389.58225 -389.58225 0.014707037 0.026661662 -0.19135101 0.20881046 -389.58225 0 188000 -389.58225 -389.58225 -0.0038519744 -0.0051072397 -0.0064359562 -1.2727157e-05 -389.58225 0 188100 -389.58225 -389.58225 -3.4213895e-06 5.4555621e-05 -9.9153725e-06 -5.4904417e-05 -389.58225 0 188200 -389.58225 -389.58225 4.7883003e-09 -4.6492484e-10 6.131742e-09 8.6980836e-09 -389.58225 0 188243 -389.58225 -389.58225 8.7632542e-08 1.2464461e-07 8.0870496e-08 5.7382523e-08 -389.58225 0 Loop time of 0.531623 on 1 procs for 526 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 = -389.58165227 -389.582250493 -389.582250493 Force two-norm initial, final = 0.314277 1.93336e-10 Force max component initial, final = 0.287235 1.50045e-10 Final line search alpha, max atom move = 1 1.50045e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44477 | 0.44477 | 0.44477 | 0.0 | 83.66 Neigh | 0.024341 | 0.024341 | 0.024341 | 0.0 | 4.58 Comm | 0.016243 | 0.016243 | 0.016243 | 0.0 | 3.06 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.10 Other | | 0.04563 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 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 : 188243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188243 -389.59869 -389.59869 -58.294707 -52.782733 -8.6650462 -113.43634 -389.59869 0 188300 -389.5988 -389.5988 -1.6329098 -5.4447048 -0.42226824 0.96824376 -389.5988 0 188400 -389.5988 -389.5988 -0.059890985 0.089846624 0.044874959 -0.31439454 -389.5988 0 188500 -389.5988 -389.5988 -0.024037666 -0.032981055 -0.048897655 0.0097657121 -389.5988 0 188585 -389.5988 -389.5988 0.0086291883 -0.0077818368 0.045282384 -0.011612983 -389.5988 0 Loop time of 0.360181 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 = -389.598691027 -389.598803561 -389.598803561 Force two-norm initial, final = 0.15314 5.8414e-05 Force max component initial, final = 0.136556 5.45043e-05 Final line search alpha, max atom move = 1 5.45043e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30457 | 0.30457 | 0.30457 | 0.0 | 84.56 Neigh | 0.012811 | 0.012811 | 0.012811 | 0.0 | 3.56 Comm | 0.010469 | 0.010469 | 0.010469 | 0.0 | 2.91 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.09 Other | | 0.03195 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188585 -389.59403 -389.59403 2.0447099 -16.619154 17.577613 5.1756699 -389.59403 0 188600 -389.59404 -389.59404 2.7310991 3.2121736 2.9633965 2.0177272 -389.59404 0 188700 -389.59404 -389.59404 9.1988081e-05 0.00053244469 -0.0014541746 0.0011976942 -389.59404 0 188800 -389.59404 -389.59404 -6.2401301e-05 -9.4180192e-05 -4.9687262e-05 -4.333645e-05 -389.59404 0 188900 -389.59404 -389.59404 -1.9213824e-07 -1.9747429e-07 -2.3000632e-07 -1.4893413e-07 -389.59404 0 189000 -389.59404 -389.59404 7.4093978e-10 3.2947599e-09 1.1469949e-09 -2.2189355e-09 -389.59404 0 189059 -389.59404 -389.59404 -3.238685e-09 1.4259673e-09 2.2708567e-10 -1.1369108e-08 -389.59404 0 Loop time of 0.443387 on 1 procs for 474 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 = -389.594034132 -389.594039793 -389.594039793 Force two-norm initial, final = 0.0310568 1.41767e-11 Force max component initial, final = 0.0211584 1.36851e-11 Final line search alpha, max atom move = 1 1.36851e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39205 | 0.39205 | 0.39205 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012105 | 0.012105 | 0.012105 | 0.0 | 2.73 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.09 Other | | 0.03874 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 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 : 189059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189059 -389.56447 -389.56447 85.489581 35.567985 52.150531 168.75023 -389.56447 0 189100 -389.56475 -389.56475 -7.4582236 3.9881671 -22.606024 -3.7568135 -389.56475 0 189200 -389.56476 -389.56476 -1.4104014 -1.0428542 -0.29365905 -2.894691 -389.56476 0 189300 -389.56476 -389.56476 -1.2773144 -0.31034108 -1.1984318 -2.3231702 -389.56476 0 189400 -389.56477 -389.56477 -1.0649037 -0.28831424 -2.0498601 -0.85653686 -389.56477 0 189500 -389.56477 -389.56477 0.051366561 0.050307257 0.052357266 0.051435161 -389.56477 0 189600 -389.56477 -389.56477 0.062943974 0.056599813 0.071629074 0.060603037 -389.56477 0 189618 -389.56477 -389.56477 0.00066707787 0.00041855982 0.00044487442 0.0011377994 -389.56477 0 Loop time of 0.647051 on 1 procs for 559 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 = -389.564469135 -389.564770353 -389.564770353 Force two-norm initial, final = 0.221758 4.43514e-06 Force max component initial, final = 0.203128 1.36951e-06 Final line search alpha, max atom move = 1 1.36951e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54906 | 0.54906 | 0.54906 | 0.0 | 84.86 Neigh | 0.020017 | 0.020017 | 0.020017 | 0.0 | 3.09 Comm | 0.016356 | 0.016356 | 0.016356 | 0.0 | 2.53 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.09 Other | | 0.06091 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 189618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189618 -389.53781 -389.53781 63.192821 27.835575 34.39638 127.34651 -389.53781 0 189700 -389.53803 -389.53803 0.029528983 0.13153678 -0.24898455 0.20603472 -389.53803 0 189800 -389.53804 -389.53804 0.46259831 0.87969839 0.089174358 0.41892217 -389.53804 0 189900 -389.53804 -389.53804 0.030245687 0.036470581 0.024013254 0.030253225 -389.53804 0 190000 -389.53804 -389.53804 -0.007851161 0.0026002068 -0.004804839 -0.021348851 -389.53804 0 190100 -389.53804 -389.53804 -3.4206432e-06 -3.5346258e-06 -2.97203e-06 -3.7552738e-06 -389.53804 0 190200 -389.53804 -389.53804 1.035625e-08 -2.8453168e-08 6.7788584e-09 5.2743058e-08 -389.53804 0 190237 -389.53804 -389.53804 -3.0106738e-09 -7.0002669e-10 -2.1745642e-09 -6.1574305e-09 -389.53804 0 Loop time of 0.656473 on 1 procs for 619 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 = -389.537805412 -389.538035819 -389.538035819 Force two-norm initial, final = 0.168253 1.15112e-11 Force max component initial, final = 0.153307 7.41233e-12 Final line search alpha, max atom move = 1 7.41233e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56712 | 0.56712 | 0.56712 | 0.0 | 86.39 Neigh | 0.017597 | 0.017597 | 0.017597 | 0.0 | 2.68 Comm | 0.017762 | 0.017762 | 0.017762 | 0.0 | 2.71 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.09 Other | | 0.05328 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 190237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190237 -389.4988 -389.4988 106.69648 60.757763 43.348473 215.9832 -389.4988 0 190300 -389.49933 -389.49933 -5.7149042 14.024527 -31.325275 0.15603589 -389.49933 0 190400 -389.49937 -389.49937 0.41700085 0.11770219 -1.0565168 2.1898172 -389.49937 0 190500 -389.49937 -389.49937 0.22959241 0.021349738 -0.12777621 0.79520371 -389.49937 0 190600 -389.49937 -389.49937 0.10060383 0.64156483 0.0077326999 -0.34748604 -389.49937 0 190700 -389.49937 -389.49937 0.12181605 0.10929435 0.089860581 0.16629321 -389.49937 0 190800 -389.49937 -389.49937 0.0052430901 0.018885523 -0.0028242566 -0.00033199569 -389.49937 0 190900 -389.49937 -389.49937 0.020109933 0.022681317 0.016424591 0.021223889 -389.49937 0 191000 -389.49937 -389.49937 -8.3056254e-06 0.00032669254 0.00023232148 -0.0005839309 -389.49937 0 191100 -389.49937 -389.49937 -3.7501402e-08 5.9645919e-08 -7.5140189e-08 -9.7009935e-08 -389.49937 0 191163 -389.49937 -389.49937 1.113743e-09 1.9526059e-09 1.5185523e-09 -1.2992918e-10 -389.49937 0 Loop time of 1.02581 on 1 procs for 926 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 = -389.498797482 -389.499368177 -389.499368177 Force two-norm initial, final = 0.282633 1.81419e-11 Force max component initial, final = 0.260037 3.58336e-12 Final line search alpha, max atom move = 1 3.58336e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8705 | 0.8705 | 0.8705 | 0.0 | 84.86 Neigh | 0.032703 | 0.032703 | 0.032703 | 0.0 | 3.19 Comm | 0.026704 | 0.026704 | 0.026704 | 0.0 | 2.60 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.09 Other | | 0.09485 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191163 -389.45336 -389.45336 139.19901 87.215674 45.833321 284.54802 -389.45336 0 191200 -389.4542 -389.4542 1.5569974 6.577479 1.6188656 -3.5253524 -389.4542 0 191300 -389.45429 -389.45429 -0.22703063 0.17706047 -0.57785599 -0.28029638 -389.45429 0 191400 -389.45429 -389.45429 0.3567493 0.27655908 0.45638515 0.33730367 -389.45429 0 191500 -389.45429 -389.45429 0.046439746 0.20562354 -0.15592143 0.089617128 -389.45429 0 191600 -389.45429 -389.45429 0.0070793002 0.014008159 -0.072429968 0.07965971 -389.45429 0 191700 -389.45429 -389.45429 -0.00028170377 -0.0016801755 0.0074172219 -0.0065821576 -389.45429 0 191800 -389.45429 -389.45429 0.0012589357 0.00070016911 -6.0166399e-05 0.0031368044 -389.45429 0 191900 -389.45429 -389.45429 -1.4318731e-06 0.00032837431 -0.00022206702 -0.00011060291 -389.45429 0 192000 -389.45429 -389.45429 5.1438699e-08 -4.0116232e-07 1.294022e-06 -7.3854361e-07 -389.45429 0 192100 -389.45429 -389.45429 -2.841611e-08 -2.0643882e-08 -8.9804753e-09 -5.5623974e-08 -389.45429 0 192161 -389.45429 -389.45429 9.8520352e-09 1.0826995e-08 1.0326985e-08 8.4021258e-09 -389.45429 0 Loop time of 1.02869 on 1 procs for 998 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 = -389.453362032 -389.454292501 -389.454292501 Force two-norm initial, final = 0.370819 2.0736e-11 Force max component initial, final = 0.342641 1.30399e-11 Final line search alpha, max atom move = 1 1.30399e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8638 | 0.8638 | 0.8638 | 0.0 | 83.97 Neigh | 0.04012 | 0.04012 | 0.04012 | 0.0 | 3.90 Comm | 0.029012 | 0.029012 | 0.029012 | 0.0 | 2.82 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.09 Other | | 0.09465 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 192161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192161 -389.40699 -389.40699 160.30752 105.65538 44.388079 330.8791 -389.40699 0 192200 -389.40806 -389.40806 6.589248 -15.912325 33.648706 2.0313628 -389.40806 0 192300 -389.40818 -389.40818 2.2313838 1.114464 4.5952897 0.98439782 -389.40818 0 192400 -389.40818 -389.40818 2.2752844 4.9107416 0.90674515 1.0083663 -389.40818 0 192500 -389.40819 -389.40819 1.8812484 1.6992127 0.74091868 3.2036138 -389.40819 0 192600 -389.4082 -389.4082 -0.21330667 0.19735906 -0.54591371 -0.29136535 -389.4082 0 192700 -389.4082 -389.4082 -0.045980119 -0.053753499 -0.025917525 -0.058269334 -389.4082 0 192800 -389.4082 -389.4082 -0.015943109 0.005639364 -0.051237527 -0.0022311641 -389.4082 0 192900 -389.4082 -389.4082 -0.016754039 -0.014464411 -0.018343822 -0.017453885 -389.4082 0 193000 -389.4082 -389.4082 -1.3349309e-06 2.6982605e-05 -1.9118079e-05 -1.1869318e-05 -389.4082 0 193100 -389.4082 -389.4082 1.756454e-09 1.0734385e-09 3.307719e-09 8.8820464e-10 -389.4082 0 193124 -389.4082 -389.4082 -3.4611476e-08 -3.4306768e-08 -3.1793567e-08 -3.7734092e-08 -389.4082 0 Loop time of 1.25939 on 1 procs for 963 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 = -389.406991074 -389.408197916 -389.408197916 Force two-norm initial, final = 0.429822 7.41949e-11 Force max component initial, final = 0.398515 4.54415e-11 Final line search alpha, max atom move = 1 4.54415e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0572 | 1.0572 | 1.0572 | 0.0 | 83.94 Neigh | 0.024516 | 0.024516 | 0.024516 | 0.0 | 1.95 Comm | 0.043333 | 0.043333 | 0.043333 | 0.0 | 3.44 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.09 Other | | 0.133 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 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 : 193124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193124 -389.36444 -389.36444 169.72477 114.21806 40.90117 354.05509 -389.36444 0 193200 -389.36572 -389.36572 -1.072797 0.665298 -5.9007105 2.0170214 -389.36572 0 193300 -389.36576 -389.36576 0.53440169 1.1771929 0.7670047 -0.34099256 -389.36576 0 193400 -389.36576 -389.36576 0.65465102 1.0365807 0.33096016 0.59641223 -389.36576 0 193500 -389.36576 -389.36576 0.01804977 -0.05479421 0.077782731 0.031160789 -389.36576 0 193600 -389.36576 -389.36576 0.0004519491 0.00040594352 0.00036746706 0.00058243673 -389.36576 0 193700 -389.36576 -389.36576 -5.0781368e-05 -0.00016633424 -4.0939117e-07 1.4399527e-05 -389.36576 0 193800 -389.36576 -389.36576 2.1050081e-07 1.2494125e-06 -5.5370641e-07 -6.4203688e-08 -389.36576 0 193900 -389.36576 -389.36576 -4.8862668e-08 -4.4836419e-08 -4.8232678e-08 -5.3518907e-08 -389.36576 0 193994 -389.36576 -389.36576 1.6128937e-09 5.5346136e-10 1.8190216e-09 2.466198e-09 -389.36576 0 Loop time of 1.19169 on 1 procs for 870 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 = -389.364444717 -389.365764302 -389.365764302 Force two-norm initial, final = 0.458059 6.12195e-12 Force max component initial, final = 0.426538 2.97066e-12 Final line search alpha, max atom move = 1 2.97066e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0327 | 1.0327 | 1.0327 | 0.0 | 86.66 Neigh | 0.030982 | 0.030982 | 0.030982 | 0.0 | 2.60 Comm | 0.030396 | 0.030396 | 0.030396 | 0.0 | 2.55 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.09 Other | | 0.0964 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 54 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 : 193994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193994 -389.32927 -389.32927 165.97509 109.60676 36.364634 351.95387 -389.32927 0 194000 -389.32983 -389.32983 -126.26974 -197.18607 -233.87605 52.252916 -389.32983 0 194100 -389.33047 -389.33047 5.6439006 11.194693 3.8955933 1.8414158 -389.33047 0 194200 -389.33049 -389.33049 0.047820972 -0.015731997 0.13092252 0.028272388 -389.33049 0 194300 -389.33049 -389.33049 -0.10241555 -0.10790481 -0.10427171 -0.095070125 -389.33049 0 194400 -389.33049 -389.33049 0.013273228 -0.0095295591 0.022809435 0.026539808 -389.33049 0 194500 -389.33049 -389.33049 3.5414019e-06 0.00026150246 -0.00063426748 0.00038338922 -389.33049 0 194600 -389.33049 -389.33049 -1.1753685e-07 1.3932746e-07 4.1134699e-07 -9.0328501e-07 -389.33049 0 194700 -389.33049 -389.33049 -3.2779514e-07 -3.0788031e-07 -3.4179792e-07 -3.337072e-07 -389.33049 0 194800 -389.33049 -389.33049 -6.2196925e-10 -2.0081327e-08 5.3838275e-09 1.2831591e-08 -389.33049 0 194885 -389.33049 -389.33049 1.5939498e-09 1.8124468e-09 3.3614922e-09 -3.9208959e-10 -389.33049 0 Loop time of 0.971876 on 1 procs for 891 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 = -389.329267106 -389.330486675 -389.330486675 Force two-norm initial, final = 0.452062 4.86966e-12 Force max component initial, final = 0.424127 4.05284e-12 Final line search alpha, max atom move = 1 4.05284e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8463 | 0.8463 | 0.8463 | 0.0 | 87.08 Neigh | 0.023583 | 0.023583 | 0.023583 | 0.0 | 2.43 Comm | 0.024793 | 0.024793 | 0.024793 | 0.0 | 2.55 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.09 Other | | 0.07617 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 194885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194885 -389.30349 -389.30349 148.25506 89.181636 31.250649 324.33289 -389.30349 0 194900 -389.30414 -389.30414 -8.4667537 23.674722 -68.440453 19.36547 -389.30414 0 195000 -389.30442 -389.30442 0.29175884 0.89716613 -0.75609747 0.73420786 -389.30442 0 195100 -389.30442 -389.30442 -0.60629927 -0.64897262 -0.72288586 -0.44703935 -389.30442 0 195200 -389.30442 -389.30442 -0.26419725 -0.20862843 -0.10849377 -0.47546957 -389.30442 0 195300 -389.30442 -389.30442 -0.37936528 -0.33625099 -0.53053622 -0.27130863 -389.30442 0 195400 -389.30442 -389.30442 -0.080218937 0.025796645 -0.12726738 -0.13918608 -389.30442 0 195500 -389.30442 -389.30442 -0.079445266 -0.12983696 -0.07912949 -0.029369345 -389.30442 0 195600 -389.30442 -389.30442 -0.041228265 0.048189247 -0.10289955 -0.068974496 -389.30442 0 195700 -389.30442 -389.30442 1.4253669e-05 -0.001029676 -0.008914851 0.009987288 -389.30442 0 195800 -389.30442 -389.30442 1.5260309e-06 4.9606645e-06 6.9328295e-07 -1.0758546e-06 -389.30442 0 195900 -389.30442 -389.30442 -4.2066033e-07 -4.3813468e-07 -3.7832848e-07 -4.4551784e-07 -389.30442 0 195934 -389.30442 -389.30442 6.3476843e-09 9.5852679e-09 1.8562804e-09 7.6015048e-09 -389.30442 0 Loop time of 1.07156 on 1 procs for 1049 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 = -389.303489867 -389.304421589 -389.304421589 Force two-norm initial, final = 0.411094 6.2847e-11 Force max component initial, final = 0.390954 1.66928e-11 Final line search alpha, max atom move = 1 1.66928e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93076 | 0.93076 | 0.93076 | 0.0 | 86.86 Neigh | 0.02352 | 0.02352 | 0.02352 | 0.0 | 2.19 Comm | 0.028986 | 0.028986 | 0.028986 | 0.0 | 2.71 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.10 Other | | 0.08699 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195934 -389.28777 -389.28777 121.12789 57.238261 27.927245 278.21817 -389.28777 0 196000 -389.2883 -389.2883 0.90655428 -5.382596 -0.14055624 8.2428151 -389.2883 0 196100 -389.28835 -389.28835 -0.30264043 -0.10471661 -0.74745649 -0.055748181 -389.28835 0 196200 -389.28835 -389.28835 -0.053949457 -0.11286328 -0.027707379 -0.021277715 -389.28835 0 196300 -389.28835 -389.28835 -0.0020863957 0.013586164 -0.017339375 -0.0025059761 -389.28835 0 196400 -389.28835 -389.28835 -0.00023496967 -0.00018289853 -0.00027588247 -0.00024612802 -389.28835 0 196481 -389.28835 -389.28835 2.5934447e-06 -2.0451816e-05 2.0393445e-05 7.8387046e-06 -389.28835 0 Loop time of 0.579374 on 1 procs for 547 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 = -389.287770867 -389.288351869 -389.288351869 Force two-norm initial, final = 0.346292 3.83451e-08 Force max component initial, final = 0.335454 2.46642e-08 Final line search alpha, max atom move = 1 2.46642e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4826 | 0.4826 | 0.4826 | 0.0 | 83.30 Neigh | 0.028856 | 0.028856 | 0.028856 | 0.0 | 4.98 Comm | 0.016676 | 0.016676 | 0.016676 | 0.0 | 2.88 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.09 Other | | 0.05062 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 196481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196481 -389.28194 -389.28194 88.966787 19.422821 27.42075 220.05679 -389.28194 0 196500 -389.28212 -389.28212 -40.048898 -7.9388283 -78.534054 -33.673813 -389.28212 0 196600 -389.28223 -389.28223 0.62215638 0.84608307 0.52585728 0.49452878 -389.28223 0 196700 -389.28223 -389.28223 0.17432167 0.20177443 0.16700245 0.15418814 -389.28223 0 196800 -389.28223 -389.28223 0.0058342423 0.027956118 0.097134457 -0.10758785 -389.28223 0 196900 -389.28223 -389.28223 0.0019806008 0.0021569325 0.0020120806 0.0017727894 -389.28223 0 197000 -389.28223 -389.28223 6.1359087e-05 8.1323825e-05 5.7083059e-05 4.5670378e-05 -389.28223 0 197100 -389.28223 -389.28223 4.6556676e-08 4.6490808e-08 6.822065e-09 8.6357155e-08 -389.28223 0 197200 -389.28223 -389.28223 1.7617208e-08 6.2740792e-08 4.6762098e-09 -1.4565377e-08 -389.28223 0 197204 -389.28223 -389.28223 -2.8618662e-08 -8.7871335e-09 4.5442913e-09 -8.1613145e-08 -389.28223 0 Loop time of 0.744433 on 1 procs for 723 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 = -389.281935682 -389.282226851 -389.282226851 Force two-norm initial, final = 0.269601 9.93346e-11 Force max component initial, final = 0.265385 9.84124e-11 Final line search alpha, max atom move = 1 9.84124e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63997 | 0.63997 | 0.63997 | 0.0 | 85.97 Neigh | 0.017887 | 0.017887 | 0.017887 | 0.0 | 2.40 Comm | 0.024893 | 0.024893 | 0.024893 | 0.0 | 3.34 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.10 Other | | 0.06078 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 197204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197204 -389.28534 -389.28534 54.484564 -20.203801 28.296478 155.36101 -389.28534 0 197300 -389.28547 -389.28547 -1.1778545 -3.9696594 -4.1391013 4.5751974 -389.28547 0 197400 -389.28547 -389.28547 0.0095190994 0.2615755 -0.040516316 -0.19250189 -389.28547 0 197500 -389.28547 -389.28547 0.0034388046 0.018425638 -0.0011657006 -0.0069435237 -389.28547 0 197600 -389.28547 -389.28547 -1.864157e-07 7.4200328e-06 3.9434367e-06 -1.1922717e-05 -389.28547 0 197700 -389.28547 -389.28547 9.2922767e-08 9.3145638e-08 1.0086798e-07 8.4754678e-08 -389.28547 0 197800 -389.28547 -389.28547 -9.9490139e-09 -4.2482077e-08 3.4013288e-08 -2.1378253e-08 -389.28547 0 197848 -389.28547 -389.28547 -2.0167157e-08 -2.8765923e-08 -4.9625504e-09 -2.6772997e-08 -389.28547 0 Loop time of 0.638032 on 1 procs for 644 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 = -389.285335119 -389.285472615 -389.285472615 Force two-norm initial, final = 0.193885 4.93613e-11 Force max component initial, final = 0.187391 3.47023e-11 Final line search alpha, max atom move = 1 3.47023e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54457 | 0.54457 | 0.54457 | 0.0 | 85.35 Neigh | 0.020262 | 0.020262 | 0.020262 | 0.0 | 3.18 Comm | 0.018611 | 0.018611 | 0.018611 | 0.0 | 2.92 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.10 Other | | 0.05384 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 197848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197848 -389.29698 -389.29698 21.485677 -55.757229 30.040739 90.173522 -389.29698 0 197900 -389.29711 -389.29711 0.28317946 0.36995027 -1.2168902 1.6964783 -389.29711 0 198000 -389.29711 -389.29711 -0.077257086 -0.08608884 -0.12494207 -0.020740352 -389.29711 0 198100 -389.29711 -389.29711 -0.044785286 -0.050477224 -0.026961731 -0.056916904 -389.29711 0 198200 -389.29711 -389.29711 -0.00052499701 -0.00066819136 -0.0020096268 0.0011028272 -389.29711 0 198300 -389.29711 -389.29711 -5.8272821e-08 -1.2373431e-06 8.050064e-07 2.5751823e-07 -389.29711 0 198400 -389.29711 -389.29711 3.2991068e-09 -2.5933032e-09 2.1150517e-09 1.0375572e-08 -389.29711 0 198420 -389.29711 -389.29711 1.3415198e-08 8.5755375e-09 1.5047192e-08 1.6622864e-08 -389.29711 0 Loop time of 0.561816 on 1 procs for 572 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 = -389.296980198 -389.297108038 -389.297108038 Force two-norm initial, final = 0.13876 3.40422e-11 Force max component initial, final = 0.108774 2.00499e-11 Final line search alpha, max atom move = 1 2.00499e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4907 | 0.4907 | 0.4907 | 0.0 | 87.34 Neigh | 0.0097735 | 0.0097735 | 0.0097735 | 0.0 | 1.74 Comm | 0.015085 | 0.015085 | 0.015085 | 0.0 | 2.68 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.10 Other | | 0.04558 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 198420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198420 -389.31545 -389.31545 -6.9964289 -82.791967 32.026648 29.776032 -389.31545 0 198500 -389.31566 -389.31566 0.34777485 0.33847891 0.33609278 0.36875285 -389.31566 0 198600 -389.31566 -389.31566 -0.00092103621 0.0039446603 -0.0075322922 0.00082452323 -389.31566 0 198700 -389.31566 -389.31566 -0.00030677094 -0.00033941384 -0.00029793136 -0.00028296762 -389.31566 0 198800 -389.31566 -389.31566 -9.1318656e-09 -1.0794182e-08 -7.4878042e-09 -9.1136104e-09 -389.31566 0 198900 -389.31566 -389.31566 -2.5501974e-08 1.4454835e-08 -6.713355e-08 -2.3827208e-08 -389.31566 0 198908 -389.31566 -389.31566 -3.5814884e-09 -5.6263048e-09 -1.7575595e-09 -3.3606008e-09 -389.31566 0 Loop time of 0.505041 on 1 procs for 488 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 = -389.315448539 -389.315656264 -389.315656264 Force two-norm initial, final = 0.124372 1.29522e-11 Force max component initial, final = 0.0998719 6.78782e-12 Final line search alpha, max atom move = 1 6.78782e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44388 | 0.44388 | 0.44388 | 0.0 | 87.89 Neigh | 0.0054028 | 0.0054028 | 0.0054028 | 0.0 | 1.07 Comm | 0.013225 | 0.013225 | 0.013225 | 0.0 | 2.62 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.10 Other | | 0.04191 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 198908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198908 -389.3387 -389.3387 -29.584422 -99.829271 33.164999 -22.088994 -389.3387 0 199000 -389.339 -389.339 -0.50761955 -2.3724318 0.82289101 0.026682155 -389.339 0 199100 -389.339 -389.339 -0.28340018 0.2591622 -0.9305481 -0.17881463 -389.339 0 199200 -389.339 -389.339 -0.5056698 -0.79930314 -0.077439305 -0.64026694 -389.339 0 199300 -389.339 -389.339 -0.0063457634 -0.0075274527 -0.024700436 0.013190599 -389.339 0 199400 -389.339 -389.339 -4.9846601e-05 -4.9786401e-05 -9.4416595e-05 -5.336808e-06 -389.339 0 199500 -389.339 -389.339 -6.5168784e-08 -2.1821784e-07 6.2263199e-07 -5.999205e-07 -389.339 0 199600 -389.339 -389.339 1.1918794e-09 -8.0742771e-09 1.1771537e-08 -1.2162131e-10 -389.339 0 199631 -389.339 -389.339 1.550626e-08 1.3993719e-08 1.0894368e-08 2.1630692e-08 -389.339 0 Loop time of 1.184 on 1 procs for 723 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 = -389.338700552 -389.338999536 -389.338999536 Force two-norm initial, final = 0.142601 3.94824e-11 Force max component initial, final = 0.120421 2.60911e-11 Final line search alpha, max atom move = 1 2.60911e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0156 | 1.0156 | 1.0156 | 0.0 | 85.78 Neigh | 0.0036039 | 0.0036039 | 0.0036039 | 0.0 | 0.30 Comm | 0.032302 | 0.032302 | 0.032302 | 0.0 | 2.73 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.07 Other | | 0.1315 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 199631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199631 -389.36394 -389.36394 -44.904569 -106.0726 33.115583 -61.756686 -389.36394 0 199700 -389.36427 -389.36427 -3.9834884 -6.7936947 -3.5482994 -1.6084713 -389.36427 0 199800 -389.36427 -389.36427 -0.17718751 -0.25524432 -0.20466537 -0.07165283 -389.36427 0 199900 -389.36427 -389.36427 -0.073826733 -0.10804178 -0.15743811 0.043999691 -389.36427 0 200000 -389.36427 -389.36427 0.0009413114 -0.019837769 0.011204583 0.011457121 -389.36427 0 200100 -389.36427 -389.36427 -0.002776171 -0.0026853106 -0.0022868062 -0.0033563963 -389.36427 0 200200 -389.36427 -389.36427 -1.2369203e-05 -8.1377756e-07 2.8080463e-05 -6.4374293e-05 -389.36427 0 200300 -389.36427 -389.36427 -3.2684215e-11 2.3448375e-07 5.5223142e-08 -2.8980495e-07 -389.36427 0 200400 -389.36427 -389.36427 -2.8026655e-09 -1.2177878e-08 1.3444401e-08 -9.6745203e-09 -389.36427 0 200451 -389.36427 -389.36427 5.1979651e-09 8.3808134e-09 1.1477935e-09 6.0652885e-09 -389.36427 0 Loop time of 0.886965 on 1 procs for 820 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 = -389.363937486 -389.364274754 -389.364274754 Force two-norm initial, final = 0.164661 1.40771e-11 Force max component initial, final = 0.127943 1.01094e-11 Final line search alpha, max atom move = 1 1.01094e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77541 | 0.77541 | 0.77541 | 0.0 | 87.42 Neigh | 0.0039597 | 0.0039597 | 0.0039597 | 0.0 | 0.45 Comm | 0.022693 | 0.022693 | 0.022693 | 0.0 | 2.56 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.10 Other | | 0.08387 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200451 -389.38766 -389.38766 -50.283849 -99.420897 32.309203 -83.739853 -389.38766 0 200500 -389.38794 -389.38794 -1.3889733 -3.8272938 -1.972524 1.6328979 -389.38794 0 200600 -389.38795 -389.38795 0.69142337 0.92821225 0.78373109 0.36232676 -389.38795 0 200700 -389.38795 -389.38795 0.00036791171 -0.00043579697 -0.00027457742 0.0018141095 -389.38795 0 200800 -389.38795 -389.38795 0.00010990377 0.0017310418 -0.00099423021 -0.00040710023 -389.38795 0 200900 -389.38795 -389.38795 -1.8883693e-07 -4.6591361e-07 -1.8831638e-06 1.7825667e-06 -389.38795 0 201000 -389.38795 -389.38795 5.9910753e-09 -7.0148816e-10 5.3914317e-09 1.3283282e-08 -389.38795 0 201011 -389.38795 -389.38795 3.0383197e-09 1.9728764e-09 7.8241148e-09 -6.8203203e-10 -389.38795 0 Loop time of 0.56812 on 1 procs for 560 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 = -389.387657473 -389.387947747 -389.387947747 Force two-norm initial, final = 0.170041 9.86389e-12 Force max component initial, final = 0.119909 9.43456e-12 Final line search alpha, max atom move = 1 9.43456e-12 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49007 | 0.49007 | 0.49007 | 0.0 | 86.26 Neigh | 0.011173 | 0.011173 | 0.011173 | 0.0 | 1.97 Comm | 0.016759 | 0.016759 | 0.016759 | 0.0 | 2.95 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.09 Other | | 0.04945 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 201011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201011 -389.40589 -389.40589 -44.745558 -81.123098 33.151477 -86.265052 -389.40589 0 201100 -389.40607 -389.40607 -0.25446429 0.025780957 -0.40971069 -0.37946313 -389.40607 0 201200 -389.40607 -389.40607 -0.17210981 -0.14871071 -0.098202607 -0.26941611 -389.40607 0 201300 -389.40607 -389.40607 -0.48196777 -0.71780167 -0.035416125 -0.69268553 -389.40607 0 201400 -389.40607 -389.40607 -0.067493501 -0.1117286 -0.053688718 -0.03706319 -389.40607 0 201500 -389.40607 -389.40607 -0.0001928732 0.0028368992 -0.0027460895 -0.00066942931 -389.40607 0 201600 -389.40607 -389.40607 -3.428416e-06 -3.6313557e-05 3.0480956e-05 -4.4526464e-06 -389.40607 0 201700 -389.40607 -389.40607 -9.3720263e-08 -9.0727592e-08 -9.0538428e-08 -9.9894769e-08 -389.40607 0 201740 -389.40607 -389.40607 -5.6799305e-08 -9.5972099e-08 3.0524707e-08 -1.0495052e-07 -389.40607 0 Loop time of 0.746783 on 1 procs for 729 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 = -389.405893661 -389.40606964 -389.40606964 Force two-norm initial, final = 0.1532 1.79272e-10 Force max component initial, final = 0.104033 1.26568e-10 Final line search alpha, max atom move = 1 1.26568e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64904 | 0.64904 | 0.64904 | 0.0 | 86.91 Neigh | 0.010721 | 0.010721 | 0.010721 | 0.0 | 1.44 Comm | 0.020948 | 0.020948 | 0.020948 | 0.0 | 2.81 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.10 Other | | 0.06521 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 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 : 201740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201740 -389.41458 -389.41458 -28.440633 -54.852482 38.543711 -69.013128 -389.41458 0 201800 -389.41464 -389.41464 -0.84458514 -5.7481563 3.6446736 -0.43027274 -389.41464 0 201900 -389.41464 -389.41464 -0.2242437 -0.2570824 -0.21692351 -0.19872519 -389.41464 0 202000 -389.41464 -389.41464 0.0022109272 -0.0072360291 0.059534522 -0.045665712 -389.41464 0 202100 -389.41464 -389.41464 -0.035661666 -0.039738903 -0.033649869 -0.033596227 -389.41464 0 202200 -389.41464 -389.41464 1.1644493e-05 -4.6885588e-06 5.923776e-05 -1.9615721e-05 -389.41464 0 202300 -389.41464 -389.41464 8.9887689e-06 -1.0434431e-05 1.6106583e-05 2.1294154e-05 -389.41464 0 202400 -389.41464 -389.41464 -4.8696146e-08 -4.9169952e-08 -5.2112413e-08 -4.4806072e-08 -389.41464 0 202475 -389.41464 -389.41464 1.5597863e-09 4.7093951e-09 4.9410432e-09 -4.9710795e-09 -389.41464 0 Loop time of 0.705551 on 1 procs for 735 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 = -389.41458195 -389.414637227 -389.414637227 Force two-norm initial, final = 0.117242 1.60898e-11 Force max component initial, final = 0.0832208 5.99466e-12 Final line search alpha, max atom move = 1 5.99466e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61639 | 0.61639 | 0.61639 | 0.0 | 87.36 Neigh | 0.0093608 | 0.0093608 | 0.0093608 | 0.0 | 1.33 Comm | 0.019214 | 0.019214 | 0.019214 | 0.0 | 2.72 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.10 Other | | 0.05978 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 202475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202475 -389.41008 -389.41008 -3.5181356 -27.202459 49.169089 -32.521037 -389.41008 0 202500 -389.41009 -389.41009 1.2097427 1.3289111 0.99086741 1.3094497 -389.41009 0 202600 -389.41009 -389.41009 0.044104179 0.021378846 -0.011460207 0.1223939 -389.41009 0 202700 -389.41009 -389.41009 0.066633152 0.223548 0.0014260601 -0.025074609 -389.41009 0 202800 -389.41009 -389.41009 0.0080779079 0.015634858 0.0041844022 0.0044144637 -389.41009 0 202900 -389.41009 -389.41009 2.60106e-05 -1.2937638e-05 8.1717621e-05 9.251818e-06 -389.41009 0 203000 -389.41009 -389.41009 3.6612007e-08 -5.3110022e-08 -1.6140986e-09 1.6456014e-07 -389.41009 0 203100 -389.41009 -389.41009 7.8307676e-09 -1.7155912e-08 -1.9067983e-08 5.9716197e-08 -389.41009 0 203138 -389.41009 -389.41009 -5.9978875e-09 -7.6697384e-09 1.9805656e-08 -3.012958e-08 -389.41009 0 Loop time of 0.656172 on 1 procs for 663 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 = -389.410075475 -389.410093948 -389.410093948 Force two-norm initial, final = 0.0795075 4.54843e-11 Force max component initial, final = 0.0592885 3.6332e-11 Final line search alpha, max atom move = 1 3.6332e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57726 | 0.57726 | 0.57726 | 0.0 | 87.97 Neigh | 0.0031018 | 0.0031018 | 0.0031018 | 0.0 | 0.47 Comm | 0.017597 | 0.017597 | 0.017597 | 0.0 | 2.68 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.10 Other | | 0.05742 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 203138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203138 -389.38972 -389.38972 26.783153 -5.683734 64.565448 21.467744 -389.38972 0 203200 -389.38989 -389.38989 0.18212836 -1.012366 0.46451863 1.0942325 -389.38989 0 203300 -389.38989 -389.38989 0.017718174 -0.015268405 0.021657413 0.046765513 -389.38989 0 203400 -389.38989 -389.38989 0.00046107524 0.00050743576 0.00038950139 0.00048628857 -389.38989 0 203500 -389.38989 -389.38989 -2.0457923e-05 -2.1090272e-05 -2.1355167e-05 -1.892833e-05 -389.38989 0 203589 -389.38989 -389.38989 -2.3306922e-10 8.6758198e-09 -5.3396684e-09 -4.0353591e-09 -389.38989 0 Loop time of 0.432879 on 1 procs for 451 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 = -389.389715031 -389.389887012 -389.389887012 Force two-norm initial, final = 0.0945347 1.5391e-11 Force max component initial, final = 0.0778532 1.04624e-11 Final line search alpha, max atom move = 1 1.04624e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38013 | 0.38013 | 0.38013 | 0.0 | 87.82 Neigh | 0.0024469 | 0.0024469 | 0.0024469 | 0.0 | 0.57 Comm | 0.01194 | 0.01194 | 0.01194 | 0.0 | 2.76 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.10 Other | | 0.03784 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 203589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203589 -389.3524 -389.3524 62.052905 10.140256 83.641243 92.377217 -389.3524 0 203600 -389.35296 -389.35296 15.601987 19.890325 12.698007 14.217629 -389.35296 0 203700 -389.35304 -389.35304 0.7331484 0.84064757 0.14584021 1.2129574 -389.35304 0 203800 -389.35304 -389.35304 0.60664523 -0.004139154 0.0089263457 1.8151485 -389.35304 0 203900 -389.35304 -389.35304 0.10100189 0.1889211 0.22952385 -0.11543927 -389.35304 0 204000 -389.35304 -389.35304 -0.00054515455 -0.0011781671 -0.00074005365 0.00028275705 -389.35304 0 204100 -389.35304 -389.35304 -0.00011450736 -0.00021871866 -0.00011366691 -1.1136499e-05 -389.35304 0 204200 -389.35304 -389.35304 -9.6187254e-08 -1.6408563e-07 -4.6259538e-09 -1.1985018e-07 -389.35304 0 204300 -389.35304 -389.35304 5.1382696e-08 6.413155e-08 4.3869721e-08 4.6146816e-08 -389.35304 0 204302 -389.35304 -389.35304 2.192399e-09 -5.7235442e-09 4.1033917e-09 8.1973494e-09 -389.35304 0 Loop time of 0.704846 on 1 procs for 713 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 = -389.35240252 -389.353036352 -389.353036352 Force two-norm initial, final = 0.17221 1.63104e-11 Force max component initial, final = 0.111394 9.88513e-12 Final line search alpha, max atom move = 1 9.88513e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6104 | 0.6104 | 0.6104 | 0.0 | 86.60 Neigh | 0.013849 | 0.013849 | 0.013849 | 0.0 | 1.96 Comm | 0.019762 | 0.019762 | 0.019762 | 0.0 | 2.80 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.09 Other | | 0.06003 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 204302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204302 -389.29913 -389.29913 106.63864 33.561572 104.9276 181.42674 -389.29913 0 204400 -389.30064 -389.30064 -8.176103 0.13246768 -15.027501 -9.6332759 -389.30064 0 204500 -389.30067 -389.30067 -3.3384643 -0.26419449 -4.2008144 -5.5503841 -389.30067 0 204600 -389.30067 -389.30067 -3.0193156 -0.59969412 -5.1522933 -3.3059594 -389.30067 0 204700 -389.30068 -389.30068 1.1102726 0.26074632 1.9850868 1.0849846 -389.30068 0 204800 -389.30068 -389.30068 -0.096618541 0.42993236 -0.18209442 -0.53769357 -389.30068 0 204900 -389.30068 -389.30068 -0.048452708 0.17242592 -0.29907723 -0.018706818 -389.30068 0 205000 -389.30068 -389.30068 0.13981247 0.12374616 0.10652846 0.18916278 -389.30068 0 205100 -389.30068 -389.30068 0.00025052978 0.00013517581 7.5642169e-05 0.00054077135 -389.30068 0 205200 -389.30068 -389.30068 -6.5425019e-05 -7.0527649e-05 -7.4289809e-05 -5.14576e-05 -389.30068 0 205300 -389.30068 -389.30068 8.0176815e-09 3.5586772e-08 1.9435214e-09 -1.3477249e-08 -389.30068 0 205400 -389.30068 -389.30068 -1.492474e-08 -2.5084711e-08 7.7474339e-09 -2.7436944e-08 -389.30068 0 205413 -389.30068 -389.30068 1.5923481e-09 -1.3978643e-09 5.2444009e-09 9.3050776e-10 -389.30068 0 Loop time of 1.15657 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 = -389.299132897 -389.300680805 -389.300680805 Force two-norm initial, final = 0.283669 8.93779e-12 Force max component initial, final = 0.218803 6.32536e-12 Final line search alpha, max atom move = 1 6.32536e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96944 | 0.96944 | 0.96944 | 0.0 | 83.82 Neigh | 0.055966 | 0.055966 | 0.055966 | 0.0 | 4.84 Comm | 0.034038 | 0.034038 | 0.034038 | 0.0 | 2.94 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.10 Other | | 0.09578 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205413 -389.23349 -389.23349 161.49391 74.413451 126.16599 283.9023 -389.23349 0 205500 -389.2365 -389.2365 4.4659866 4.1438078 3.259569 5.994583 -389.2365 0 205600 -389.23654 -389.23654 -0.89822699 -1.5596848 -0.26392225 -0.87107387 -389.23654 0 205700 -389.23654 -389.23654 -0.34940436 -0.002794662 -0.58326282 -0.4621556 -389.23654 0 205800 -389.23654 -389.23654 -0.11177893 -1.4227749 0.080336572 1.0071015 -389.23654 0 205900 -389.23654 -389.23654 0.013471004 0.052258725 0.030424108 -0.04226982 -389.23654 0 205966 -389.23654 -389.23654 0.0069256079 0.0063102139 0.0089055454 0.0055610642 -389.23654 0 Loop time of 0.602077 on 1 procs for 553 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 = -389.233491355 -389.236536346 -389.236536346 Force two-norm initial, final = 0.417705 1.48792e-05 Force max component initial, final = 0.342466 1.07448e-05 Final line search alpha, max atom move = 1 1.07448e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50392 | 0.50392 | 0.50392 | 0.0 | 83.70 Neigh | 0.03521 | 0.03521 | 0.03521 | 0.0 | 5.85 Comm | 0.016504 | 0.016504 | 0.016504 | 0.0 | 2.74 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.09 Other | | 0.04581 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 205966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205966 -389.16194 -389.16194 221.43599 129.51395 144.22717 390.56684 -389.16194 0 206000 -389.16656 -389.16656 31.466734 118.76391 -41.804671 17.440958 -389.16656 0 206100 -389.16705 -389.16705 -0.088744829 -1.45599 -3.6804614 4.8702169 -389.16705 0 206200 -389.16707 -389.16707 -0.26857554 -0.50866514 -0.10297572 -0.19408577 -389.16707 0 206300 -389.16707 -389.16707 0.098848781 0.37089194 -0.21978551 0.14543991 -389.16707 0 206400 -389.16707 -389.16707 -0.00017629072 -0.00089863135 -6.3390724e-05 0.00043314991 -389.16707 0 206500 -389.16707 -389.16707 -5.7266103e-05 -0.0001242361 5.4494257e-05 -0.00010205647 -389.16707 0 206600 -389.16707 -389.16707 3.1341992e-07 4.2227722e-07 3.2449883e-07 1.9348371e-07 -389.16707 0 206642 -389.16707 -389.16707 -7.3831192e-09 1.0138877e-08 -2.3383007e-08 -8.9052274e-09 -389.16707 0 Loop time of 0.712401 on 1 procs for 676 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161936162 -389.167072476 -389.167072476 Force two-norm initial, final = 0.561514 3.40718e-11 Force max component initial, final = 0.4713 2.82269e-11 Final line search alpha, max atom move = 1 2.82269e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58906 | 0.58906 | 0.58906 | 0.0 | 82.69 Neigh | 0.043209 | 0.043209 | 0.043209 | 0.0 | 6.07 Comm | 0.020958 | 0.020958 | 0.020958 | 0.0 | 2.94 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.09 Other | | 0.0584 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 97 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206642 -389.0933 -389.0933 279.62855 193.8389 155.49447 489.5523 -389.0933 0 206700 -389.10062 -389.10062 2.3033217 -4.6884668 5.2535761 6.3448558 -389.10062 0 206800 -389.10087 -389.10087 0.17638515 -0.5298978 1.9807889 -0.92173561 -389.10087 0 206900 -389.10088 -389.10088 0.76565327 2.3136404 -0.10147048 0.084789868 -389.10088 0 207000 -389.10088 -389.10088 -5.4682517 -5.5343409 -4.8201373 -6.050277 -389.10088 0 207100 -389.10088 -389.10088 0.010084558 0.046439871 0.098054415 -0.11424061 -389.10088 0 207200 -389.10088 -389.10088 0.00010003559 0.0010113198 -0.00023724547 -0.00047396754 -389.10088 0 207300 -389.10088 -389.10088 2.2267239e-05 1.5141105e-05 1.9620452e-05 3.2040162e-05 -389.10088 0 207338 -389.10088 -389.10088 3.3838718e-06 -2.8440689e-07 9.3568972e-06 1.0791251e-06 -389.10088 0 Loop time of 0.732035 on 1 procs for 696 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 = -389.093300143 -389.100876517 -389.100876517 Force two-norm initial, final = 0.699129 1.25719e-08 Force max component initial, final = 0.59105 1.13034e-08 Final line search alpha, max atom move = 1 1.13034e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60677 | 0.60677 | 0.60677 | 0.0 | 82.89 Neigh | 0.043944 | 0.043944 | 0.043944 | 0.0 | 6.00 Comm | 0.021434 | 0.021434 | 0.021434 | 0.0 | 2.93 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.09 Other | | 0.05906 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 101 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 : 207338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207338 -389.03718 -389.03718 327.35586 259.3534 156.61412 566.10007 -389.03718 0 207400 -389.04653 -389.04653 29.356839 1.0568222 52.626298 34.387398 -389.04653 0 207500 -389.04685 -389.04685 7.6045812 12.43089 6.4907544 3.8920989 -389.04685 0 207600 -389.04686 -389.04686 1.790464 2.0855302 0.57546622 2.7103955 -389.04686 0 207700 -389.04687 -389.04687 -0.52878226 -1.8306664 2.0160493 -1.7717297 -389.04687 0 207800 -389.04687 -389.04687 0.2037144 -0.2364796 0.57171764 0.27590517 -389.04687 0 207900 -389.04687 -389.04687 0.015758002 0.028674106 -0.00094414694 0.019544046 -389.04687 0 208000 -389.04687 -389.04687 0.011539468 0.02106554 0.0040504146 0.0095024492 -389.04687 0 208085 -389.04687 -389.04687 -0.00056941719 -0.00050474453 -0.00050833347 -0.00069517358 -389.04687 0 Loop time of 0.771554 on 1 procs for 747 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 = -389.037176838 -389.046867447 -389.046867447 Force two-norm initial, final = 0.810477 3.26907e-06 Force max component initial, final = 0.683937 8.62126e-07 Final line search alpha, max atom move = 1 8.62126e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64148 | 0.64148 | 0.64148 | 0.0 | 83.14 Neigh | 0.042939 | 0.042939 | 0.042939 | 0.0 | 5.57 Comm | 0.022509 | 0.022509 | 0.022509 | 0.0 | 2.92 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.09 Other | | 0.06376 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208085 -389.00097 -389.00097 354.33413 313.3927 145.66697 603.94272 -389.00097 0 208100 -389.00898 -389.00898 55.109555 55.776636 56.86974 52.682291 -389.00898 0 208200 -389.01132 -389.01132 -2.7567108 -23.024444 -2.1312387 16.88555 -389.01132 0 208300 -389.01141 -389.01141 1.3528495 1.2298852 1.6169555 1.2117078 -389.01141 0 208400 -389.01141 -389.01141 -0.26367915 -0.42447719 -0.21796449 -0.14859577 -389.01141 0 208500 -389.01141 -389.01141 -0.20875834 -0.18922387 -0.23856599 -0.19848515 -389.01141 0 208600 -389.01141 -389.01141 -0.0012237606 -0.00077123715 -0.0019518411 -0.00094820362 -389.01141 0 208700 -389.01141 -389.01141 -9.7732037e-06 -4.4780514e-05 4.5977318e-05 -3.0516414e-05 -389.01141 0 208800 -389.01141 -389.01141 -2.6624121e-07 -3.5527674e-07 -9.9683741e-08 -3.4376315e-07 -389.01141 0 208900 -389.01141 -389.01141 -4.1831938e-09 3.6758548e-09 -1.5725342e-08 -5.0009415e-10 -389.01141 0 209000 -389.01141 -389.01141 -1.6691495e-08 -9.2866832e-09 -1.7442631e-08 -2.3345172e-08 -389.01141 0 209091 -389.01141 -389.01141 3.5727866e-08 5.3861369e-08 4.1285762e-08 1.2036466e-08 -389.01141 0 Loop time of 1.01107 on 1 procs for 1006 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 = -389.000966898 -389.011409846 -389.011409846 Force two-norm initial, final = 0.872146 9.00751e-11 Force max component initial, final = 0.730268 6.51812e-11 Final line search alpha, max atom move = 1 6.51812e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85091 | 0.85091 | 0.85091 | 0.0 | 84.16 Neigh | 0.045238 | 0.045238 | 0.045238 | 0.0 | 4.47 Comm | 0.029547 | 0.029547 | 0.029547 | 0.0 | 2.92 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.09 Other | | 0.08424 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 112 Dangerous builds = 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 : 209091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209091 -388.98652 -388.98652 352.64613 342.18946 123.98309 591.76584 -388.98652 0 209100 -388.99274 -388.99274 -126.34836 -192.07872 -136.98144 -49.984918 -388.99274 0 209200 -388.9957 -388.9957 -9.4031952 -21.752541 2.6612775 -9.1183219 -388.9957 0 209300 -388.99573 -388.99573 -0.3565672 -0.45088424 -0.31841113 -0.30040623 -388.99573 0 209400 -388.99573 -388.99573 -1.023275 -1.2049834 -0.83141873 -1.0334229 -388.99573 0 209500 -388.99573 -388.99573 0.0075125557 0.00052733772 0.01052196 0.011488369 -388.99573 0 209600 -388.99573 -388.99573 3.3239409e-06 4.8632588e-06 1.0224105e-06 4.0861533e-06 -388.99573 0 209700 -388.99573 -388.99573 1.1988613e-07 1.3236714e-07 9.6409372e-08 1.3088187e-07 -388.99573 0 209800 -388.99573 -388.99573 2.9588274e-08 3.5326783e-08 3.2651671e-08 2.0786367e-08 -388.99573 0 209811 -388.99573 -388.99573 1.7286807e-08 1.7960607e-08 1.7493308e-08 1.6406505e-08 -388.99573 0 Loop time of 0.768875 on 1 procs for 720 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 = -388.986519469 -388.995732055 -388.995732055 Force two-norm initial, final = 0.865904 3.67977e-11 Force max component initial, final = 0.716197 2.17523e-11 Final line search alpha, max atom move = 1 2.17523e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6393 | 0.6393 | 0.6393 | 0.0 | 83.15 Neigh | 0.042212 | 0.042212 | 0.042212 | 0.0 | 5.49 Comm | 0.022905 | 0.022905 | 0.022905 | 0.0 | 2.98 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.09 Other | | 0.06356 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 87 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209811 -388.9893 -388.9893 322.28669 338.73133 96.319019 531.80973 -388.9893 0 209900 -388.99577 -388.99577 -6.8071654 -1.0254413 -17.367797 -2.0282581 -388.99577 0 210000 -388.99594 -388.99594 -0.50479672 0.18526264 2.1049799 -3.8046326 -388.99594 0 210100 -388.99595 -388.99595 0.41860379 0.41621886 0.4154474 0.42414512 -388.99595 0 210200 -388.99595 -388.99595 0.057113952 0.058707222 0.033669634 0.078965 -388.99595 0 210300 -388.99595 -388.99595 0.040879935 0.019537474 0.054994564 0.048107768 -388.99595 0 210400 -388.99595 -388.99595 0.00095124458 0.00099821457 0.0012107921 0.00064472703 -388.99595 0 210500 -388.99595 -388.99595 0.00012300177 0.00057392388 -0.00043040479 0.00022548623 -388.99595 0 210600 -388.99595 -388.99595 -3.8938527e-08 3.8012744e-08 -1.6322277e-07 8.3944484e-09 -388.99595 0 210700 -388.99595 -388.99595 2.9138572e-08 4.3098669e-09 4.7839702e-08 3.5266147e-08 -388.99595 0 210771 -388.99595 -388.99595 -4.2624483e-09 -4.2275502e-09 -8.2716918e-10 -7.7326256e-09 -388.99595 0 Loop time of 1.01844 on 1 procs for 960 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 = -388.989303039 -388.995945573 -388.995945573 Force two-norm initial, final = 0.791585 1.2192e-11 Force max component initial, final = 0.644193 9.36676e-12 Final line search alpha, max atom move = 1 9.36676e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84604 | 0.84604 | 0.84604 | 0.0 | 83.07 Neigh | 0.057005 | 0.057005 | 0.057005 | 0.0 | 5.60 Comm | 0.029584 | 0.029584 | 0.029584 | 0.0 | 2.90 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.09 Other | | 0.08468 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 127 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 : 210771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210771 -389.00165 -389.00165 270.19067 304.73772 67.685156 438.14914 -389.00165 0 210800 -389.00521 -389.00521 -7.5835949 -9.0774426 -17.458454 3.7851117 -389.00521 0 210900 -389.00564 -389.00564 7.8465704 11.639425 6.1011383 5.7991474 -389.00564 0 211000 -389.00565 -389.00565 0.71978319 0.39254544 0.79164015 0.97516398 -389.00565 0 211100 -389.00565 -389.00565 -0.15279511 -0.1540356 -0.13978837 -0.16456136 -389.00565 0 211200 -389.00565 -389.00565 8.4615856e-07 6.9074286e-07 6.0755555e-07 1.2401773e-06 -389.00565 0 211300 -389.00565 -389.00565 1.7466148e-07 1.9125771e-07 1.5999784e-07 1.727289e-07 -389.00565 0 211400 -389.00565 -389.00565 4.9700754e-09 4.2686968e-09 8.5339267e-09 2.1076027e-09 -389.00565 0 211407 -389.00565 -389.00565 4.2282173e-09 8.9012872e-09 2.5011862e-09 1.2821785e-09 -389.00565 0 Loop time of 0.616497 on 1 procs for 636 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 = -389.001654609 -389.005646995 -389.005646995 Force two-norm initial, final = 0.665568 1.25473e-11 Force max component initial, final = 0.531127 1.07939e-11 Final line search alpha, max atom move = 1 1.07939e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5278 | 0.5278 | 0.5278 | 0.0 | 85.61 Neigh | 0.018987 | 0.018987 | 0.018987 | 0.0 | 3.08 Comm | 0.01764 | 0.01764 | 0.01764 | 0.0 | 2.86 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.10 Other | | 0.05133 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 43 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211407 -389.01654 -389.01654 204.39414 246.74093 40.735529 325.70597 -389.01654 0 211500 -389.0184 -389.0184 -6.4076809 -1.8911005 -3.4598112 -13.872131 -389.0184 0 211600 -389.01853 -389.01853 0.54555098 0.50061863 -1.5558614 2.6918957 -389.01853 0 211700 -389.01853 -389.01853 0.30024071 0.4246305 0.2182165 0.25787512 -389.01853 0 211800 -389.01853 -389.01853 -0.0026478634 0.0050912244 -0.019619642 0.0065848272 -389.01853 0 211900 -389.01853 -389.01853 -8.6114533e-05 -0.0013089741 0.00046917369 0.00058145678 -389.01853 0 212000 -389.01853 -389.01853 -7.2597068e-06 -9.1829052e-06 -3.9798902e-05 2.7202687e-05 -389.01853 0 212100 -389.01853 -389.01853 -1.0010951e-07 -6.1434229e-07 -1.6941266e-08 3.3095502e-07 -389.01853 0 212110 -389.01853 -389.01853 -2.2595211e-08 -8.472522e-07 5.1257875e-08 7.2820869e-07 -389.01853 0 Loop time of 0.739492 on 1 procs for 703 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 = -389.016540332 -389.018533062 -389.018533062 Force two-norm initial, final = 0.506949 1.60623e-09 Force max component initial, final = 0.395042 1.02782e-09 Final line search alpha, max atom move = 1 1.02782e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61449 | 0.61449 | 0.61449 | 0.0 | 83.10 Neigh | 0.0422 | 0.0422 | 0.0422 | 0.0 | 5.71 Comm | 0.02072 | 0.02072 | 0.02072 | 0.0 | 2.80 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.09 Other | | 0.06133 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 97 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212110 -389.02894 -389.02894 133.12868 174.12095 16.425266 208.83982 -389.02894 0 212200 -389.0297 -389.0297 -2.0571004 -2.6953839 -1.7009622 -1.7749549 -389.0297 0 212300 -389.02971 -389.02971 -0.77445588 -1.1201383 0.0029175761 -1.2061469 -389.02971 0 212400 -389.02971 -389.02971 -0.58755948 -1.0371842 -0.74200873 0.016514509 -389.02971 0 212500 -389.02971 -389.02971 0.6737961 0.67386179 0.913006 0.43452051 -389.02971 0 212600 -389.02971 -389.02971 0.00013645148 0.00072526697 -8.1421238e-05 -0.00023449131 -389.02971 0 212700 -389.02971 -389.02971 5.9052615e-06 6.1975188e-06 5.4076677e-06 6.1105981e-06 -389.02971 0 212800 -389.02971 -389.02971 2.2889578e-08 5.2407065e-08 -6.3062582e-08 7.9324252e-08 -389.02971 0 212897 -389.02971 -389.02971 8.8758763e-10 -2.639402e-10 2.413368e-09 5.1333514e-10 -389.02971 0 Loop time of 0.82655 on 1 procs for 787 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 = -389.028941457 -389.029707228 -389.029707228 Force two-norm initial, final = 0.335733 5.4177e-12 Force max component initial, final = 0.253395 2.92929e-12 Final line search alpha, max atom move = 1 2.92929e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71942 | 0.71942 | 0.71942 | 0.0 | 87.04 Neigh | 0.019243 | 0.019243 | 0.019243 | 0.0 | 2.33 Comm | 0.021752 | 0.021752 | 0.021752 | 0.0 | 2.63 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.09 Other | | 0.06525 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 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 : 212897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212897 -389.03584 -389.03584 61.552238 95.199589 -5.1583969 94.615522 -389.03584 0 212900 -389.03585 -389.03585 21.41137 21.434668 21.05802 21.741422 -389.03585 0 213000 -389.03599 -389.03599 2.776441 0.26770076 4.4459576 3.6156647 -389.03599 0 213100 -389.03599 -389.03599 1.4338477 2.0380451 1.9917529 0.27174514 -389.03599 0 213200 -389.03599 -389.03599 0.27261431 0.78151636 -0.0087858378 0.045112404 -389.03599 0 213300 -389.03599 -389.03599 0.10814458 0.33668121 -0.06251746 0.050269987 -389.03599 0 213400 -389.03599 -389.03599 0.13853756 0.058706153 0.21999325 0.13691327 -389.03599 0 213500 -389.03599 -389.03599 0.01488712 0.023955894 0.01649486 0.0042106044 -389.03599 0 213600 -389.03599 -389.03599 0.0027983582 0.0024332717 -0.0030100474 0.0089718503 -389.03599 0 213700 -389.03599 -389.03599 -1.3995782e-05 2.7827846e-05 7.8177972e-05 -0.00014799316 -389.03599 0 213800 -389.03599 -389.03599 -2.2302896e-08 -6.0074681e-07 -3.0460376e-07 8.3844188e-07 -389.03599 0 213900 -389.03599 -389.03599 -9.1014246e-10 3.2355008e-09 -3.5223495e-09 -2.4435787e-09 -389.03599 0 213923 -389.03599 -389.03599 1.62638e-09 6.1405803e-09 5.5220839e-10 -1.8136486e-09 -389.03599 0 Loop time of 1.00031 on 1 procs for 1026 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 = -389.035836479 -389.0359906 -389.0359906 Force two-norm initial, final = 0.165128 9.76197e-12 Force max component initial, final = 0.115537 7.45252e-12 Final line search alpha, max atom move = 1 7.45252e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87127 | 0.87127 | 0.87127 | 0.0 | 87.10 Neigh | 0.015317 | 0.015317 | 0.015317 | 0.0 | 1.53 Comm | 0.027541 | 0.027541 | 0.027541 | 0.0 | 2.75 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.10 Other | | 0.085 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 167.31 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 : 213923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213923 -389.03583 -389.03583 -7.6597892 15.659221 -24.893035 -13.745553 -389.03583 0 214000 -389.03584 -389.03584 0.41123225 0.42983718 0.6087572 0.19510237 -389.03584 0 214100 -389.03584 -389.03584 0.018705956 0.050209108 0.030788051 -0.02487929 -389.03584 0 214200 -389.03584 -389.03584 -0.012800845 -0.02914532 -0.0012307768 -0.0080264381 -389.03584 0 214300 -389.03584 -389.03584 0.00036159763 0.00047108885 0.0004766489 0.00013705513 -389.03584 0 214400 -389.03584 -389.03584 -1.5124198e-06 4.1697279e-06 -7.2040015e-06 -1.5029856e-06 -389.03584 0 214500 -389.03584 -389.03584 -1.4728374e-09 5.9162086e-10 -4.4756488e-09 -5.3448415e-10 -389.03584 0 214517 -389.03584 -389.03584 8.5869905e-10 -8.618672e-10 -1.0358078e-09 4.4737722e-09 -389.03584 0 Loop time of 0.563064 on 1 procs for 594 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 = -389.035831395 -389.035835675 -389.035835675 Force two-norm initial, final = 0.0396129 6.38467e-12 Force max component initial, final = 0.0302141 5.43007e-12 Final line search alpha, max atom move = 1 5.43007e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49674 | 0.49674 | 0.49674 | 0.0 | 88.22 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.14 Comm | 0.01535 | 0.01535 | 0.01535 | 0.0 | 2.73 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.11 Other | | 0.04946 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19394 ave 19394 max 19394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19394 Ave neighs/atom = 167.19 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 : 214517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214517 -389.02899 -389.02899 -75.853227 -63.639691 -44.426392 -119.4936 -389.02899 0 214600 -389.02924 -389.02924 -0.79388694 0.74638857 -0.9883055 -2.1397439 -389.02924 0 214700 -389.02924 -389.02924 -1.280107 -0.47888964 -2.4318198 -0.92961168 -389.02924 0 214800 -389.02924 -389.02924 -0.39029515 -0.77219677 -0.0026981459 -0.39599054 -389.02924 0 214900 -389.02924 -389.02924 0.20484443 0.26890651 0.18607752 0.15954926 -389.02924 0 215000 -389.02924 -389.02924 -0.077171161 -0.014555455 -0.14067673 -0.076281297 -389.02924 0 215100 -389.02924 -389.02924 -0.023012713 -0.083082196 0.031935296 -0.017891238 -389.02924 0 215200 -389.02924 -389.02924 -0.017355854 -0.014866208 -0.018145901 -0.019055453 -389.02924 0 215300 -389.02924 -389.02924 9.1203862e-06 -0.00046218339 0.00032942305 0.00016012149 -389.02924 0 215400 -389.02924 -389.02924 -9.8771031e-07 3.4006062e-06 -7.0248993e-06 6.6116219e-07 -389.02924 0 215500 -389.02924 -389.02924 2.5225682e-09 1.943231e-09 4.0324139e-09 1.5920599e-09 -389.02924 0 215526 -389.02924 -389.02924 -3.1976004e-09 -3.4390244e-09 -2.4441149e-09 -3.7096621e-09 -389.02924 0 Loop time of 0.990419 on 1 procs for 1009 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 = -389.028993239 -389.029244225 -389.029244225 Force two-norm initial, final = 0.1762 8.572e-12 Force max component initial, final = 0.145034 4.50253e-12 Final line search alpha, max atom move = 1 4.50253e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.861 | 0.861 | 0.861 | 0.0 | 86.93 Neigh | 0.012825 | 0.012825 | 0.012825 | 0.0 | 1.29 Comm | 0.028138 | 0.028138 | 0.028138 | 0.0 | 2.84 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.09 Other | | 0.08728 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 215526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215526 -389.01683 -389.01683 -143.74108 -141.49613 -64.893444 -224.83366 -389.01683 0 215600 -389.01774 -389.01774 -2.6635709 -7.5528543 -0.014952972 -0.42290529 -389.01774 0 215700 -389.01775 -389.01775 -2.7862394 -2.56733 -1.9477401 -3.843648 -389.01775 0 215800 -389.01776 -389.01776 -2.8841321 -3.7921574 -3.3647639 -1.4954748 -389.01776 0 215900 -389.01777 -389.01777 -5.2964092 -2.0333192 -8.41385 -5.4420585 -389.01777 0 216000 -389.01777 -389.01777 -0.48500726 -0.2946648 -0.67556738 -0.4847896 -389.01777 0 216100 -389.01777 -389.01777 -0.070295942 -0.058065687 -0.078060091 -0.074762048 -389.01777 0 216189 -389.01777 -389.01777 0.00017252527 0.0012522949 -0.00023136085 -0.00050335823 -389.01777 0 Loop time of 0.681424 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016826652 -389.017769561 -389.017769561 Force two-norm initial, final = 0.337952 1.80204e-06 Force max component initial, final = 0.272853 1.51945e-06 Final line search alpha, max atom move = 1 1.51945e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57663 | 0.57663 | 0.57663 | 0.0 | 84.62 Neigh | 0.026343 | 0.026343 | 0.026343 | 0.0 | 3.87 Comm | 0.019344 | 0.019344 | 0.019344 | 0.0 | 2.84 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.09 Other | | 0.05836 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 216189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216189 -389.00244 -389.00244 -210.79749 -214.11692 -86.59869 -331.67687 -389.00244 0 216200 -389.00397 -389.00397 8.8782627 -35.732421 32.553572 29.813638 -389.00397 0 216300 -389.00466 -389.00466 -0.86063647 0.47687854 -3.4226855 0.36389753 -389.00466 0 216400 -389.00467 -389.00467 -1.0939642 -1.1253386 -0.88129271 -1.2752613 -389.00467 0 216500 -389.00467 -389.00467 -0.011196197 -0.019019457 -0.062500795 0.047931661 -389.00467 0 216600 -389.00467 -389.00467 -0.0018740222 -0.004465415 -0.027367404 0.026210753 -389.00467 0 216700 -389.00467 -389.00467 0.0011911653 0.00081015547 0.00063194568 0.0021313948 -389.00467 0 216800 -389.00467 -389.00467 0.00018736798 0.00027947558 0.00018338211 9.9246254e-05 -389.00467 0 216900 -389.00467 -389.00467 1.7915789e-06 2.7723472e-06 1.9181634e-06 6.842262e-07 -389.00467 0 216981 -389.00467 -389.00467 -2.3186978e-09 -3.1655956e-09 7.889189e-09 -1.1679687e-08 -389.00467 0 Loop time of 0.802071 on 1 procs for 792 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 = -389.002435029 -389.004667304 -389.004667304 Force two-norm initial, final = 0.499551 2.5119e-11 Force max component initial, final = 0.402408 1.41701e-11 Final line search alpha, max atom move = 1 1.41701e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68359 | 0.68359 | 0.68359 | 0.0 | 85.23 Neigh | 0.025252 | 0.025252 | 0.025252 | 0.0 | 3.15 Comm | 0.022709 | 0.022709 | 0.022709 | 0.0 | 2.83 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.10 Other | | 0.06955 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 216981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216981 -388.99083 -388.99083 -276.90318 -277.93404 -110.33083 -442.44466 -388.99083 0 217000 -388.99421 -388.99421 49.798465 59.258553 26.245389 63.891452 -388.99421 0 217100 -388.99517 -388.99517 -28.506717 -22.082056 1.4267213 -64.864817 -388.99517 0 217200 -388.9952 -388.9952 -0.40347809 -0.70194806 -1.6062192 1.097733 -388.9952 0 217300 -388.9952 -388.9952 1.4066653 0.72022635 2.0424247 1.4573449 -388.9952 0 217400 -388.9952 -388.9952 -0.012653103 -0.0081172254 -0.011704168 -0.018137915 -388.9952 0 217500 -388.9952 -388.9952 -0.00027386011 0.01051243 0.0099127774 -0.021246788 -388.9952 0 217600 -388.9952 -388.9952 0.00066587673 0.00096128322 0.0011072295 -7.0882495e-05 -388.9952 0 217700 -388.9952 -388.9952 0.00038208995 0.00039248337 0.00039452271 0.00035926379 -388.9952 0 217800 -388.9952 -388.9952 -2.495632e-08 1.4498673e-07 3.4717657e-08 -2.5457335e-07 -388.9952 0 217896 -388.9952 -388.9952 8.3023099e-10 6.0367558e-10 -4.8266537e-10 2.3696828e-09 -388.9952 0 Loop time of 0.941632 on 1 procs for 915 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 = -388.990834291 -388.995204742 -388.995204742 Force two-norm initial, final = 0.660401 4.46445e-12 Force max component initial, final = 0.53657 2.87377e-12 Final line search alpha, max atom move = 1 2.87377e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7825 | 0.7825 | 0.7825 | 0.0 | 83.10 Neigh | 0.052655 | 0.052655 | 0.052655 | 0.0 | 5.59 Comm | 0.027697 | 0.027697 | 0.027697 | 0.0 | 2.94 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.10 Other | | 0.07763 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217896 -388.98925 -388.98925 -340.73132 -328.81632 -136.67483 -556.70281 -388.98925 0 217900 -388.99114 -388.99114 -545.69605 -365.61973 -1184.3186 -87.149812 -388.99114 0 218000 -388.99663 -388.99663 -17.873764 -13.51282 -16.832845 -23.275627 -388.99663 0 218100 -388.99678 -388.99678 -0.2285122 -0.17259611 -0.13046142 -0.38247908 -388.99678 0 218200 -388.99678 -388.99678 -0.27151035 -0.81995056 0.31611132 -0.3106918 -388.99678 0 218300 -388.99678 -388.99678 -0.10455711 -0.019181532 0.13121044 -0.42570022 -388.99678 0 218400 -388.99678 -388.99678 -0.54070893 -0.34055574 -0.86037608 -0.42119496 -388.99678 0 218500 -388.99678 -388.99678 -0.015613662 -0.066620545 -0.056703596 0.076483154 -388.99678 0 218600 -388.99678 -388.99678 0.016259355 -0.018383863 0.063792873 0.0033690536 -388.99678 0 218700 -388.99678 -388.99678 0.00015153904 -0.001830443 -9.2373298e-05 0.0023774334 -388.99678 0 218800 -388.99678 -388.99678 -0.00014684359 -0.00014161964 -0.00015050055 -0.00014841059 -388.99678 0 218900 -388.99678 -388.99678 4.1340711e-08 1.1572623e-07 -3.4930818e-08 4.3226719e-08 -388.99678 0 219000 -388.99678 -388.99678 1.1972505e-07 5.124156e-08 1.5374961e-07 1.5418397e-07 -388.99678 0 219005 -388.99678 -388.99678 -1.0652013e-08 -6.7981929e-09 -1.8471703e-08 -6.6861419e-09 -388.99678 0 Loop time of 1.19428 on 1 procs for 1109 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 = -388.989248886 -388.99678443 -388.99678443 Force two-norm initial, final = 0.8179 3.1902e-11 Force max component initial, final = 0.674722 2.23661e-11 Final line search alpha, max atom move = 1 2.23661e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0003 | 1.0003 | 1.0003 | 0.0 | 83.76 Neigh | 0.060885 | 0.060885 | 0.060885 | 0.0 | 5.10 Comm | 0.034288 | 0.034288 | 0.034288 | 0.0 | 2.87 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.09 Other | | 0.09745 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219005 -389.00664 -389.00664 -394.1703 -357.78237 -162.58886 -662.13966 -389.00664 0 219100 -389.01747 -389.01747 6.5493194 2.3035185 14.06246 3.2819795 -389.01747 0 219200 -389.01778 -389.01778 2.1398475 2.0113472 2.3390833 2.069112 -389.01778 0 219300 -389.01779 -389.01779 -0.24341407 -0.43378098 -0.28676618 -0.0096950378 -389.01779 0 219400 -389.01779 -389.01779 -0.14620876 -0.11735297 -0.16160771 -0.1596656 -389.01779 0 219500 -389.01779 -389.01779 -3.0921804e-07 -0.012862274 -0.027356609 0.040217955 -389.01779 0 219600 -389.01779 -389.01779 0.00068207443 -0.0018145965 0.00029815427 0.0035626655 -389.01779 0 219700 -389.01779 -389.01779 0.0036202212 0.0008101711 0.0047917666 0.0052587259 -389.01779 0 219800 -389.01779 -389.01779 4.5616578e-06 4.7154008e-06 4.5310063e-06 4.4385662e-06 -389.01779 0 219900 -389.01779 -389.01779 -2.2924521e-09 -4.1441419e-08 -2.1266994e-08 5.5831056e-08 -389.01779 0 219930 -389.01779 -389.01779 -6.0724619e-08 -2.058537e-08 -7.7684866e-08 -8.390362e-08 -389.01779 0 Loop time of 1.58847 on 1 procs for 925 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006641962 -389.017790588 -389.017790588 Force two-norm initial, final = 0.954062 1.41023e-10 Force max component initial, final = 0.801842 1.01609e-10 Final line search alpha, max atom move = 1 1.01609e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2132 | 1.2132 | 1.2132 | 0.0 | 76.38 Neigh | 0.13426 | 0.13426 | 0.13426 | 0.0 | 8.45 Comm | 0.054613 | 0.054613 | 0.054613 | 0.0 | 3.44 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.06 Other | | 0.1852 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219930 -389.05056 -389.05056 -424.53171 -353.69622 -182.26137 -737.63752 -389.05056 0 220000 -389.0629 -389.0629 220.32302 255.99949 23.427826 381.54173 -389.0629 0 220100 -389.06406 -389.06406 -0.94057673 -0.91388624 -0.32174319 -1.5861007 -389.06406 0 220200 -389.06407 -389.06407 1.4537182 1.532249 -0.05720702 2.8861127 -389.06407 0 220300 -389.06407 -389.06407 -0.18465565 -1.2559038 -0.025109996 0.72704679 -389.06407 0 220400 -389.06407 -389.06407 0.034790309 0.036248519 0.029203892 0.038918515 -389.06407 0 220435 -389.06407 -389.06407 0.00020583219 0.00042746576 0.003807109 -0.0036170782 -389.06407 0 Loop time of 0.710227 on 1 procs for 505 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 = -389.050555098 -389.064069205 -389.064069205 Force two-norm initial, final = 1.03993 8.77999e-06 Force max component initial, final = 0.892352 4.60017e-06 Final line search alpha, max atom move = 1 4.60017e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52992 | 0.52992 | 0.52992 | 0.0 | 74.61 Neigh | 0.085112 | 0.085112 | 0.085112 | 0.0 | 11.98 Comm | 0.043263 | 0.043263 | 0.043263 | 0.0 | 6.09 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.08 Other | | 0.05126 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220435 -389.12171 -389.12171 -421.76227 -314.01833 -189.19019 -762.0783 -389.12171 0 220500 -389.13417 -389.13417 -0.39919336 6.7081355 5.352053 -13.257769 -389.13417 0 220600 -389.13457 -389.13457 11.840056 -6.4502163 24.484986 17.485398 -389.13457 0 220700 -389.13469 -389.13469 8.6571901 24.223243 -0.21937765 1.9677048 -389.13469 0 220800 -389.13481 -389.13481 7.1907036 -1.1187952 15.149788 7.5411184 -389.13481 0 220900 -389.13489 -389.13489 -3.0648011 -4.3224745 -2.6555686 -2.2163602 -389.13489 0 221000 -389.1349 -389.1349 -0.030481934 -0.25938809 -0.083631326 0.25157362 -389.1349 0 221100 -389.1349 -389.1349 -0.00074889206 0.001230766 -0.0010556657 -0.0024217764 -389.1349 0 221200 -389.1349 -389.1349 -7.4438676e-07 1.6277025e-05 2.5310956e-05 -4.3821141e-05 -389.1349 0 221294 -389.1349 -389.1349 -1.5519569e-09 -2.4162761e-09 3.7307009e-10 -2.6126647e-09 -389.1349 0 Loop time of 1.06136 on 1 procs for 859 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 = -389.121705064 -389.13489534 -389.13489534 Force two-norm initial, final = 1.05072 1.24227e-11 Force max component initial, final = 0.920904 3.15761e-12 Final line search alpha, max atom move = 1 3.15761e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78588 | 0.78588 | 0.78588 | 0.0 | 74.04 Neigh | 0.14579 | 0.14579 | 0.14579 | 0.0 | 13.74 Comm | 0.046409 | 0.046409 | 0.046409 | 0.0 | 4.37 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.09 Other | | 0.08214 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 330 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221294 -389.21189 -389.21189 -387.55242 -251.5794 -180.6185 -730.45937 -389.21189 0 221300 -389.21767 -389.21767 -286.52522 -329.84929 -373.71964 -156.00674 -389.21767 0 221400 -389.22245 -389.22245 -25.302083 -7.8409272 -31.171051 -36.894272 -389.22245 0 221500 -389.22258 -389.22258 0.87781571 0.47790386 -0.48559734 2.6411406 -389.22258 0 221600 -389.22258 -389.22258 1.7944414 1.2490932 1.6604098 2.4738212 -389.22258 0 221700 -389.22258 -389.22258 -0.83700594 -1.6209887 -1.4634654 0.57343627 -389.22258 0 221800 -389.22258 -389.22258 -0.26928893 -0.12417922 -0.23519445 -0.44849312 -389.22258 0 221900 -389.22258 -389.22258 -0.24786989 -0.24729378 -0.19668542 -0.29963046 -389.22258 0 222000 -389.22258 -389.22258 -0.0039313318 -0.036546986 -0.011564974 0.036317965 -389.22258 0 222100 -389.22258 -389.22258 -0.073928427 -0.12146034 -0.037298638 -0.063026302 -389.22258 0 222200 -389.22258 -389.22258 0.00031339609 0.00018872126 0.00038949507 0.00036197194 -389.22258 0 222246 -389.22258 -389.22258 -0.00014588331 -3.6419146e-05 -0.0002201831 -0.00018104768 -389.22258 0 Loop time of 1.1868 on 1 procs for 952 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 = -389.211891433 -389.222580913 -389.222580913 Force two-norm initial, final = 0.986644 3.61497e-07 Force max component initial, final = 0.881794 2.65573e-07 Final line search alpha, max atom move = 1 2.65573e-07 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99469 | 0.99469 | 0.99469 | 0.0 | 83.81 Neigh | 0.049896 | 0.049896 | 0.049896 | 0.0 | 4.20 Comm | 0.031075 | 0.031075 | 0.031075 | 0.0 | 2.62 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.09 Other | | 0.1098 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222246 -389.30839 -389.30839 -333.96756 -186.72083 -159.19148 -655.99036 -389.30839 0 222300 -389.31544 -389.31544 -45.084365 -21.883217 -103.17072 -10.199158 -389.31544 0 222400 -389.31591 -389.31591 -0.86341402 -0.15149298 0.10178024 -2.5405293 -389.31591 0 222500 -389.31592 -389.31592 -1.1250217 -1.2339312 -0.86677611 -1.2743577 -389.31592 0 222600 -389.31592 -389.31592 -0.59767453 -1.0090133 -0.13522968 -0.64878058 -389.31592 0 222700 -389.31592 -389.31592 0.16009224 -0.13083096 0.31654563 0.29456204 -389.31592 0 222800 -389.31592 -389.31592 0.13188844 0.30185809 0.023536207 0.070271025 -389.31592 0 222900 -389.31592 -389.31592 0.27673031 0.25384125 0.22379492 0.35255477 -389.31592 0 223000 -389.31592 -389.31592 0.0057593241 0.0031932594 0.0043014186 0.0097832941 -389.31592 0 223100 -389.31592 -389.31592 1.0005096e-05 -5.6312939e-06 1.9843528e-05 1.5803052e-05 -389.31592 0 223200 -389.31592 -389.31592 -3.3209355e-09 1.792387e-08 -3.1767757e-08 3.8810806e-09 -389.31592 0 223261 -389.31592 -389.31592 -4.3121851e-10 3.1712636e-09 -7.0321144e-09 2.5671953e-09 -389.31592 0 Loop time of 1.93646 on 1 procs for 1015 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308387801 -389.315919689 -389.315919689 Force two-norm initial, final = 0.870943 1.0056e-11 Force max component initial, final = 0.791229 8.47632e-12 Final line search alpha, max atom move = 1 8.47632e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5646 | 1.5646 | 1.5646 | 0.0 | 80.80 Neigh | 0.088833 | 0.088833 | 0.088833 | 0.0 | 4.59 Comm | 0.030916 | 0.030916 | 0.030916 | 0.0 | 1.60 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.06 Other | | 0.2509 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223261 -389.39918 -389.39918 -274.25272 -135.61051 -129.96342 -557.18424 -389.39918 0 223300 -389.40336 -389.40336 31.101521 -38.289028 46.698276 84.895313 -389.40336 0 223400 -389.40376 -389.40376 10.150232 1.3304003 22.907635 6.21266 -389.40376 0 223500 -389.40385 -389.40385 5.8014152 5.8019112 12.740171 -1.1378367 -389.40385 0 223600 -389.4039 -389.4039 4.49672 10.281824 2.0129732 1.1953625 -389.4039 0 223700 -389.40393 -389.40393 -1.7692807 -0.82587663 -0.72707383 -3.7548917 -389.40393 0 223800 -389.40393 -389.40393 -1.0497858 -0.97742611 -0.1262164 -2.0457148 -389.40393 0 223900 -389.40393 -389.40393 -0.61224666 -0.36561327 -1.2459101 -0.22521658 -389.40393 0 224000 -389.40393 -389.40393 -0.0065129432 0.1194838 -0.077548954 -0.061473672 -389.40393 0 224100 -389.40393 -389.40393 3.0011388e-05 7.802771e-05 -3.3218959e-05 4.5225414e-05 -389.40393 0 224200 -389.40393 -389.40393 -5.2350587e-06 -8.3625604e-06 -1.6357409e-06 -5.7068749e-06 -389.40393 0 224300 -389.40393 -389.40393 1.2359558e-07 1.6186765e-07 1.0110242e-07 1.0781666e-07 -389.40393 0 224400 -389.40393 -389.40393 5.5176426e-10 -3.5581414e-10 -1.3210061e-10 2.1432075e-09 -389.40393 0 224462 -389.40393 -389.40393 7.3940143e-10 1.8303263e-09 -1.5867465e-09 1.9746245e-09 -389.40393 0 Loop time of 1.48473 on 1 procs for 1201 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 = -389.399179487 -389.403932399 -389.403932399 Force two-norm initial, final = 0.730245 3.80193e-12 Force max component initial, final = 0.671617 2.38067e-12 Final line search alpha, max atom move = 1 2.38067e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1733 | 1.1733 | 1.1733 | 0.0 | 79.02 Neigh | 0.14182 | 0.14182 | 0.14182 | 0.0 | 9.55 Comm | 0.046074 | 0.046074 | 0.046074 | 0.0 | 3.10 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.09 Other | | 0.122 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 284 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224462 -389.47534 -389.47534 -217.06977 -105.72805 -97.45434 -448.02693 -389.47534 0 224500 -389.4777 -389.4777 -21.406825 17.925203 -33.639754 -48.505925 -389.4777 0 224600 -389.47802 -389.47802 -0.80148331 0.85692076 -2.4736818 -0.78768893 -389.47802 0 224700 -389.47802 -389.47802 0.01585863 0.062998107 -0.091971562 0.076549345 -389.47802 0 224800 -389.47802 -389.47802 0.041503163 0.20889388 0.067320953 -0.15170534 -389.47802 0 224900 -389.47802 -389.47802 0.0074953896 0.0066203097 0.011055693 0.0048101659 -389.47802 0 224948 -389.47802 -389.47802 -5.823682e-07 0.00010251842 1.1822315e-05 -0.00011608784 -389.47802 0 Loop time of 0.608717 on 1 procs for 486 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 = -389.475339321 -389.478023679 -389.478023679 Force two-norm initial, final = 0.58274 4.71541e-07 Force max component initial, final = 0.539783 1.39888e-07 Final line search alpha, max atom move = 1 1.39888e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50374 | 0.50374 | 0.50374 | 0.0 | 82.75 Neigh | 0.04229 | 0.04229 | 0.04229 | 0.0 | 6.95 Comm | 0.016619 | 0.016619 | 0.016619 | 0.0 | 2.73 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.08 Other | | 0.04545 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224948 -389.53131 -389.53131 -162.11972 -90.118176 -64.623741 -331.61724 -389.53131 0 225000 -389.53251 -389.53251 0.81652915 -3.7881295 5.1954318 1.0422851 -389.53251 0 225100 -389.53256 -389.53256 -6.0927901 -10.093935 -1.0309753 -7.1534603 -389.53256 0 225200 -389.53257 -389.53257 -6.2320686 -11.00868 -7.4366455 -0.25087981 -389.53257 0 225300 -389.53257 -389.53257 -1.1349672 3.2007127 -4.4404445 -2.1651698 -389.53257 0 225400 -389.53259 -389.53259 0.64997659 0.51708212 0.66743032 0.76541734 -389.53259 0 225500 -389.53259 -389.53259 0.30840568 0.026499729 0.24401124 0.65470608 -389.53259 0 225600 -389.53259 -389.53259 0.023298703 0.017136704 0.040611678 0.012147728 -389.53259 0 225700 -389.53259 -389.53259 0.0034693901 0.0034729436 0.0035763829 0.0033588439 -389.53259 0 225800 -389.53259 -389.53259 1.9114722e-07 -3.2619419e-06 1.0602704e-06 2.7751131e-06 -389.53259 0 225900 -389.53259 -389.53259 3.5630355e-08 9.5657806e-08 -4.7339578e-09 1.5967218e-08 -389.53259 0 225987 -389.53259 -389.53259 7.75116e-10 -1.8682685e-09 1.267867e-09 2.9257495e-09 -389.53259 0 Loop time of 1.19415 on 1 procs for 1039 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 = -389.531305126 -389.532586958 -389.532586958 Force two-norm initial, final = 0.4313 4.91095e-12 Force max component initial, final = 0.399394 3.52418e-12 Final line search alpha, max atom move = 1 3.52418e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98222 | 0.98222 | 0.98222 | 0.0 | 82.25 Neigh | 0.072201 | 0.072201 | 0.072201 | 0.0 | 6.05 Comm | 0.035408 | 0.035408 | 0.035408 | 0.0 | 2.97 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.09 Other | | 0.103 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225987 -389.5644 -389.5644 -105.35798 -72.564558 -33.259477 -210.2499 -389.5644 0 226000 -389.56472 -389.56472 53.742114 45.506944 58.877501 56.841899 -389.56472 0 226100 -389.56484 -389.56484 -0.17901312 -0.22829825 -0.062074203 -0.24666691 -389.56484 0 226200 -389.56484 -389.56484 0.1025488 -0.30703435 0.12814296 0.48653777 -389.56484 0 226300 -389.56484 -389.56484 0.29463073 0.38882345 -0.076505682 0.57157441 -389.56484 0 226400 -389.56484 -389.56484 -0.00017126349 3.5185256e-05 -0.00058137712 3.2401387e-05 -389.56484 0 226493 -389.56484 -389.56484 7.5645892e-05 2.9084626e-05 6.2602495e-05 0.00013525056 -389.56484 0 Loop time of 0.637127 on 1 procs for 506 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 = -389.564400344 -389.564840181 -389.564840181 Force two-norm initial, final = 0.27585 2.21014e-07 Force max component initial, final = 0.25316 1.62867e-07 Final line search alpha, max atom move = 1 1.62867e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5254 | 0.5254 | 0.5254 | 0.0 | 82.46 Neigh | 0.026497 | 0.026497 | 0.026497 | 0.0 | 4.16 Comm | 0.017559 | 0.017559 | 0.017559 | 0.0 | 2.76 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.09 Other | | 0.06696 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 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 : 226493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226493 -389.5745 -389.5745 -45.164239 -42.923727 -4.7808437 -87.788148 -389.5745 0 226500 -389.57453 -389.57453 -2.7640822 -2.2107864 -1.7133494 -4.3681107 -389.57453 0 226600 -389.57456 -389.57456 1.0263359 0.4852909 1.502202 1.0915147 -389.57456 0 226700 -389.57456 -389.57456 -0.0045670343 0.028882466 -0.0098977169 -0.032685852 -389.57456 0 226800 -389.57456 -389.57456 -0.00071086133 -0.00053634899 -0.00067680138 -0.00091943364 -389.57456 0 226900 -389.57456 -389.57456 -7.7330109e-06 -7.7592781e-06 -7.7042175e-06 -7.7355369e-06 -389.57456 0 226975 -389.57456 -389.57456 -3.9394612e-09 -2.7598633e-08 1.4329487e-08 1.4507628e-09 -389.57456 0 Loop time of 0.50866 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 = -389.574502443 -389.574558388 -389.574558388 Force two-norm initial, final = 0.118787 4.0389e-11 Force max component initial, final = 0.105689 3.32248e-11 Final line search alpha, max atom move = 1 3.32248e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43787 | 0.43787 | 0.43787 | 0.0 | 86.08 Neigh | 0.010583 | 0.010583 | 0.010583 | 0.0 | 2.08 Comm | 0.014334 | 0.014334 | 0.014334 | 0.0 | 2.82 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.10 Other | | 0.04526 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 226975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226975 -389.56373 -389.56373 13.33584 -6.8730675 18.601843 28.278744 -389.56373 0 227000 -389.56376 -389.56376 -0.69276546 -0.59862553 -0.83981873 -0.63985211 -389.56376 0 227100 -389.56376 -389.56376 0.030922182 0.013400963 -0.031968967 0.11133455 -389.56376 0 227200 -389.56376 -389.56376 0.018058391 0.019285299 0.021371667 0.013518208 -389.56376 0 227300 -389.56376 -389.56376 4.2934509e-05 -2.6680668e-05 0.000199337 -4.3852802e-05 -389.56376 0 227400 -389.56376 -389.56376 -3.5473903e-08 -2.0949246e-08 -7.1208523e-08 -1.426394e-08 -389.56376 0 227468 -389.56376 -389.56376 2.3893958e-08 2.250536e-08 2.2574448e-08 2.6602066e-08 -389.56376 0 Loop time of 0.510476 on 1 procs for 493 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 = -389.563731524 -389.563760899 -389.563760899 Force two-norm initial, final = 0.0456995 5.51999e-11 Force max component initial, final = 0.0340431 3.20242e-11 Final line search alpha, max atom move = 1 3.20242e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44641 | 0.44641 | 0.44641 | 0.0 | 87.45 Neigh | 0.0036824 | 0.0036824 | 0.0036824 | 0.0 | 0.72 Comm | 0.013971 | 0.013971 | 0.013971 | 0.0 | 2.74 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.10 Other | | 0.04581 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 227468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227468 -389.52888 -389.52888 101.17643 41.945175 59.025979 202.55813 -389.52888 0 227500 -389.52928 -389.52928 -7.5506014 -13.681832 17.933378 -26.903351 -389.52928 0 227600 -389.52933 -389.52933 0.086525916 2.9580349 -1.5015893 -1.1968679 -389.52933 0 227700 -389.52933 -389.52933 -0.0015122453 -0.0028080023 -2.8815416e-05 -0.0016999183 -389.52933 0 227800 -389.52933 -389.52933 -0.00057591343 0.0045507778 0.0022408732 -0.0085193913 -389.52933 0 227900 -389.52933 -389.52933 1.3591692e-05 1.2794044e-05 7.9305105e-06 2.0050523e-05 -389.52933 0 227953 -389.52933 -389.52933 9.3182057e-08 1.447245e-07 9.8705563e-08 3.6116107e-08 -389.52933 0 Loop time of 0.668599 on 1 procs for 485 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 = -389.528876204 -389.529326395 -389.529326395 Force two-norm initial, final = 0.264953 2.32498e-10 Force max component initial, final = 0.243852 1.74263e-10 Final line search alpha, max atom move = 1 1.74263e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5672 | 0.5672 | 0.5672 | 0.0 | 84.83 Neigh | 0.02753 | 0.02753 | 0.02753 | 0.0 | 4.12 Comm | 0.024736 | 0.024736 | 0.024736 | 0.0 | 3.70 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.08 Other | | 0.04849 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227953 -389.49675 -389.49675 73.251514 38.52896 31.087941 150.13764 -389.49675 0 228000 -389.49708 -389.49708 -7.0721609 -25.246124 12.215322 -8.1856806 -389.49708 0 228100 -389.4971 -389.4971 -0.03537386 0.014357296 -0.067767274 -0.052711603 -389.4971 0 228200 -389.4971 -389.4971 -0.048078838 -0.11031319 0.17392824 -0.20785156 -389.4971 0 228300 -389.4971 -389.4971 -0.0075394257 0.002488232 -0.010229358 -0.014877151 -389.4971 0 228400 -389.4971 -389.4971 -0.0059408348 -0.0054917578 -0.0074119266 -0.0049188201 -389.4971 0 228500 -389.4971 -389.4971 -1.1814186e-06 1.0511456e-05 -2.2372943e-05 8.3172306e-06 -389.4971 0 228600 -389.4971 -389.4971 3.4870004e-06 1.8290158e-06 5.4560919e-06 3.1758935e-06 -389.4971 0 228700 -389.4971 -389.4971 -3.8981575e-06 -3.2976203e-06 -4.9507821e-06 -3.4460702e-06 -389.4971 0 228776 -389.4971 -389.4971 -2.3944184e-09 -2.6693123e-10 -4.9718009e-09 -1.9445231e-09 -389.4971 0 Loop time of 0.921888 on 1 procs for 823 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 = -389.496745697 -389.497101012 -389.497101012 Force two-norm initial, final = 0.19823 1.28245e-11 Force max component initial, final = 0.180771 5.98714e-12 Final line search alpha, max atom move = 1 5.98714e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75432 | 0.75432 | 0.75432 | 0.0 | 81.82 Neigh | 0.063218 | 0.063218 | 0.063218 | 0.0 | 6.86 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 2.74 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.10 Other | | 0.07803 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 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 : 228776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228776 -389.45363 -389.45363 114.65137 71.34256 37.789636 234.82192 -389.45363 0 228800 -389.45425 -389.45425 -18.543989 -16.341999 -14.465591 -24.824378 -389.45425 0 228900 -389.45438 -389.45438 -0.95499267 -1.4842739 -1.0213259 -0.35937823 -389.45438 0 229000 -389.45438 -389.45438 -1.0419251 -1.2363651 -1.1504763 -0.73893398 -389.45438 0 229100 -389.45438 -389.45438 -0.70468603 -0.80438922 -0.89246503 -0.41720384 -389.45438 0 229200 -389.45438 -389.45438 -0.10821331 -0.12203152 -0.097131003 -0.10547741 -389.45438 0 229300 -389.45438 -389.45438 0.00040273188 0.00072829016 0.00052568875 -4.5783263e-05 -389.45438 0 229400 -389.45438 -389.45438 8.6161857e-05 -0.0001893598 -0.00039076827 0.00083861364 -389.45438 0 229500 -389.45438 -389.45438 -1.4169423e-07 -6.9282916e-07 -6.1816319e-07 8.8590965e-07 -389.45438 0 229600 -389.45438 -389.45438 8.7193681e-10 -8.0168653e-09 3.1938223e-08 -2.1305547e-08 -389.45438 0 229608 -389.45438 -389.45438 2.3451329e-08 2.9850975e-08 1.7776929e-08 2.2726082e-08 -389.45438 0 Loop time of 0.964187 on 1 procs for 832 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 = -389.45362932 -389.454377179 -389.454377179 Force two-norm initial, final = 0.308167 5.22577e-11 Force max component initial, final = 0.282765 3.59519e-11 Final line search alpha, max atom move = 1 3.59519e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83812 | 0.83812 | 0.83812 | 0.0 | 86.93 Neigh | 0.021029 | 0.021029 | 0.021029 | 0.0 | 2.18 Comm | 0.02508 | 0.02508 | 0.02508 | 0.0 | 2.60 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.09 Other | | 0.07888 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229608 -389.40561 -389.40561 145.57493 98.255689 39.495439 298.97366 -389.40561 0 229700 -389.40673 -389.40673 -1.7944473 -0.43432846 -2.8682624 -2.080751 -389.40673 0 229800 -389.40674 -389.40674 -0.24351306 -0.27912384 -0.27531673 -0.17609861 -389.40674 0 229900 -389.40674 -389.40674 -0.080696078 -0.045185961 -0.10456021 -0.092342059 -389.40674 0 230000 -389.40674 -389.40674 0.00049021357 0.089967757 -0.076180077 -0.012317039 -389.40674 0 230100 -389.40674 -389.40674 0.0081676805 0.028388132 -0.012155817 0.0082707268 -389.40674 0 230200 -389.40674 -389.40674 1.5884828e-05 -2.1338436e-06 4.0420897e-05 9.3674293e-06 -389.40674 0 230300 -389.40674 -389.40674 3.7433883e-06 3.156956e-06 4.54721e-06 3.5259988e-06 -389.40674 0 230400 -389.40674 -389.40674 3.0796028e-07 2.2585826e-07 3.8191922e-07 3.1610335e-07 -389.40674 0 230500 -389.40674 -389.40674 -1.2883761e-08 -1.2836608e-08 -1.3574486e-08 -1.224019e-08 -389.40674 0 230577 -389.40674 -389.40674 4.0315045e-09 3.2293341e-09 5.7682387e-10 8.2883555e-09 -389.40674 0 Loop time of 1.16082 on 1 procs for 969 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 = -389.405610841 -389.40674389 -389.40674389 Force two-norm initial, final = 0.39159 1.13834e-11 Force max component initial, final = 0.360079 9.98119e-12 Final line search alpha, max atom move = 1 9.98119e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0116 | 1.0116 | 1.0116 | 0.0 | 87.15 Neigh | 0.024921 | 0.024921 | 0.024921 | 0.0 | 2.15 Comm | 0.029654 | 0.029654 | 0.029654 | 0.0 | 2.55 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.09 Other | | 0.09345 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 230577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230577 -389.35815 -389.35815 165.78064 117.46094 38.344109 341.53688 -389.35815 0 230600 -389.35929 -389.35929 10.66555 11.229106 9.3104723 11.457072 -389.35929 0 230700 -389.35956 -389.35956 1.604224 2.4289333 -0.97157981 3.3553184 -389.35956 0 230800 -389.35956 -389.35956 0.63298766 -0.25619151 1.0577104 1.0974441 -389.35956 0 230900 -389.35956 -389.35956 1.0249822 0.66634917 1.5878933 0.82070423 -389.35956 0 231000 -389.35956 -389.35956 0.37914258 0.4712065 0.092040928 0.57418031 -389.35956 0 231100 -389.35956 -389.35956 -0.0042932332 0.014419058 0.015562874 -0.042861632 -389.35956 0 231200 -389.35956 -389.35956 -0.0011277108 -0.0047740206 -0.00093726726 0.0023281554 -389.35956 0 231300 -389.35956 -389.35956 8.5055039e-05 8.6452957e-05 8.5833792e-05 8.2878368e-05 -389.35956 0 231389 -389.35956 -389.35956 7.0260823e-09 3.9011791e-09 1.1313371e-08 5.8636972e-09 -389.35956 0 Loop time of 0.918085 on 1 procs for 812 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 = -389.358151044 -389.359559574 -389.359559574 Force two-norm initial, final = 0.446661 3.2376e-11 Force max component initial, final = 0.411437 1.36353e-11 Final line search alpha, max atom move = 1 1.36353e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78207 | 0.78207 | 0.78207 | 0.0 | 85.18 Neigh | 0.032386 | 0.032386 | 0.032386 | 0.0 | 3.53 Comm | 0.025309 | 0.025309 | 0.025309 | 0.0 | 2.76 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.09 Other | | 0.07727 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 231389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231389 -389.31586 -389.31586 173.86253 125.89685 35.698418 359.99231 -389.31586 0 231400 -389.31674 -389.31674 -59.78816 -104.6428 -166.03228 91.310597 -389.31674 0 231500 -389.31734 -389.31734 10.044565 14.482727 8.7323524 6.918616 -389.31734 0 231600 -389.31735 -389.31735 0.0011912973 0.057560161 0.16599336 -0.21997963 -389.31735 0 231700 -389.31735 -389.31735 0.23464275 0.18613666 0.27747953 0.24031205 -389.31735 0 231800 -389.31735 -389.31735 0.016149036 -0.0035033209 0.045658125 0.0062923036 -389.31735 0 231900 -389.31735 -389.31735 6.5161378e-05 9.6262593e-05 3.0557544e-05 6.8663996e-05 -389.31735 0 232000 -389.31735 -389.31735 3.6931909e-06 3.8107258e-06 3.1678768e-06 4.10097e-06 -389.31735 0 232055 -389.31735 -389.31735 1.3666665e-08 1.1352334e-08 1.3541106e-08 1.6106555e-08 -389.31735 0 Loop time of 0.757656 on 1 procs for 666 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 = -389.315864754 -389.317349045 -389.317349045 Force two-norm initial, final = 0.46944 3.33301e-11 Force max component initial, final = 0.433791 1.94057e-11 Final line search alpha, max atom move = 1 1.94057e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64039 | 0.64039 | 0.64039 | 0.0 | 84.52 Neigh | 0.029686 | 0.029686 | 0.029686 | 0.0 | 3.92 Comm | 0.021503 | 0.021503 | 0.021503 | 0.0 | 2.84 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.09 Other | | 0.06523 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 232055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232055 -389.28201 -389.28201 168.08709 119.95721 32.345841 351.95821 -389.28201 0 232100 -389.28317 -389.28317 17.701671 15.68919 19.130149 18.285674 -389.28317 0 232200 -389.28331 -389.28331 2.5092615 4.0273622 -0.12211768 3.6225401 -389.28331 0 232300 -389.28331 -389.28331 1.6226956 0.13523288 1.635109 3.0977447 -389.28331 0 232400 -389.28332 -389.28332 1.6554604 0.20336637 3.3277655 1.4352492 -389.28332 0 232500 -389.28332 -389.28332 -0.036583398 0.03646542 -1.2114852 1.0652695 -389.28332 0 232600 -389.28332 -389.28332 -0.078552096 -0.36243172 0.1751952 -0.048419766 -389.28332 0 232696 -389.28332 -389.28332 0.097067101 0.062720531 0.11151 0.11697078 -389.28332 0 Loop time of 1.31001 on 1 procs for 641 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.282007064 -389.283322226 -389.283322226 Force two-norm initial, final = 0.455953 0.000211194 Force max component initial, final = 0.42424 0.000140974 Final line search alpha, max atom move = 1 0.000140974 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1599 | 1.1599 | 1.1599 | 0.0 | 88.54 Neigh | 0.054848 | 0.054848 | 0.054848 | 0.0 | 4.19 Comm | 0.020198 | 0.020198 | 0.020198 | 0.0 | 1.54 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.05 Other | | 0.07429 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 232696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232696 -389.25823 -389.25823 147.72272 96.965138 28.695532 317.50749 -389.25823 0 232700 -389.25835 -389.25835 -50.288483 -133.01189 -134.58302 116.72947 -389.25835 0 232800 -389.25917 -389.25917 2.4653787 2.3637081 2.6167599 2.4156681 -389.25917 0 232900 -389.25918 -389.25918 -0.20132672 0.3496678 -0.57108542 -0.38256253 -389.25918 0 233000 -389.25918 -389.25918 0.10795083 0.1333993 0.20156696 -0.011113767 -389.25918 0 233100 -389.25918 -389.25918 -0.0034601459 -0.0082496214 0.0021030942 -0.0042339104 -389.25918 0 233200 -389.25918 -389.25918 -1.5140012e-06 -1.6485837e-06 -1.4135522e-06 -1.4798679e-06 -389.25918 0 233300 -389.25918 -389.25918 5.1452216e-09 -4.3316032e-09 1.2856464e-08 6.9108038e-09 -389.25918 0 233341 -389.25918 -389.25918 -3.6502141e-09 -1.6693258e-09 2.3214956e-09 -1.1602812e-08 -389.25918 0 Loop time of 0.979917 on 1 procs for 645 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 = -389.258234089 -389.259181764 -389.259181764 Force two-norm initial, final = 0.405734 2.02566e-11 Force max component initial, final = 0.38283 1.39881e-11 Final line search alpha, max atom move = 1 1.39881e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83397 | 0.83397 | 0.83397 | 0.0 | 85.11 Neigh | 0.026738 | 0.026738 | 0.026738 | 0.0 | 2.73 Comm | 0.033929 | 0.033929 | 0.033929 | 0.0 | 3.46 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.07 Other | | 0.08446 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 233341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233341 -389.24484 -389.24484 116.69751 60.365828 25.94959 263.7771 -389.24484 0 233400 -389.24535 -389.24535 3.3941257 5.1802492 1.1033621 3.8987658 -389.24535 0 233500 -389.24537 -389.24537 -0.039531502 0.80918838 0.02238179 -0.95016468 -389.24537 0 233600 -389.24537 -389.24537 0.85048885 1.5220915 0.89756277 0.13181232 -389.24537 0 233700 -389.24537 -389.24537 0.025330986 0.11502882 -0.030417383 -0.0086184781 -389.24537 0 233800 -389.24537 -389.24537 -6.1218946e-05 0.00038634428 0.00043766291 -0.001007664 -389.24537 0 233900 -389.24537 -389.24537 3.2211072e-08 -1.9126074e-06 -1.9229788e-06 3.9322194e-06 -389.24537 0 234000 -389.24537 -389.24537 3.251031e-07 3.2684986e-07 3.5744285e-07 2.910166e-07 -389.24537 0 234100 -389.24537 -389.24537 6.214468e-09 -1.0779624e-08 1.5983453e-08 1.3439575e-08 -389.24537 0 234137 -389.24537 -389.24537 -5.4818053e-09 -7.1146044e-09 -6.174451e-09 -3.1563605e-09 -389.24537 0 Loop time of 0.958739 on 1 procs for 796 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 = -389.244836095 -389.245373746 -389.245373746 Force two-norm initial, final = 0.329876 1.30087e-11 Force max component initial, final = 0.318132 8.5823e-12 Final line search alpha, max atom move = 1 8.5823e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8075 | 0.8075 | 0.8075 | 0.0 | 84.23 Neigh | 0.023247 | 0.023247 | 0.023247 | 0.0 | 2.42 Comm | 0.037527 | 0.037527 | 0.037527 | 0.0 | 3.91 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.08 Other | | 0.08951 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 234137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234137 -389.24139 -389.24139 80.543569 17.262631 25.777553 198.59052 -389.24139 0 234200 -389.2416 -389.2416 -13.477985 -0.11026139 -19.837268 -20.486427 -389.2416 0 234300 -389.24162 -389.24162 0.44269935 0.97825589 0.29440767 0.055434496 -389.24162 0 234400 -389.24162 -389.24162 0.012521304 0.010637689 0.012351783 0.01457444 -389.24162 0 234500 -389.24162 -389.24162 0.0091059464 0.0090142251 0.0092915812 0.0090120329 -389.24162 0 234600 -389.24162 -389.24162 3.3689966e-08 -1.7438407e-08 1.5239537e-07 -3.3887071e-08 -389.24162 0 234700 -389.24162 -389.24162 1.0593693e-07 1.1298291e-07 8.1650245e-08 1.2317765e-07 -389.24162 0 234761 -389.24162 -389.24162 -4.5931491e-10 4.0438207e-10 -1.6145002e-09 -1.6782658e-10 -389.24162 0 Loop time of 0.668609 on 1 procs for 624 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 = -389.241387396 -389.241619686 -389.241619686 Force two-norm initial, final = 0.243504 3.22218e-12 Force max component initial, final = 0.239564 1.94802e-12 Final line search alpha, max atom move = 1 1.94802e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54523 | 0.54523 | 0.54523 | 0.0 | 81.55 Neigh | 0.033177 | 0.033177 | 0.033177 | 0.0 | 4.96 Comm | 0.017337 | 0.017337 | 0.017337 | 0.0 | 2.59 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.10 Other | | 0.07212 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 234761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234761 -389.24717 -389.24717 42.70837 -26.949837 27.093547 127.9814 -389.24717 0 234800 -389.24728 -389.24728 -6.2987046 -10.443227 -1.4724178 -6.9804695 -389.24728 0 234900 -389.24728 -389.24728 0.013798186 0.0022613283 0.084807602 -0.045674371 -389.24728 0 235000 -389.24728 -389.24728 -0.12004199 -0.56463271 0.1725345 0.031972234 -389.24728 0 235100 -389.24728 -389.24728 -0.0061653439 -0.008791206 -0.023599468 0.013894642 -389.24728 0 235200 -389.24728 -389.24728 -0.00046819847 -0.0020413387 0.0026226579 -0.0019859147 -389.24728 0 235300 -389.24728 -389.24728 -6.5960472e-06 -2.06947e-05 3.9469137e-06 -3.040355e-06 -389.24728 0 235400 -389.24728 -389.24728 -1.9758406e-08 -4.3532109e-07 -1.1710101e-08 3.8775597e-07 -389.24728 0 235472 -389.24728 -389.24728 -1.0640782e-08 -8.5661101e-09 -7.4714308e-09 -1.5884804e-08 -389.24728 0 Loop time of 0.772304 on 1 procs for 711 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 = -389.247174715 -389.247283204 -389.247283204 Force two-norm initial, final = 0.163763 2.59425e-11 Force max component initial, final = 0.154408 1.91631e-11 Final line search alpha, max atom move = 1 1.91631e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67368 | 0.67368 | 0.67368 | 0.0 | 87.23 Neigh | 0.014212 | 0.014212 | 0.014212 | 0.0 | 1.84 Comm | 0.020263 | 0.020263 | 0.020263 | 0.0 | 2.62 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.09 Other | | 0.06331 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 235472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235472 -389.26129 -389.26129 7.4500935 -65.569386 29.613722 58.305944 -389.26129 0 235500 -389.26144 -389.26144 0.0841485 -0.166591 -0.69799846 1.117035 -389.26144 0 235600 -389.26144 -389.26144 0.013551515 0.02461274 0.0001050573 0.015936747 -389.26144 0 235700 -389.26144 -389.26144 -0.0015301625 0.002005495 -0.0023666838 -0.0042292987 -389.26144 0 235724 -389.26144 -389.26144 0.0019809493 -0.0019736435 0.0099810931 -0.0020646017 -389.26144 0 Loop time of 0.240355 on 1 procs for 252 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.261287 -389.261444581 -389.261444581 Force two-norm initial, final = 0.120643 1.78237e-05 Force max component initial, final = 0.0791137 1.20421e-05 Final line search alpha, max atom move = 1 1.20421e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21054 | 0.21054 | 0.21054 | 0.0 | 87.59 Neigh | 0.0025365 | 0.0025365 | 0.0025365 | 0.0 | 1.06 Comm | 0.0065539 | 0.0065539 | 0.0065539 | 0.0 | 2.73 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.09 Other | | 0.02043 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235724 -389.28246 -389.28246 -22.729975 -94.863283 32.049869 -5.376511 -389.28246 0 235800 -389.28276 -389.28276 0.46291971 -0.58529476 -1.5429725 3.5170264 -389.28276 0 235900 -389.28276 -389.28276 -0.13548592 -0.39288714 0.042998143 -0.056568752 -389.28276 0 236000 -389.28276 -389.28276 -0.097100002 0.070356965 -0.33161927 -0.030037704 -389.28276 0 236100 -389.28276 -389.28276 -1.5439831e-05 -7.2969215e-05 -5.1170993e-05 7.7820715e-05 -389.28276 0 236200 -389.28276 -389.28276 -2.699978e-07 -1.3584342e-07 -2.2991684e-07 -4.4423313e-07 -389.28276 0 236300 -389.28276 -389.28276 8.6363455e-09 6.0759745e-09 1.6559985e-08 3.2730767e-09 -389.28276 0 236400 -389.28276 -389.28276 -1.6780055e-09 -1.3044527e-09 -3.5477519e-09 -1.8181175e-10 -389.28276 0 236401 -389.28276 -389.28276 1.6590728e-09 2.178283e-09 4.7052461e-10 2.3284109e-09 -389.28276 0 Loop time of 0.797251 on 1 procs for 677 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 = -389.28246043 -389.282762927 -389.282762927 Force two-norm initial, final = 0.134897 4.67067e-12 Force max component initial, final = 0.114458 2.8092e-12 Final line search alpha, max atom move = 1 2.8092e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71292 | 0.71292 | 0.71292 | 0.0 | 89.42 Neigh | 0.0092845 | 0.0092845 | 0.0092845 | 0.0 | 1.16 Comm | 0.018201 | 0.018201 | 0.018201 | 0.0 | 2.28 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.08 Other | | 0.05606 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 236401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236401 -389.30882 -389.30882 -46.342552 -113.11754 33.353424 -59.263536 -389.30882 0 236500 -389.30927 -389.30927 -0.78064781 -1.1723965 1.0431403 -2.2126872 -389.30927 0 236600 -389.30927 -389.30927 -0.046349341 -0.049735251 -0.04887702 -0.040435751 -389.30927 0 236700 -389.30927 -389.30927 4.2567478e-05 -0.0012969484 -5.697733e-05 0.0014816282 -389.30927 0 236800 -389.30927 -389.30927 4.2892474e-08 -1.6359162e-09 1.5765971e-07 -2.7346367e-08 -389.30927 0 236900 -389.30927 -389.30927 -3.278478e-09 -2.0005356e-08 -2.3016486e-09 1.247157e-08 -389.30927 0 237000 -389.30927 -389.30927 2.7448256e-09 5.4805556e-09 -3.7570309e-09 6.5109519e-09 -389.30927 0 237042 -389.30927 -389.30927 1.0961122e-09 3.6302574e-09 3.071248e-11 -3.7263328e-10 -389.30927 0 Loop time of 0.629629 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308823423 -389.309268571 -389.309268571 Force two-norm initial, final = 0.173242 7.76296e-12 Force max component initial, final = 0.136474 4.38011e-12 Final line search alpha, max atom move = 1 4.38011e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54946 | 0.54946 | 0.54946 | 0.0 | 87.27 Neigh | 0.0071716 | 0.0071716 | 0.0071716 | 0.0 | 1.14 Comm | 0.017579 | 0.017579 | 0.017579 | 0.0 | 2.79 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.10 Other | | 0.05467 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 237042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237042 -389.3377 -389.3377 -61.36831 -118.63326 33.349719 -98.821385 -389.3377 0 237100 -389.3382 -389.3382 3.1501671 -2.487407 8.6752589 3.2626492 -389.3382 0 237200 -389.3382 -389.3382 -0.46782717 -0.72596027 -0.45153404 -0.22598721 -389.3382 0 237300 -389.3382 -389.3382 -0.17045219 -0.26752978 -0.15047409 -0.093352707 -389.3382 0 237400 -389.3382 -389.3382 0.0053056017 0.0044050348 -0.0012463517 0.012758122 -389.3382 0 237500 -389.3382 -389.3382 0.00055004342 0.00022904892 0.0013940106 2.7070792e-05 -389.3382 0 237600 -389.3382 -389.3382 5.4246317e-07 -1.1152656e-06 -1.7617467e-05 2.0360122e-05 -389.3382 0 237700 -389.3382 -389.3382 -2.3086751e-08 -4.3872662e-08 1.2945051e-07 -1.5483811e-07 -389.3382 0 237800 -389.3382 -389.3382 2.5931048e-08 -2.3745975e-08 1.0450679e-07 -2.9676734e-09 -389.3382 0 237900 -389.3382 -389.3382 -1.0728154e-09 -7.3666655e-10 -3.2959424e-10 -2.1521856e-09 -389.3382 0 237918 -389.3382 -389.3382 2.5181419e-09 4.4309753e-12 3.3321826e-09 4.2178121e-09 -389.3382 0 Loop time of 0.908898 on 1 procs for 876 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 = -389.337697195 -389.338203543 -389.338203543 Force two-norm initial, final = 0.202893 6.91832e-12 Force max component initial, final = 0.143114 5.08811e-12 Final line search alpha, max atom move = 1 5.08811e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77978 | 0.77978 | 0.77978 | 0.0 | 85.79 Neigh | 0.013075 | 0.013075 | 0.013075 | 0.0 | 1.44 Comm | 0.036048 | 0.036048 | 0.036048 | 0.0 | 3.97 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.09 Other | | 0.079 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 237918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237918 -389.36562 -389.36562 -65.591853 -109.98401 32.486322 -119.27787 -389.36562 0 238000 -389.36607 -389.36607 -0.40573147 -0.80366333 -0.91343138 0.49990029 -389.36607 0 238100 -389.36607 -389.36607 0.34702387 0.073618067 0.11348686 0.85396668 -389.36607 0 238200 -389.36607 -389.36607 0.16245099 0.048154098 0.34188193 0.097316934 -389.36607 0 238300 -389.36607 -389.36607 0.0021746236 0.078871926 -0.034859533 -0.037488522 -389.36607 0 238400 -389.36607 -389.36607 -0.0003407279 -0.0006085649 0.00063757604 -0.0010511948 -389.36607 0 238415 -389.36607 -389.36607 5.1989103e-05 7.1753394e-05 -5.1626424e-05 0.00013584034 -389.36607 0 Loop time of 0.477164 on 1 procs for 497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365619422 -389.366069284 -389.366069284 Force two-norm initial, final = 0.209337 2.29383e-07 Force max component initial, final = 0.143874 1.63853e-07 Final line search alpha, max atom move = 1 1.63853e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4126 | 0.4126 | 0.4126 | 0.0 | 86.47 Neigh | 0.010025 | 0.010025 | 0.010025 | 0.0 | 2.10 Comm | 0.013293 | 0.013293 | 0.013293 | 0.0 | 2.79 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.10 Other | | 0.04069 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238415 -389.38856 -389.38856 -59.43546 -90.146352 31.847483 -120.00751 -389.38856 0 238500 -389.38886 -389.38886 -0.048903161 0.09400916 -2.1521159 1.9113973 -389.38886 0 238600 -389.38886 -389.38886 -0.016960842 -0.078288176 0.13455267 -0.10714702 -389.38886 0 238700 -389.38886 -389.38886 -0.0010752694 0.00087824777 -0.0026138075 -0.0014902484 -389.38886 0 238800 -389.38886 -389.38886 0.00015237822 -1.8450373e-05 -1.0242931e-05 0.00048582795 -389.38886 0 238900 -389.38886 -389.38886 -6.0361555e-10 3.53524e-08 -3.0988323e-08 -6.1749233e-09 -389.38886 0 239000 -389.38886 -389.38886 8.7994775e-10 2.1599391e-09 4.9121314e-09 -4.4322272e-09 -389.38886 0 239066 -389.38886 -389.38886 4.7181252e-10 -3.7490542e-09 -2.2232235e-09 7.3877153e-09 -389.38886 0 Loop time of 0.650152 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388563539 -389.38886493 -389.38886493 Force two-norm initial, final = 0.191367 1.29121e-11 Force max component initial, final = 0.144736 8.91025e-12 Final line search alpha, max atom move = 1 8.91025e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55751 | 0.55751 | 0.55751 | 0.0 | 85.75 Neigh | 0.018642 | 0.018642 | 0.018642 | 0.0 | 2.87 Comm | 0.018211 | 0.018211 | 0.018211 | 0.0 | 2.80 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.09 Other | | 0.05506 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 239066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239066 -389.40234 -389.40234 -43.046056 -62.978475 34.732892 -100.89258 -389.40234 0 239100 -389.40246 -389.40246 -0.49721178 0.73865704 -1.5699506 -0.66034175 -389.40246 0 239200 -389.40247 -389.40247 -0.10426742 0.49571404 -0.44220347 -0.36631283 -389.40247 0 239300 -389.40247 -389.40247 0.36725183 0.11992427 0.27525041 0.70658081 -389.40247 0 239400 -389.40247 -389.40247 -0.26862345 -0.69348164 -0.3395451 0.2271564 -389.40247 0 239500 -389.40247 -389.40247 -0.00010452865 -0.0039044792 0.01555837 -0.011967477 -389.40247 0 Loop time of 0.402108 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 = -389.402340833 -389.402468655 -389.402468655 Force two-norm initial, final = 0.151879 2.56002e-05 Force max component initial, final = 0.121669 1.87591e-05 Final line search alpha, max atom move = 1 1.87591e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35078 | 0.35078 | 0.35078 | 0.0 | 87.24 Neigh | 0.0064523 | 0.0064523 | 0.0064523 | 0.0 | 1.60 Comm | 0.010984 | 0.010984 | 0.010984 | 0.0 | 2.73 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.10 Other | | 0.03338 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 239500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239500 -389.40311 -389.40311 -18.022155 -34.765635 43.099554 -62.400384 -389.40311 0 239600 -389.40313 -389.40313 -0.99924696 -2.4782415 -1.2642841 0.74478475 -389.40313 0 239700 -389.40313 -389.40313 -0.47561471 -0.52746696 -0.17809568 -0.7212815 -389.40313 0 239800 -389.40313 -389.40313 -0.2139659 -0.28820176 -0.14556468 -0.20813126 -389.40313 0 239900 -389.40313 -389.40313 0.036597814 -0.19096428 0.21218322 0.088574496 -389.40313 0 240000 -389.40313 -389.40313 0.024605296 0.10331351 0.011537604 -0.041035222 -389.40313 0 240100 -389.40313 -389.40313 0.0038385505 0.00081991403 0.0061753077 0.0045204296 -389.40313 0 240200 -389.40313 -389.40313 0.0024776766 -0.0073480107 0.019914684 -0.0051336437 -389.40313 0 240300 -389.40313 -389.40313 3.5764703e-06 2.7956202e-06 2.4268671e-06 5.5069234e-06 -389.40313 0 240400 -389.40313 -389.40313 -4.7645028e-09 -1.1310188e-08 -2.4059496e-08 2.1076176e-08 -389.40313 0 240436 -389.40313 -389.40313 1.7363229e-08 1.9431138e-08 1.0987366e-08 2.1671181e-08 -389.40313 0 Loop time of 0.915198 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 = -389.403106697 -389.40313066 -389.40313066 Force two-norm initial, final = 0.100906 3.90562e-11 Force max component initial, final = 0.0752446 2.61332e-11 Final line search alpha, max atom move = 1 2.61332e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80584 | 0.80584 | 0.80584 | 0.0 | 88.05 Neigh | 0.0030091 | 0.0030091 | 0.0030091 | 0.0 | 0.33 Comm | 0.024763 | 0.024763 | 0.024763 | 0.0 | 2.71 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.10 Other | | 0.08049 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 240436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240436 -389.38795 -389.38795 12.189244 -12.948111 56.380634 -6.8647891 -389.38795 0 240500 -389.38805 -389.38805 -0.13848968 -0.16826302 0.087885199 -0.33509123 -389.38805 0 240600 -389.38805 -389.38805 -0.024092994 0.047608027 0.072997294 -0.1928843 -389.38805 0 240700 -389.38805 -389.38805 0.04059329 0.050136325 0.036209627 0.035433918 -389.38805 0 240800 -389.38805 -389.38805 -0.00020067948 8.3590506e-06 0.00028207239 -0.00089246988 -389.38805 0 240900 -389.38805 -389.38805 -7.3602397e-06 -9.2941569e-07 -1.401558e-05 -7.1357239e-06 -389.38805 0 241000 -389.38805 -389.38805 -7.6264546e-09 -1.80606e-08 -9.8335999e-09 5.0148361e-09 -389.38805 0 241100 -389.38805 -389.38805 7.3512313e-09 -1.288702e-08 2.0156329e-08 1.4784384e-08 -389.38805 0 241153 -389.38805 -389.38805 2.6603573e-12 -3.1672372e-09 2.4621371e-09 7.1308114e-10 -389.38805 0 Loop time of 0.718227 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387954726 -389.388053109 -389.388053109 Force two-norm initial, final = 0.0791458 5.5953e-12 Force max component initial, final = 0.0679837 3.81933e-12 Final line search alpha, max atom move = 1 3.81933e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62955 | 0.62955 | 0.62955 | 0.0 | 87.65 Neigh | 0.005501 | 0.005501 | 0.005501 | 0.0 | 0.77 Comm | 0.019555 | 0.019555 | 0.019555 | 0.0 | 2.72 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.11 Other | | 0.06273 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 241153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241153 -389.35553 -389.35553 47.81634 4.5288467 73.671755 65.248419 -389.35553 0 241200 -389.35599 -389.35599 0.9837451 0.73927098 2.5697343 -0.35777 -389.35599 0 241300 -389.356 -389.356 -1.1794664 -2.1684116 -0.84500745 -0.52498006 -389.356 0 241400 -389.356 -389.356 -0.93138383 -1.5786748 -1.0571169 -0.15835981 -389.356 0 241500 -389.356 -389.356 -0.49774542 -0.46873791 -0.60919474 -0.41530361 -389.356 0 241600 -389.356 -389.356 0.24502585 0.2033632 0.46402163 0.067692707 -389.356 0 241700 -389.356 -389.356 0.090033776 0.13925527 -0.00039880638 0.13124486 -389.356 0 241800 -389.356 -389.356 0.09072677 0.2051681 0.12504855 -0.05803634 -389.356 0 241900 -389.356 -389.356 -1.8070076e-06 -0.001095422 0.00037512188 0.00071487905 -389.356 0 242000 -389.356 -389.356 -1.5751513e-06 -6.6161263e-06 2.2989566e-06 -4.0828441e-07 -389.356 0 242100 -389.356 -389.356 -1.3233515e-07 -1.9471179e-07 -4.4728876e-08 -1.5756479e-07 -389.356 0 242200 -389.356 -389.356 1.0863155e-08 1.6358046e-08 1.8343197e-08 -2.1117765e-09 -389.356 0 242300 -389.356 -389.356 8.3136693e-09 1.229508e-08 6.1475127e-09 6.498415e-09 -389.356 0 242315 -389.356 -389.356 7.6330874e-09 4.233098e-09 1.0488786e-08 8.1773782e-09 -389.356 0 Loop time of 1.15894 on 1 procs for 1162 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 = -389.35553317 -389.355998427 -389.355998427 Force two-norm initial, final = 0.139397 1.86666e-11 Force max component initial, final = 0.0888356 1.26476e-11 Final line search alpha, max atom move = 1 1.26476e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.018 | 1.018 | 1.018 | 0.0 | 87.84 Neigh | 0.0051389 | 0.0051389 | 0.0051389 | 0.0 | 0.44 Comm | 0.031656 | 0.031656 | 0.031656 | 0.0 | 2.73 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.10 Other | | 0.1027 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 242315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242315 -389.30655 -389.30655 92.317031 28.842742 93.319149 154.7892 -389.30655 0 242400 -389.3078 -389.3078 -0.7876499 0.0021097169 -1.0600179 -1.3050415 -389.3078 0 242500 -389.30781 -389.30781 0.0030173378 0.0032439729 0.010525454 -0.0047174137 -389.30781 0 242600 -389.30781 -389.30781 0.0028091483 0.0039152519 0.0028731291 0.0016390639 -389.30781 0 242700 -389.30781 -389.30781 1.0493884e-07 4.3818885e-05 6.4500892e-05 -0.00010800496 -389.30781 0 242800 -389.30781 -389.30781 2.2113503e-07 2.4780868e-07 2.4972823e-07 1.6586818e-07 -389.30781 0 242868 -389.30781 -389.30781 -2.2672689e-09 2.63705e-09 1.4783351e-10 -9.5866901e-09 -389.30781 0 Loop time of 0.618984 on 1 procs for 553 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 = -389.306550913 -389.307808673 -389.307808673 Force two-norm initial, final = 0.2474 1.25286e-11 Force max component initial, final = 0.186668 1.15611e-11 Final line search alpha, max atom move = 1 1.15611e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53946 | 0.53946 | 0.53946 | 0.0 | 87.15 Neigh | 0.014882 | 0.014882 | 0.014882 | 0.0 | 2.40 Comm | 0.015774 | 0.015774 | 0.015774 | 0.0 | 2.55 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.09 Other | | 0.04823 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 242868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242868 -389.24422 -389.24422 146.42761 69.237166 113.05317 256.99249 -389.24422 0 242900 -389.24667 -389.24667 6.5901845 7.8337246 7.6230468 4.3137821 -389.24667 0 243000 -389.24682 -389.24682 -1.0954623 -3.0919069 1.0016668 -1.1961467 -389.24682 0 243100 -389.24682 -389.24682 -0.65513794 -0.5129824 -0.86022364 -0.59220778 -389.24682 0 243200 -389.24682 -389.24682 -0.057441787 0.039550947 -0.033490234 -0.17838608 -389.24682 0 243300 -389.24682 -389.24682 -0.0032298857 -0.0047308478 0.0072322895 -0.012191099 -389.24682 0 243400 -389.24682 -389.24682 -6.139783e-05 -6.088365e-05 -8.1979247e-05 -4.1330593e-05 -389.24682 0 243422 -389.24682 -389.24682 -1.0252817e-05 -8.9962968e-06 -1.1211735e-05 -1.055042e-05 -389.24682 0 Loop time of 0.55805 on 1 procs for 554 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 = -389.244222844 -389.246819446 -389.246819446 Force two-norm initial, final = 0.37988 2.39124e-08 Force max component initial, final = 0.309979 1.35259e-08 Final line search alpha, max atom move = 1 1.35259e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45954 | 0.45954 | 0.45954 | 0.0 | 82.35 Neigh | 0.036017 | 0.036017 | 0.036017 | 0.0 | 6.45 Comm | 0.016569 | 0.016569 | 0.016569 | 0.0 | 2.97 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.09 Other | | 0.04533 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 89 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 : 243422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243422 -389.17456 -389.17456 205.21299 122.73379 129.88679 363.01839 -389.17456 0 243500 -389.1789 -389.1789 -10.544032 -8.1898902 -15.375896 -8.0663089 -389.1789 0 243600 -389.17901 -389.17901 -2.3346382 -2.3393872 -3.4098555 -1.2546719 -389.17901 0 243700 -389.17903 -389.17903 -4.216359 -6.208741 -3.1454312 -3.2949047 -389.17903 0 243800 -389.17905 -389.17905 11.144187 15.317939 7.897823 10.216799 -389.17905 0 243900 -389.17906 -389.17906 0.083638037 0.40562881 0.078314056 -0.23302876 -389.17906 0 244000 -389.17906 -389.17906 -0.03597076 -0.058473127 -0.075407794 0.02596864 -389.17906 0 244100 -389.17906 -389.17906 -0.0025148374 0.0046529768 -0.0054056587 -0.0067918302 -389.17906 0 244200 -389.17906 -389.17906 -0.00026750355 -0.00027157392 -0.00033642405 -0.00019451268 -389.17906 0 244300 -389.17906 -389.17906 1.8639163e-07 -2.5872693e-07 -2.4003209e-07 1.0579339e-06 -389.17906 0 244400 -389.17906 -389.17906 -2.5176821e-10 -5.3252787e-10 -4.0232959e-09 3.8005191e-09 -389.17906 0 244407 -389.17906 -389.17906 3.5476941e-09 -3.6214735e-10 3.6923162e-09 7.3129134e-09 -389.17906 0 Loop time of 1.2271 on 1 procs for 985 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 = -389.174557912 -389.179056458 -389.179056458 Force two-norm initial, final = 0.522259 1.63246e-11 Force max component initial, final = 0.438006 8.82336e-12 Final line search alpha, max atom move = 1 8.82336e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0005 | 1.0005 | 1.0005 | 0.0 | 81.53 Neigh | 0.09733 | 0.09733 | 0.09733 | 0.0 | 7.93 Comm | 0.031214 | 0.031214 | 0.031214 | 0.0 | 2.54 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.08 Other | | 0.09689 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 146 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244407 -389.10593 -389.10593 262.34049 184.69028 140.51163 461.81956 -389.10593 0 244500 -389.11251 -389.11251 -16.202376 -35.165252 -6.0558141 -7.3860606 -389.11251 0 244600 -389.11269 -389.11269 -11.981427 5.3747392 -31.014806 -10.304213 -389.11269 0 244700 -389.11269 -389.11269 0.83319182 1.0926586 1.0057645 0.40115231 -389.11269 0 244800 -389.11269 -389.11269 0.023675548 0.04307113 -0.046353868 0.074309383 -389.11269 0 244900 -389.11269 -389.11269 0.0021591783 0.0023712034 0.0015522277 0.0025541039 -389.11269 0 245000 -389.11269 -389.11269 0.00086369812 -0.0057943627 0.004320171 0.004065286 -389.11269 0 245100 -389.11269 -389.11269 0.0003640369 0.00035393591 0.00073458801 3.5867807e-06 -389.11269 0 245200 -389.11269 -389.11269 3.1372402e-07 3.0706105e-07 3.0357975e-07 3.3053126e-07 -389.11269 0 245300 -389.11269 -389.11269 -5.1540758e-08 -3.5947112e-08 -7.8828603e-08 -3.9846559e-08 -389.11269 0 245324 -389.11269 -389.11269 -4.1858921e-09 -4.6307475e-09 -5.8467764e-09 -2.0801524e-09 -389.11269 0 Loop time of 1.08609 on 1 procs for 917 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 = -389.105925922 -389.112691217 -389.112691217 Force two-norm initial, final = 0.659052 1.49242e-11 Force max component initial, final = 0.557479 7.0618e-12 Final line search alpha, max atom move = 1 7.0618e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91198 | 0.91198 | 0.91198 | 0.0 | 83.97 Neigh | 0.065667 | 0.065667 | 0.065667 | 0.0 | 6.05 Comm | 0.028614 | 0.028614 | 0.028614 | 0.0 | 2.63 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.08 Other | | 0.07875 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 143 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245324 -389.04765 -389.04765 309.92512 247.96362 141.92468 539.88705 -389.04765 0 245400 -389.05624 -389.05624 25.956048 20.897743 32.718768 24.251634 -389.05624 0 245500 -389.05648 -389.05648 0.67673683 0.77038888 0.63984251 0.61997911 -389.05648 0 245600 -389.05648 -389.05648 0.8641541 2.4549347 -1.2634949 1.4010225 -389.05648 0 245700 -389.05648 -389.05648 0.16877822 0.037422889 0.47768284 -0.0087710674 -389.05648 0 245800 -389.05648 -389.05648 0.13297816 -0.20811987 0.16162405 0.44543029 -389.05648 0 245900 -389.05648 -389.05648 0.2994116 0.19202892 0.18666778 0.51953809 -389.05648 0 246000 -389.05648 -389.05648 0.050233009 -0.027847372 0.014135357 0.16441104 -389.05648 0 246100 -389.05648 -389.05648 0.0046654352 0.0041885879 0.0050353275 0.0047723902 -389.05648 0 246200 -389.05648 -389.05648 0.0015472351 0.0018875944 -0.0029212877 0.0056753986 -389.05648 0 246275 -389.05648 -389.05648 -0.00031599731 -0.00029719206 -0.00040821836 -0.0002425815 -389.05648 0 Loop time of 1.03132 on 1 procs for 951 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 = -389.047646451 -389.056482983 -389.056482983 Force two-norm initial, final = 0.771755 6.83002e-07 Force max component initial, final = 0.652133 4.93479e-07 Final line search alpha, max atom move = 1 4.93479e-07 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88446 | 0.88446 | 0.88446 | 0.0 | 85.76 Neigh | 0.04511 | 0.04511 | 0.04511 | 0.0 | 4.37 Comm | 0.026675 | 0.026675 | 0.026675 | 0.0 | 2.59 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.08 Other | | 0.07407 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246275 -389.00739 -389.00739 338.6519 301.37574 132.43499 582.14498 -389.00739 0 246300 -389.01606 -389.01606 -107.18388 -81.175396 -101.86924 -138.50701 -389.01606 0 246400 -389.01708 -389.01708 32.313461 42.378565 23.427679 31.134139 -389.01708 0 246500 -389.01719 -389.01719 0.37399023 0.89808698 -0.73381442 0.95769812 -389.01719 0 246600 -389.01719 -389.01719 2.0795925 2.750617 0.75562237 2.7325379 -389.01719 0 246700 -389.01719 -389.01719 -0.43013162 -1.2807255 -0.26623584 0.25656644 -389.01719 0 246800 -389.01719 -389.01719 0.012074999 -0.039664335 0.046522127 0.029367206 -389.01719 0 246900 -389.01719 -389.01719 -5.3113436e-06 0.0010374826 -0.0015325791 0.00047916251 -389.01719 0 247000 -389.01719 -389.01719 1.9317024e-08 -1.4744697e-07 -7.7329816e-07 9.786962e-07 -389.01719 0 247100 -389.01719 -389.01719 -4.2202486e-08 -1.9213374e-07 2.5376497e-08 4.014978e-08 -389.01719 0 247137 -389.01719 -389.01719 -3.6729638e-10 -6.9678879e-09 -1.2586362e-08 1.8452361e-08 -389.01719 0 Loop time of 1.03521 on 1 procs for 862 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 = -389.007394311 -389.017190554 -389.017190554 Force two-norm initial, final = 0.838842 2.97307e-11 Force max component initial, final = 0.703735 2.23062e-11 Final line search alpha, max atom move = 1 2.23062e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88393 | 0.88393 | 0.88393 | 0.0 | 85.39 Neigh | 0.026989 | 0.026989 | 0.026989 | 0.0 | 2.61 Comm | 0.036338 | 0.036338 | 0.036338 | 0.0 | 3.51 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.08 Other | | 0.087 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 247137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247137 -388.98803 -388.98803 341.04885 332.77046 113.24616 577.12993 -388.98803 0 247200 -388.99665 -388.99665 74.139921 91.200906 64.501554 66.717304 -388.99665 0 247300 -388.99698 -388.99698 9.5026146 5.6785892 11.268143 11.561111 -388.99698 0 247400 -388.99698 -388.99698 -0.3787869 -0.14643589 -0.55441165 -0.43551315 -388.99698 0 247500 -388.99699 -388.99699 0.050546729 0.065205751 0.063069047 0.02336539 -388.99699 0 247600 -388.99699 -388.99699 0.059041525 0.062476861 0.051820905 0.06282681 -388.99699 0 247700 -388.99699 -388.99699 0.0010485009 0.0010530864 0.00069713992 0.0013952765 -388.99699 0 247800 -388.99699 -388.99699 3.8175588e-06 1.5080135e-07 -4.3133863e-05 5.4435739e-05 -388.99699 0 247900 -388.99699 -388.99699 -1.3591786e-07 -1.5475383e-06 1.9532408e-06 -8.1345614e-07 -388.99699 0 247994 -388.99699 -388.99699 3.5616663e-09 3.183254e-09 5.6812938e-09 1.8204513e-09 -388.99699 0 Loop time of 1.46225 on 1 procs for 857 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 = -388.988032226 -388.996986266 -388.996986266 Force two-norm initial, final = 0.842686 1.08619e-11 Force max component initial, final = 0.698289 6.88114e-12 Final line search alpha, max atom move = 1 6.88114e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1791 | 1.1791 | 1.1791 | 0.0 | 80.63 Neigh | 0.12077 | 0.12077 | 0.12077 | 0.0 | 8.26 Comm | 0.043108 | 0.043108 | 0.043108 | 0.0 | 2.95 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.06 Other | | 0.1183 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247994 -388.98627 -388.98627 315.31779 333.34726 88.260992 524.34511 -388.98627 0 248000 -388.98975 -388.98975 43.313359 106.47336 -60.253424 83.720144 -388.98975 0 248100 -388.99293 -388.99293 42.092797 59.999063 28.329176 37.950152 -388.99293 0 248200 -388.99294 -388.99294 -0.95319735 -1.2038049 -1.7625133 0.1067262 -388.99294 0 248300 -388.99295 -388.99295 -0.63987206 -0.52294187 -1.1672694 -0.22940486 -388.99295 0 248400 -388.99295 -388.99295 0.0087344313 -0.0056470962 0.015757346 0.016093044 -388.99295 0 248500 -388.99295 -388.99295 0.0040383335 0.028508048 0.013258911 -0.029651959 -388.99295 0 248587 -388.99295 -388.99295 -0.0018242703 0.0041321211 0.0005021397 -0.010107072 -388.99295 0 Loop time of 0.678956 on 1 procs for 593 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 = -388.986267674 -388.992946513 -388.992946513 Force two-norm initial, final = 0.779106 1.34266e-05 Force max component initial, final = 0.634972 1.22394e-05 Final line search alpha, max atom move = 1 1.22394e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55588 | 0.55588 | 0.55588 | 0.0 | 81.87 Neigh | 0.0439 | 0.0439 | 0.0439 | 0.0 | 6.47 Comm | 0.020486 | 0.020486 | 0.020486 | 0.0 | 3.02 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.10 Other | | 0.0579 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 88 Dangerous builds = 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 : 248587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248587 -388.99508 -388.99508 266.56009 302.48832 61.901576 435.29038 -388.99508 0 248600 -388.9979 -388.9979 65.400904 97.079051 54.140956 44.982705 -388.9979 0 248700 -388.99917 -388.99917 0.36611766 -0.1465192 -0.45395989 1.6988321 -388.99917 0 248800 -388.99919 -388.99919 -0.23921985 0.27311316 -0.36739087 -0.62338183 -388.99919 0 248900 -388.99919 -388.99919 -0.097714938 -0.087321712 -0.025909735 -0.17991337 -388.99919 0 249000 -388.99919 -388.99919 0.044529053 0.066057421 0.033534696 0.033995042 -388.99919 0 249100 -388.99919 -388.99919 -0.0037750195 0.012626873 0.0023523143 -0.026304246 -388.99919 0 249200 -388.99919 -388.99919 0.00082612375 0.015038673 -0.010250563 -0.0023097383 -388.99919 0 249214 -388.99919 -388.99919 -0.0044227519 -0.006663292 -0.0029243188 -0.003680645 -388.99919 0 Loop time of 0.795337 on 1 procs for 627 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 = -388.995082758 -388.999191856 -388.999191856 Force two-norm initial, final = 0.660364 1.06204e-05 Force max component initial, final = 0.52752 8.07804e-06 Final line search alpha, max atom move = 1 8.07804e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64233 | 0.64233 | 0.64233 | 0.0 | 80.76 Neigh | 0.055335 | 0.055335 | 0.055335 | 0.0 | 6.96 Comm | 0.022195 | 0.022195 | 0.022195 | 0.0 | 2.79 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.08 Other | | 0.07466 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249214 -389.00747 -389.00747 202.61921 246.18721 36.826202 324.84422 -389.00747 0 249300 -389.0095 -389.0095 -6.6455907 0.76880703 -14.346654 -6.3589252 -389.0095 0 249400 -389.00955 -389.00955 -0.12914289 -0.095960127 -0.07008068 -0.22138787 -389.00955 0 249500 -389.00955 -389.00955 -0.020076719 -0.10230224 -0.060495315 0.10256739 -389.00955 0 249600 -389.00955 -389.00955 -0.32331143 -0.39620666 -0.29212327 -0.28160435 -389.00955 0 249700 -389.00955 -389.00955 -3.0844353e-05 0.00010155491 -0.00014723716 -4.6850801e-05 -389.00955 0 249800 -389.00955 -389.00955 -1.5259118e-06 1.0797361e-06 -1.0209168e-05 4.5516968e-06 -389.00955 0 249900 -389.00955 -389.00955 -2.3339567e-08 1.292316e-07 -2.3075407e-07 3.1503769e-08 -389.00955 0 249973 -389.00955 -389.00955 1.4177568e-09 -9.2020733e-10 4.3153625e-09 8.5811513e-10 -389.00955 0 Loop time of 0.9153 on 1 procs for 759 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 = -389.007471658 -389.009545588 -389.009545588 Force two-norm initial, final = 0.505259 6.40795e-12 Force max component initial, final = 0.393899 5.23569e-12 Final line search alpha, max atom move = 1 5.23569e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79684 | 0.79684 | 0.79684 | 0.0 | 87.06 Neigh | 0.01485 | 0.01485 | 0.01485 | 0.0 | 1.62 Comm | 0.024029 | 0.024029 | 0.024029 | 0.0 | 2.63 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.10 Other | | 0.07855 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 249973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249973 -389.0183 -389.0183 132.38151 174.29421 14.150427 208.69988 -389.0183 0 250000 -389.01897 -389.01897 -12.945821 -15.087236 -12.633958 -11.11627 -389.01897 0 250100 -389.01909 -389.01909 0.91472923 -0.29261609 -1.3208577 4.3576615 -389.01909 0 250200 -389.01909 -389.01909 0.37793403 1.0931113 0.16488422 -0.12419345 -389.01909 0 250300 -389.01909 -389.01909 0.75793346 0.79423837 0.41886904 1.060693 -389.01909 0 250400 -389.01909 -389.01909 0.0059350422 -0.036873482 0.064364066 -0.0096854572 -389.01909 0 250500 -389.01909 -389.01909 0.0002405157 0.00023219154 0.00022263979 0.00026671575 -389.01909 0 250600 -389.01909 -389.01909 2.2210148e-05 2.5009574e-05 3.3109216e-05 8.5116525e-06 -389.01909 0 250700 -389.01909 -389.01909 9.2985484e-09 -3.8277516e-08 1.1633533e-08 5.4539629e-08 -389.01909 0 250792 -389.01909 -389.01909 1.6852881e-10 -4.1777925e-09 1.8246745e-09 2.8587045e-09 -389.01909 0 Loop time of 0.964749 on 1 procs for 819 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 = -389.018297516 -389.019094729 -389.019094729 Force two-norm initial, final = 0.335518 6.8388e-12 Force max component initial, final = 0.253166 5.06847e-12 Final line search alpha, max atom move = 1 5.06847e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81811 | 0.81811 | 0.81811 | 0.0 | 84.80 Neigh | 0.026575 | 0.026575 | 0.026575 | 0.0 | 2.75 Comm | 0.025164 | 0.025164 | 0.025164 | 0.0 | 2.61 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.09 Other | | 0.09389 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250792 -389.02449 -389.02449 60.440735 94.354159 -6.201477 93.169524 -389.02449 0 250800 -389.02458 -389.02458 12.727179 14.319212 11.063877 12.798449 -389.02458 0 250900 -389.02464 -389.02464 1.5914265 1.8781021 1.3543133 1.5418639 -389.02464 0 251000 -389.02464 -389.02464 -0.074682469 -0.12991233 -0.051702033 -0.042433042 -389.02464 0 251100 -389.02464 -389.02464 -0.00025668724 -0.0010130619 -0.0019712433 0.0022142434 -389.02464 0 251200 -389.02464 -389.02464 -5.0154222e-05 -5.2554841e-05 -5.2145804e-05 -4.5762019e-05 -389.02464 0 251300 -389.02464 -389.02464 -1.3071654e-07 -6.3575983e-08 -2.3060579e-07 -9.7967845e-08 -389.02464 0 251385 -389.02464 -389.02464 -1.7326083e-09 -1.994564e-09 -1.2450743e-09 -1.9581867e-09 -389.02464 0 Loop time of 1.09333 on 1 procs for 593 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 = -389.024487927 -389.024641627 -389.024641627 Force two-norm initial, final = 0.163103 3.88307e-12 Force max component initial, final = 0.114486 2.42018e-12 Final line search alpha, max atom move = 1 2.42018e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91153 | 0.91153 | 0.91153 | 0.0 | 83.37 Neigh | 0.03701 | 0.03701 | 0.03701 | 0.0 | 3.39 Comm | 0.033711 | 0.033711 | 0.033711 | 0.0 | 3.08 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.06 Other | | 0.1103 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 251385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251385 -389.02464 -389.02464 -9.8533103 13.006982 -24.851206 -17.715707 -389.02464 0 251400 -389.02465 -389.02465 6.8691705 2.8398524 6.3949129 11.372746 -389.02465 0 251500 -389.02465 -389.02465 0.14567588 0.10895901 0.1098397 0.21822893 -389.02465 0 251600 -389.02465 -389.02465 0.12853282 0.23423766 -0.056623023 0.20798384 -389.02465 0 251700 -389.02465 -389.02465 0.038521641 0.048942888 0.020934608 0.045687427 -389.02465 0 251800 -389.02465 -389.02465 0.0040387447 0.0026286969 0.0014983727 0.0079891644 -389.02465 0 251874 -389.02465 -389.02465 1.6913306e-06 -3.9518056e-06 3.2637353e-06 5.7620622e-06 -389.02465 0 Loop time of 0.59909 on 1 procs for 489 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 = -389.024644268 -389.024651498 -389.024651498 Force two-norm initial, final = 0.0406477 2.44254e-08 Force max component initial, final = 0.0301567 6.99222e-09 Final line search alpha, max atom move = 1 6.99222e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53543 | 0.53543 | 0.53543 | 0.0 | 89.37 Neigh | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.21 Comm | 0.014298 | 0.014298 | 0.014298 | 0.0 | 2.39 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.09 Other | | 0.04745 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 3 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 : 251874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251874 -389.0189 -389.0189 -78.546579 -67.663303 -43.127347 -124.84909 -389.0189 0 251900 -389.01915 -389.01915 -6.4142567 -5.6741102 -7.2355637 -6.3330962 -389.01915 0 252000 -389.01919 -389.01919 1.7811864 2.3816329 2.3017111 0.66021522 -389.01919 0 252100 -389.01919 -389.01919 0.22883739 0.42154488 0.013228239 0.25173904 -389.01919 0 252200 -389.01919 -389.01919 0.082653775 0.047985512 0.11711838 0.082857435 -389.01919 0 252300 -389.01919 -389.01919 -0.0026749797 -0.059111697 0.10944122 -0.058354467 -389.01919 0 252400 -389.01919 -389.01919 -0.00069728547 -0.00071406776 -0.00074381791 -0.00063397073 -389.01919 0 252500 -389.01919 -389.01919 -2.156455e-07 -5.8521456e-08 -1.3798043e-07 -4.5043461e-07 -389.01919 0 252594 -389.01919 -389.01919 2.004599e-08 1.9166039e-08 2.3550187e-08 1.7421744e-08 -389.01919 0 Loop time of 0.805342 on 1 procs for 720 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 = -389.018897691 -389.019190882 -389.019190882 Force two-norm initial, final = 0.183661 4.35102e-11 Force max component initial, final = 0.1515 2.85728e-11 Final line search alpha, max atom move = 1 2.85728e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67932 | 0.67932 | 0.67932 | 0.0 | 84.35 Neigh | 0.021043 | 0.021043 | 0.021043 | 0.0 | 2.61 Comm | 0.021653 | 0.021653 | 0.021653 | 0.0 | 2.69 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.09 Other | | 0.08242 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 252594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252594 -389.00886 -389.00886 -146.09978 -145.88101 -62.001996 -230.41633 -389.00886 0 252600 -389.00944 -389.00944 -83.596447 -55.66093 -117.72479 -77.403623 -389.00944 0 252700 -389.0099 -389.0099 1.7298311 -1.049381 6.6952966 -0.45642245 -389.0099 0 252800 -389.00991 -389.00991 0.026692374 -0.96539837 0.7392822 0.30619328 -389.00991 0 252900 -389.00991 -389.00991 0.041843042 0.038790734 0.04612374 0.040614653 -389.00991 0 253000 -389.00991 -389.00991 -0.00070024871 -0.00068885058 -0.00067618042 -0.00073571514 -389.00991 0 253100 -389.00991 -389.00991 1.3459055e-08 3.1158963e-07 5.9368988e-08 -3.3058146e-07 -389.00991 0 253200 -389.00991 -389.00991 -1.1887131e-09 -3.4683367e-09 -7.1982653e-10 6.2202399e-10 -389.00991 0 Loop time of 0.720595 on 1 procs for 606 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 = -389.008857602 -389.009910957 -389.009910957 Force two-norm initial, final = 0.345836 6.26056e-12 Force max component initial, final = 0.279562 4.20719e-12 Final line search alpha, max atom move = 1 4.20719e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60247 | 0.60247 | 0.60247 | 0.0 | 83.61 Neigh | 0.042116 | 0.042116 | 0.042116 | 0.0 | 5.84 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 2.75 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.09 Other | | 0.05544 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253200 -388.99778 -388.99778 -212.00269 -217.45132 -81.773519 -336.78323 -388.99778 0 253300 -389.00019 -389.00019 -1.2913827 -1.7523695 0.32214997 -2.4439286 -389.00019 0 253400 -389.0002 -389.0002 0.49034455 0.0051238347 0.039428157 1.4264816 -389.0002 0 253500 -389.0002 -389.0002 0.59197232 1.3914315 -0.38617065 0.77065611 -389.0002 0 253600 -389.0002 -389.0002 0.029284167 0.12835482 0.020079417 -0.060581733 -389.0002 0 253700 -389.0002 -389.0002 -0.0050782588 -0.051770407 0.032363779 0.0041718517 -389.0002 0 253800 -389.0002 -389.0002 0.00074277235 0.0017122811 -0.0012478013 0.0017638372 -389.0002 0 253900 -389.0002 -389.0002 -5.4593719e-06 -4.3873097e-06 1.7983362e-05 -2.9974168e-05 -389.0002 0 253999 -389.0002 -389.0002 -6.5354194e-08 -9.8209598e-08 -6.1485173e-08 -3.636781e-08 -389.0002 0 Loop time of 0.925283 on 1 procs for 799 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 = -388.997775338 -389.000203133 -389.000203133 Force two-norm initial, final = 0.506 1.52792e-10 Force max component initial, final = 0.408499 1.19083e-10 Final line search alpha, max atom move = 1 1.19083e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78931 | 0.78931 | 0.78931 | 0.0 | 85.30 Neigh | 0.030722 | 0.030722 | 0.030722 | 0.0 | 3.32 Comm | 0.025765 | 0.025765 | 0.025765 | 0.0 | 2.78 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.09 Other | | 0.0785 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 253999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253999 -388.99079 -388.99079 -276.1194 -279.13025 -103.41946 -445.8085 -388.99079 0 254000 -388.99089 -388.99089 51.628444 50.102379 171.24065 -66.457699 -388.99089 0 254100 -388.99528 -388.99528 16.971421 16.136475 9.8496518 24.928135 -388.99528 0 254200 -388.99541 -388.99541 -0.38554742 -2.0085371 -0.8594309 1.7113258 -388.99541 0 254300 -388.99541 -388.99541 -0.14098185 -0.079082881 -0.16587389 -0.17798879 -388.99541 0 254331 -388.99541 -388.99541 0.06762796 0.052381533 0.093442495 0.057059853 -388.99541 0 Loop time of 0.404083 on 1 procs for 332 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990791741 -388.99541123 -388.99541123 Force two-norm initial, final = 0.663333 0.000237902 Force max component initial, final = 0.540501 0.000113205 Final line search alpha, max atom move = 1 0.000113205 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3143 | 0.3143 | 0.3143 | 0.0 | 77.78 Neigh | 0.042215 | 0.042215 | 0.042215 | 0.0 | 10.45 Comm | 0.012999 | 0.012999 | 0.012999 | 0.0 | 3.22 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.09 Other | | 0.03411 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 254331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254331 -388.99502 -388.99502 -336.31727 -326.10768 -127.23957 -555.60457 -388.99502 0 254400 -389.00235 -389.00235 -39.422269 -34.698053 -113.46888 29.900129 -389.00235 0 254500 -389.00268 -389.00268 23.883718 16.866994 21.086786 33.697376 -389.00268 0 254600 -389.00269 -389.00269 1.1561543 0.88893878 0.83676265 1.7427616 -389.00269 0 254700 -389.00269 -389.00269 -1.2355133 0.067664562 0.080128087 -3.8543326 -389.00269 0 254800 -389.00269 -389.00269 -0.19102068 -0.29968989 -0.092597946 -0.1807742 -389.00269 0 254900 -389.00269 -389.00269 0.0020963541 -0.016564881 -0.0051508464 0.02800479 -389.00269 0 255000 -389.00269 -389.00269 0.036076574 0.064476143 0.042865988 0.00088758958 -389.00269 0 255100 -389.00269 -389.00269 -0.0017083399 -0.014787864 -0.01018522 0.019848065 -389.00269 0 255200 -389.00269 -389.00269 2.2881991e-05 1.3390521e-05 1.6927973e-05 3.8327479e-05 -389.00269 0 255300 -389.00269 -389.00269 5.8815855e-06 5.7832533e-06 6.500934e-06 5.3605693e-06 -389.00269 0 255400 -389.00269 -389.00269 -4.6589641e-09 2.1974639e-08 -5.9998271e-08 2.404674e-08 -389.00269 0 255419 -389.00269 -389.00269 7.1294942e-11 -2.339052e-09 -9.045456e-09 1.1598393e-08 -389.00269 0 Loop time of 1.37946 on 1 procs for 1088 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 = -388.995023351 -389.002694959 -389.002694959 Force two-norm initial, final = 0.813268 3.23462e-11 Force max component initial, final = 0.673192 1.40531e-11 Final line search alpha, max atom move = 1 1.40531e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.138 | 1.138 | 1.138 | 0.0 | 82.50 Neigh | 0.07203 | 0.07203 | 0.07203 | 0.0 | 5.22 Comm | 0.034285 | 0.034285 | 0.034285 | 0.0 | 2.49 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.10 Other | | 0.1336 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255419 -389.01868 -389.01868 -384.24085 -349.68184 -150.3254 -652.7153 -389.01868 0 255500 -389.02902 -389.02902 16.321636 20.158907 19.951558 8.8544437 -389.02902 0 255600 -389.02947 -389.02947 -0.060946152 -11.720583 16.847254 -5.3095094 -389.02947 0 255700 -389.02948 -389.02948 -1.0281813 -0.32481033 -0.90248806 -1.8572456 -389.02948 0 255800 -389.02948 -389.02948 0.0016358155 0.020679376 -0.013737715 -0.0020342151 -389.02948 0 255900 -389.02948 -389.02948 0.11511085 0.11748835 0.31026692 -0.082422727 -389.02948 0 256000 -389.02948 -389.02948 0.35430998 0.50842067 0.22403938 0.3304699 -389.02948 0 256100 -389.02948 -389.02948 0.14787545 0.13499946 0.11816809 0.19045879 -389.02948 0 256200 -389.02948 -389.02948 -0.036380709 -0.038769722 -0.035767921 -0.034604485 -389.02948 0 256300 -389.02948 -389.02948 -2.3908206e-05 -3.259106e-05 -2.5164186e-05 -1.3969371e-05 -389.02948 0 256400 -389.02948 -389.02948 8.1953102e-08 -2.0639664e-07 -2.3484948e-07 6.8710542e-07 -389.02948 0 256500 -389.02948 -389.02948 -8.634844e-10 5.7408263e-09 6.3720254e-10 -8.968482e-09 -389.02948 0 256551 -389.02948 -389.02948 -1.3899555e-08 -1.7292616e-08 -2.7792361e-08 3.3863125e-09 -389.02948 0 Loop time of 1.20899 on 1 procs for 1132 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 = -389.018680028 -389.029479894 -389.029479894 Force two-norm initial, final = 0.936773 4.51477e-11 Force max component initial, final = 0.790192 3.36082e-11 Final line search alpha, max atom move = 1 3.36082e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0126 | 1.0126 | 1.0126 | 0.0 | 83.76 Neigh | 0.05763 | 0.05763 | 0.05763 | 0.0 | 4.77 Comm | 0.035181 | 0.035181 | 0.035181 | 0.0 | 2.91 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.09 Other | | 0.1022 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256551 -389.06747 -389.06747 -407.77395 -340.45343 -166.79505 -716.07338 -389.06747 0 256600 -389.07894 -389.07894 50.874671 14.346785 58.53426 79.742967 -389.07894 0 256700 -389.07992 -389.07992 7.5122518 9.6885544 5.5877613 7.2604397 -389.07992 0 256800 -389.07993 -389.07993 -0.57669501 -0.10443405 -0.6810388 -0.94461217 -389.07993 0 256900 -389.07993 -389.07993 0.31705273 0.58355885 -0.21820282 0.58580216 -389.07993 0 257000 -389.07993 -389.07993 -0.0014224966 -0.0014322716 -0.00062333408 -0.0022118841 -389.07993 0 257100 -389.07993 -389.07993 -9.1410949e-05 -3.0067292e-05 -0.00016729642 -7.6869139e-05 -389.07993 0 257200 -389.07993 -389.07993 -1.5741773e-07 -4.0642136e-07 4.1573695e-07 -4.8156877e-07 -389.07993 0 257300 -389.07993 -389.07993 -3.440757e-09 8.9445097e-09 -8.7001478e-09 -1.0566633e-08 -389.07993 0 257374 -389.07993 -389.07993 1.4786397e-09 2.6713575e-09 8.4488435e-10 9.1967738e-10 -389.07993 0 Loop time of 0.96417 on 1 procs for 823 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 = -389.067472311 -389.079933966 -389.079933966 Force two-norm initial, final = 1.00583 4.30573e-12 Force max component initial, final = 0.866031 3.22748e-12 Final line search alpha, max atom move = 1 3.22748e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77669 | 0.77669 | 0.77669 | 0.0 | 80.56 Neigh | 0.069879 | 0.069879 | 0.069879 | 0.0 | 7.25 Comm | 0.026709 | 0.026709 | 0.026709 | 0.0 | 2.77 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.09 Other | | 0.08985 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 257374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257374 -389.14017 -389.14017 -399.55365 -298.09952 -171.38326 -729.17819 -389.14017 0 257400 -389.14956 -389.14956 -265.01459 -234.65005 -301.81255 -258.58117 -389.14956 0 257500 -389.15189 -389.15189 8.3855172 13.932911 6.7357989 4.4878422 -389.15189 0 257600 -389.1519 -389.1519 0.47440867 0.38537476 1.7687616 -0.73091032 -389.1519 0 257700 -389.1519 -389.1519 -0.065389659 -0.067939167 -0.10086769 -0.027362121 -389.1519 0 257800 -389.1519 -389.1519 -0.002389162 -0.004231187 -0.0031538922 0.00021759318 -389.1519 0 257900 -389.1519 -389.1519 -0.00063213946 -0.00058210474 -0.00071026163 -0.00060405201 -389.1519 0 258000 -389.1519 -389.1519 -1.273011e-07 -3.5178753e-08 -7.7805848e-08 -2.6891869e-07 -389.1519 0 258055 -389.1519 -389.1519 -5.4513326e-10 6.4945743e-10 -8.597923e-09 6.3130658e-09 -389.1519 0 Loop time of 0.780348 on 1 procs for 681 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 = -389.140172253 -389.151904356 -389.151904356 Force two-norm initial, final = 1.00197 2.39625e-11 Force max component initial, final = 0.880966 1.03773e-11 Final line search alpha, max atom move = 1 1.03773e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6503 | 0.6503 | 0.6503 | 0.0 | 83.33 Neigh | 0.042429 | 0.042429 | 0.042429 | 0.0 | 5.44 Comm | 0.022404 | 0.022404 | 0.022404 | 0.0 | 2.87 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.10 Other | | 0.06429 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 258055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258055 -389.22807 -389.22807 -363.34784 -236.32856 -162.38764 -691.32733 -389.22807 0 258100 -389.23621 -389.23621 37.261066 22.183104 62.160233 27.439862 -389.23621 0 258200 -389.23738 -389.23738 -0.95261696 -0.95661163 -1.1809064 -0.72033289 -389.23738 0 258300 -389.23739 -389.23739 2.5740186 0.44533601 3.9460394 3.3306804 -389.23739 0 258400 -389.23739 -389.23739 0.92805969 -0.83192899 2.0579136 1.5581944 -389.23739 0 258500 -389.23739 -389.23739 -0.002336936 0.0070295247 -0.0043850621 -0.0096552706 -389.23739 0 258600 -389.23739 -389.23739 -0.030562642 -0.027016049 -0.042708507 -0.02196337 -389.23739 0 258700 -389.23739 -389.23739 -0.0071854538 -0.0071088266 -0.0074772766 -0.0069702582 -389.23739 0 258767 -389.23739 -389.23739 -0.00015527103 -0.00016508691 -0.00015408304 -0.00014664314 -389.23739 0 Loop time of 0.850749 on 1 procs for 712 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 = -389.228074271 -389.237389199 -389.237389199 Force two-norm initial, final = 0.930772 2.28352e-06 Force max component initial, final = 0.834449 5.43538e-07 Final line search alpha, max atom move = 1 5.43538e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69264 | 0.69264 | 0.69264 | 0.0 | 81.42 Neigh | 0.05403 | 0.05403 | 0.05403 | 0.0 | 6.35 Comm | 0.023693 | 0.023693 | 0.023693 | 0.0 | 2.78 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.08 Other | | 0.07953 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258767 -389.31929 -389.31929 -310.6267 -173.94409 -142.26167 -615.67433 -389.31929 0 258800 -389.32487 -389.32487 -20.458224 -12.250798 -37.174884 -11.94899 -389.32487 0 258900 -389.32576 -389.32576 -1.7153707 -2.0765322 -0.47998631 -2.5895935 -389.32576 0 259000 -389.32577 -389.32577 -2.2109013 -2.9575944 0.32735218 -4.0024618 -389.32577 0 259100 -389.32577 -389.32577 -1.6166602 -1.3737539 -3.1431417 -0.33308517 -389.32577 0 259200 -389.32577 -389.32577 0.014824951 0.0089631143 0.01625583 0.019255909 -389.32577 0 259300 -389.32577 -389.32577 -0.044656801 -0.048283854 -0.022584927 -0.063101621 -389.32577 0 259400 -389.32577 -389.32577 0.057008448 0.07615389 0.060836684 0.034034769 -389.32577 0 259500 -389.32577 -389.32577 0.00021015844 -0.0035492086 -0.0016060458 0.0057857297 -389.32577 0 259600 -389.32577 -389.32577 0.00012191297 0.00017805085 6.6245735e-05 0.00012144233 -389.32577 0 259700 -389.32577 -389.32577 4.2930657e-06 6.9576707e-05 -7.1058493e-05 1.4360983e-05 -389.32577 0 259789 -389.32577 -389.32577 -1.814934e-07 -7.1343284e-07 5.0196857e-07 -3.3301593e-07 -389.32577 0 Loop time of 1.62975 on 1 procs for 1022 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 = -389.319290114 -389.325770429 -389.325770429 Force two-norm initial, final = 0.814777 1.31008e-09 Force max component initial, final = 0.742559 8.59789e-10 Final line search alpha, max atom move = 1 8.59789e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3617 | 1.3617 | 1.3617 | 0.0 | 83.55 Neigh | 0.052786 | 0.052786 | 0.052786 | 0.0 | 3.24 Comm | 0.055369 | 0.055369 | 0.055369 | 0.0 | 3.40 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.06 Other | | 0.1587 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259789 -389.40292 -389.40292 -253.00285 -125.28182 -115.21686 -518.50987 -389.40292 0 259800 -389.40569 -389.40569 -230.26976 -305.54076 -330.11411 -55.154399 -389.40569 0 259900 -389.4069 -389.4069 -0.10560323 -1.3074661 4.4429829 -3.4523265 -389.4069 0 260000 -389.40694 -389.40694 3.6844917 6.8170163 6.3030809 -2.0666222 -389.40694 0 260100 -389.40694 -389.40694 1.6868428 0.08569311 1.6917596 3.2830756 -389.40694 0 260200 -389.40695 -389.40695 2.3994519 2.6354184 1.6891005 2.8738369 -389.40695 0 260300 -389.40695 -389.40695 0.76658296 0.65163767 1.1954005 0.4527107 -389.40695 0 260400 -389.40695 -389.40695 0.38456174 0.15112498 0.62568212 0.37687811 -389.40695 0 260500 -389.40695 -389.40695 0.019385739 -0.78820415 -0.1646405 1.0110019 -389.40695 0 260600 -389.40695 -389.40695 0.0009831705 0.0031569582 0.000857001 -0.0010644477 -389.40695 0 260700 -389.40695 -389.40695 -3.5553939e-05 -1.0614413e-05 6.1935459e-06 -0.00010224095 -389.40695 0 260800 -389.40695 -389.40695 -2.679447e-07 7.0161765e-07 -3.5101436e-06 2.0046919e-06 -389.40695 0 260900 -389.40695 -389.40695 8.9228677e-09 1.0572844e-08 8.2385132e-09 7.957246e-09 -389.40695 0 261000 -389.40695 -389.40695 7.0218943e-09 5.0295704e-09 6.9364913e-09 9.0996213e-09 -389.40695 0 261098 -389.40695 -389.40695 -7.1616074e-10 3.5450004e-09 3.7276478e-09 -9.4211304e-09 -389.40695 0 Loop time of 1.44362 on 1 procs for 1309 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 = -389.402924978 -389.406951091 -389.406951091 Force two-norm initial, final = 0.677269 1.31783e-11 Force max component initial, final = 0.624997 1.13582e-11 Final line search alpha, max atom move = 1 1.13582e-11 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.193 | 1.193 | 1.193 | 0.0 | 82.64 Neigh | 0.047439 | 0.047439 | 0.047439 | 0.0 | 3.29 Comm | 0.06669 | 0.06669 | 0.06669 | 0.0 | 4.62 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.02 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.09 Other | | 0.1349 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 105 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261098 -389.47095 -389.47095 -197.64658 -96.388998 -85.190149 -411.3606 -389.47095 0 261100 -389.47107 -389.47107 -26.093372 -46.582648 -50.181444 18.483975 -389.47107 0 261200 -389.47313 -389.47313 -2.9090902 2.9820985 -5.7838952 -5.9254739 -389.47313 0 261300 -389.47315 -389.47315 -0.11399009 0.18152304 0.046479176 -0.56997248 -389.47315 0 261400 -389.47315 -389.47315 -0.10097057 -0.061050903 -0.12839386 -0.11346694 -389.47315 0 261500 -389.47315 -389.47315 -0.00030265637 -0.0050700426 0.0039574337 0.00020463979 -389.47315 0 261600 -389.47315 -389.47315 -7.7215364e-07 -1.0180295e-06 -5.1749512e-07 -7.809363e-07 -389.47315 0 261700 -389.47315 -389.47315 2.0829416e-08 1.6408418e-08 2.1877412e-08 2.420242e-08 -389.47315 0 261703 -389.47315 -389.47315 -1.1143503e-09 -3.3442665e-12 -1.2995889e-09 -2.0401178e-09 -389.47315 0 Loop time of 0.633163 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470945427 -389.473150649 -389.473150649 Force two-norm initial, final = 0.533117 6.8397e-12 Force max component initial, final = 0.495624 2.45843e-12 Final line search alpha, max atom move = 1 2.45843e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51825 | 0.51825 | 0.51825 | 0.0 | 81.85 Neigh | 0.040623 | 0.040623 | 0.040623 | 0.0 | 6.42 Comm | 0.019399 | 0.019399 | 0.019399 | 0.0 | 3.06 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.10 Other | | 0.05411 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261703 -389.51841 -389.51841 -143.60188 -79.302108 -54.941801 -296.56174 -389.51841 0 261800 -389.51939 -389.51939 -0.50065899 -0.77965718 -0.279317 -0.44300278 -389.51939 0 261900 -389.51939 -389.51939 0.32857943 0.62390566 0.80200265 -0.44017003 -389.51939 0 262000 -389.51939 -389.51939 0.17883492 -0.21039393 0.2850704 0.46182829 -389.51939 0 262100 -389.51939 -389.51939 0.017509909 0.019291194 0.026404315 0.0068342168 -389.51939 0 262183 -389.51939 -389.51939 -0.01705335 0.00089033478 -0.013500172 -0.038550213 -389.51939 0 Loop time of 0.480933 on 1 procs for 480 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 = -389.518407372 -389.519392657 -389.519392657 Force two-norm initial, final = 0.383902 5.07412e-05 Force max component initial, final = 0.357196 4.64377e-05 Final line search alpha, max atom move = 1 4.64377e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39887 | 0.39887 | 0.39887 | 0.0 | 82.94 Neigh | 0.027277 | 0.027277 | 0.027277 | 0.0 | 5.67 Comm | 0.014327 | 0.014327 | 0.014327 | 0.0 | 2.98 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.10 Other | | 0.03991 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 262183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262183 -389.54313 -389.54313 -88.591123 -61.031837 -26.547791 -178.19374 -389.54313 0 262200 -389.54335 -389.54335 2.9473981 5.0187469 2.6214169 1.2020304 -389.54335 0 262300 -389.54342 -389.54342 -0.34230524 3.5050962 -1.2600142 -3.2719977 -389.54342 0 262400 -389.54342 -389.54342 0.20043802 0.77900658 0.1983255 -0.37601804 -389.54342 0 262500 -389.54342 -389.54342 -0.0028552206 -0.050747395 0.0026656863 0.039516047 -389.54342 0 262600 -389.54342 -389.54342 0.016142697 0.016685328 0.015904325 0.015838438 -389.54342 0 262643 -389.54342 -389.54342 0.00033552305 0.0010099528 0.001246107 -0.0012494906 -389.54342 0 Loop time of 0.476171 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.543134338 -389.54342252 -389.54342252 Force two-norm initial, final = 0.232464 4.43181e-06 Force max component initial, final = 0.21458 1.50473e-06 Final line search alpha, max atom move = 1 1.50473e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39669 | 0.39669 | 0.39669 | 0.0 | 83.31 Neigh | 0.023788 | 0.023788 | 0.023788 | 0.0 | 5.00 Comm | 0.014612 | 0.014612 | 0.014612 | 0.0 | 3.07 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.09 Other | | 0.04053 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262643 -389.54548 -389.54548 -30.614604 -31.712573 -1.2665354 -58.864703 -389.54548 0 262700 -389.5455 -389.5455 1.324608 1.2476899 1.3775654 1.3485685 -389.5455 0 262800 -389.5455 -389.5455 0.59231749 0.65827259 1.0933691 0.025310793 -389.5455 0 262900 -389.5455 -389.5455 0.12082558 0.15649568 -0.030797218 0.23677828 -389.5455 0 263000 -389.5455 -389.5455 0.099124822 0.099912536 0.099586312 0.097875617 -389.5455 0 263100 -389.5455 -389.5455 -0.00058550613 -0.00096995751 0.0082095712 -0.0089961321 -389.5455 0 263200 -389.5455 -389.5455 -1.6492588e-05 -0.00013443151 -0.00024292245 0.0003278762 -389.5455 0 263210 -389.5455 -389.5455 0.0043700545 0.0045509803 0.0045167485 0.0040424345 -389.5455 0 Loop time of 0.517023 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545480569 -389.545499144 -389.545499144 Force two-norm initial, final = 0.0808063 9.16136e-06 Force max component initial, final = 0.0708757 5.47943e-06 Final line search alpha, max atom move = 1 5.47943e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45036 | 0.45036 | 0.45036 | 0.0 | 87.11 Neigh | 0.0066946 | 0.0066946 | 0.0066946 | 0.0 | 1.29 Comm | 0.014518 | 0.014518 | 0.014518 | 0.0 | 2.81 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.10 Other | | 0.04483 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 263210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263210 -389.52795 -389.52795 25.622882 4.1076133 18.632221 54.128813 -389.52795 0 263300 -389.52804 -389.52804 0.17771273 1.2573217 -0.69002895 -0.03415456 -389.52804 0 263400 -389.52804 -389.52804 -0.0015265543 -0.022168553 0.022642305 -0.0050534148 -389.52804 0 263426 -389.52804 -389.52804 -8.7237764e-05 -0.002404417 0.0010593228 0.0010833809 -389.52804 0 Loop time of 0.353083 on 1 procs for 216 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 = -389.527951191 -389.528035255 -389.528035255 Force two-norm initial, final = 0.0756356 1.62146e-05 Force max component initial, final = 0.0651708 3.04974e-06 Final line search alpha, max atom move = 1 3.04974e-06 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30467 | 0.30467 | 0.30467 | 0.0 | 86.29 Neigh | 0.0091403 | 0.0091403 | 0.0091403 | 0.0 | 2.59 Comm | 0.0065916 | 0.0065916 | 0.0065916 | 0.0 | 1.87 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.07 Other | | 0.03241 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 263426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263426 -389.48866 -389.48866 114.67304 47.313607 63.388767 233.31673 -389.48866 0 263500 -389.48927 -389.48927 2.8548328 4.5313021 -5.5211319 9.5543283 -389.48927 0 263600 -389.48928 -389.48928 -1.5072436 -1.9011297 -1.5801381 -1.0404631 -389.48928 0 263700 -389.48928 -389.48928 -2.885579 -2.0409288 -3.2141111 -3.4016971 -389.48928 0 263800 -389.48928 -389.48928 0.27970642 0.57665412 0.10679653 0.15566861 -389.48928 0 263900 -389.48928 -389.48928 0.19121399 0.13494006 -0.073410114 0.51211203 -389.48928 0 264000 -389.48928 -389.48928 0.14423557 0.098979317 0.15674652 0.17698087 -389.48928 0 264100 -389.48928 -389.48928 0.0093590615 0.065095759 -0.0023041042 -0.03471447 -389.48928 0 264200 -389.48928 -389.48928 8.5027022e-05 -0.00098954479 6.5082881e-05 0.001179543 -389.48928 0 264300 -389.48928 -389.48928 -8.5768219e-07 9.6220411e-06 -2.4042526e-06 -9.7908351e-06 -389.48928 0 264400 -389.48928 -389.48928 -3.2809635e-07 -5.6850283e-07 -2.7636923e-07 -1.3941699e-07 -389.48928 0 264500 -389.48928 -389.48928 -2.5270682e-09 8.7568624e-09 -3.8828166e-09 -1.245525e-08 -389.48928 0 264504 -389.48928 -389.48928 -6.4353237e-09 -9.5959324e-09 -2.1506028e-09 -7.559436e-09 -389.48928 0 Loop time of 1.1557 on 1 procs for 1078 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 = -389.488659338 -389.489282684 -389.489282684 Force two-norm initial, final = 0.303697 1.58808e-11 Force max component initial, final = 0.280923 1.15566e-11 Final line search alpha, max atom move = 1 1.15566e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98408 | 0.98408 | 0.98408 | 0.0 | 85.15 Neigh | 0.032402 | 0.032402 | 0.032402 | 0.0 | 2.80 Comm | 0.03028 | 0.03028 | 0.03028 | 0.0 | 2.62 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.09 Other | | 0.1077 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 264504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264504 -389.45081 -389.45081 84.56275 50.722763 28.033174 174.93231 -389.45081 0 264600 -389.45134 -389.45134 3.0794467 2.541207 4.3230594 2.3740737 -389.45134 0 264700 -389.45134 -389.45134 0.80988526 1.4440563 0.91556517 0.070034337 -389.45134 0 264800 -389.45134 -389.45134 0.38986119 0.3085284 0.11418041 0.74687476 -389.45134 0 264900 -389.45134 -389.45134 0.014935479 0.015995012 0.016173624 0.012637801 -389.45134 0 265000 -389.45134 -389.45134 0.00011569804 0.00040568169 3.7120303e-05 -9.5707872e-05 -389.45134 0 265100 -389.45134 -389.45134 0.0009865126 0.0011239356 0.0004826655 0.0013529367 -389.45134 0 265200 -389.45134 -389.45134 3.8961672e-07 -3.582413e-06 -6.3364403e-06 1.1087703e-05 -389.45134 0 265300 -389.45134 -389.45134 -1.8845738e-08 3.6088676e-08 -5.6856415e-08 -3.5769477e-08 -389.45134 0 265390 -389.45134 -389.45134 1.6364131e-08 9.0852935e-09 2.1384703e-08 1.8622396e-08 -389.45134 0 Loop time of 0.899953 on 1 procs for 886 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 = -389.450808235 -389.451342274 -389.451342274 Force two-norm initial, final = 0.232039 3.63089e-11 Force max component initial, final = 0.210662 2.57574e-11 Final line search alpha, max atom move = 1 2.57574e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77257 | 0.77257 | 0.77257 | 0.0 | 85.85 Neigh | 0.021589 | 0.021589 | 0.021589 | 0.0 | 2.40 Comm | 0.026063 | 0.026063 | 0.026063 | 0.0 | 2.90 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.10 Other | | 0.07868 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 265390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265390 -389.40356 -389.40356 124.27115 84.247225 33.289571 255.27665 -389.40356 0 265400 -389.40428 -389.40428 -8.0962168 -5.1341125 -9.5714536 -9.5830842 -389.40428 0 265500 -389.40455 -389.40455 0.23919244 0.52044508 0.48350814 -0.28637591 -389.40455 0 265600 -389.40455 -389.40455 -0.0045826295 0.035423744 -0.12394294 0.074771309 -389.40455 0 265700 -389.40455 -389.40455 -0.026038667 0.006445571 -0.046475154 -0.038086417 -389.40455 0 265793 -389.40455 -389.40455 -2.8804955e-07 2.1366162e-06 -3.3898848e-05 3.0898083e-05 -389.40455 0 Loop time of 0.42881 on 1 procs for 403 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 = -389.40356084 -389.404546902 -389.404546902 Force two-norm initial, final = 0.337329 1.06318e-07 Force max component initial, final = 0.307457 4.0841e-08 Final line search alpha, max atom move = 1 4.0841e-08 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35704 | 0.35704 | 0.35704 | 0.0 | 83.26 Neigh | 0.022423 | 0.022423 | 0.022423 | 0.0 | 5.23 Comm | 0.012507 | 0.012507 | 0.012507 | 0.0 | 2.92 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.10 Other | | 0.03634 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265793 -389.35316 -389.35316 154.33243 112.41148 34.708525 315.87728 -389.35316 0 265800 -389.35396 -389.35396 -9.1990039 -4.841726 -0.26747039 -22.487815 -389.35396 0 265900 -389.35455 -389.35455 -0.93859797 -0.94366027 0.23920728 -2.1113409 -389.35455 0 266000 -389.35457 -389.35457 0.074167729 -0.9986336 0.63380586 0.58733093 -389.35457 0 266100 -389.35457 -389.35457 0.0024615182 0.001876675 -0.00029677741 0.005804657 -389.35457 0 266200 -389.35457 -389.35457 -1.5417081e-07 -3.2243695e-05 -3.1643362e-05 6.3424545e-05 -389.35457 0 266300 -389.35457 -389.35457 -3.7330914e-09 -2.9636972e-08 -1.065931e-07 1.250308e-07 -389.35457 0 266305 -389.35457 -389.35457 1.9763248e-08 6.8354068e-08 -1.3593492e-08 4.5291668e-09 -389.35457 0 Loop time of 0.525296 on 1 procs for 512 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 = -389.353163737 -389.354568936 -389.354568936 Force two-norm initial, final = 0.417223 1.46161e-10 Force max component initial, final = 0.380523 8.23607e-11 Final line search alpha, max atom move = 1 8.23607e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42821 | 0.42821 | 0.42821 | 0.0 | 81.52 Neigh | 0.038444 | 0.038444 | 0.038444 | 0.0 | 7.32 Comm | 0.015863 | 0.015863 | 0.015863 | 0.0 | 3.02 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.09 Other | | 0.04216 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 266305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266305 -389.30504 -389.30504 173.40185 132.31082 33.761117 354.13363 -389.30504 0 266400 -389.30666 -389.30666 -41.943286 -55.59131 -37.799755 -32.438793 -389.30666 0 266500 -389.30671 -389.30671 0.87534296 0.66374776 1.1467842 0.81549689 -389.30671 0 266600 -389.30671 -389.30671 0.78770462 1.0486504 0.73558642 0.57887706 -389.30671 0 266700 -389.30671 -389.30671 0.87472205 0.90506247 1.1144953 0.60460838 -389.30671 0 266800 -389.30671 -389.30671 0.07974608 0.19270227 -0.29969453 0.3462305 -389.30671 0 266900 -389.30671 -389.30671 -0.0023013354 -0.002581653 -0.0016947715 -0.0026275817 -389.30671 0 267000 -389.30671 -389.30671 1.7063603e-06 1.6101664e-06 9.7924397e-07 2.5296706e-06 -389.30671 0 267100 -389.30671 -389.30671 3.3229231e-08 5.4346405e-08 1.4681874e-08 3.0659415e-08 -389.30671 0 267139 -389.30671 -389.30671 2.6946003e-09 -5.0269411e-09 8.4336992e-10 1.2267372e-08 -389.30671 0 Loop time of 0.841327 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305039449 -389.30671424 -389.30671424 Force two-norm initial, final = 0.467653 1.94051e-11 Force max component initial, final = 0.426721 1.47799e-11 Final line search alpha, max atom move = 1 1.47799e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69865 | 0.69865 | 0.69865 | 0.0 | 83.04 Neigh | 0.045917 | 0.045917 | 0.045917 | 0.0 | 5.46 Comm | 0.02495 | 0.02495 | 0.02495 | 0.0 | 2.97 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.10 Other | | 0.07084 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 102 Dangerous builds = 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 : 267139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267139 -389.26357 -389.26357 179.43558 140.11541 31.52975 366.66157 -389.26357 0 267200 -389.26517 -389.26517 -4.1178056 -1.1647165 -4.2494113 -6.9392891 -389.26517 0 267300 -389.26526 -389.26526 -0.40316146 0.26833542 1.5259756 -3.0037954 -389.26526 0 267400 -389.26527 -389.26527 0.088584053 0.17938501 0.027629603 0.058737545 -389.26527 0 267500 -389.26527 -389.26527 -0.033393237 -0.031723037 -0.03561927 -0.032837403 -389.26527 0 267513 -389.26527 -389.26527 0.056719388 0.040747669 0.072944006 0.056466489 -389.26527 0 Loop time of 0.417162 on 1 procs for 374 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 = -389.263572434 -389.265266997 -389.265266997 Force two-norm initial, final = 0.483306 0.000122007 Force max component initial, final = 0.441954 8.79729e-05 Final line search alpha, max atom move = 1 8.79729e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32796 | 0.32796 | 0.32796 | 0.0 | 78.62 Neigh | 0.043334 | 0.043334 | 0.043334 | 0.0 | 10.39 Comm | 0.0129 | 0.0129 | 0.0129 | 0.0 | 3.09 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.08 Other | | 0.03255 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 267513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267513 -389.2316 -389.2316 170.6972 131.97146 28.88205 351.23807 -389.2316 0 267600 -389.23301 -389.23301 2.2675822 -0.091514162 2.4918525 4.4024083 -389.23301 0 267700 -389.23303 -389.23303 0.99216222 0.74366343 1.2040372 1.028786 -389.23303 0 267800 -389.23303 -389.23303 0.857543 0.75830445 0.66460265 1.1497219 -389.23303 0 267900 -389.23303 -389.23303 -0.24604988 -0.37487754 -0.29796623 -0.065305882 -389.23303 0 268000 -389.23303 -389.23303 -0.080735433 -0.067935423 -0.093553577 -0.080717301 -389.23303 0 268100 -389.23303 -389.23303 -1.1938974e-05 -2.2181478e-05 9.769133e-06 -2.3404576e-05 -389.23303 0 268200 -389.23303 -389.23303 -4.1730026e-06 -3.3681965e-06 -9.0139954e-07 -8.2494117e-06 -389.23303 0 268300 -389.23303 -389.23303 -9.7879107e-09 -4.9612894e-09 -2.7171085e-08 2.7686416e-09 -389.23303 0 268396 -389.23303 -389.23303 2.0263435e-10 -2.5692862e-09 -1.5274927e-09 4.704682e-09 -389.23303 0 Loop time of 0.894743 on 1 procs for 883 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 = -389.231602557 -389.233032402 -389.233032402 Force two-norm initial, final = 0.460204 8.00133e-12 Force max component initial, final = 0.423505 5.67195e-12 Final line search alpha, max atom move = 1 5.67195e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75802 | 0.75802 | 0.75802 | 0.0 | 84.72 Neigh | 0.032539 | 0.032539 | 0.032539 | 0.0 | 3.64 Comm | 0.026114 | 0.026114 | 0.026114 | 0.0 | 2.92 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.09 Other | | 0.07702 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 68 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268396 -389.21028 -389.21028 146.42815 105.16633 25.871592 308.24654 -389.21028 0 268400 -389.21039 -389.21039 -49.142746 -121.48063 -139.99509 114.04748 -389.21039 0 268500 -389.21124 -389.21124 -1.7564601 -6.663893 10.451642 -9.0571287 -389.21124 0 268600 -389.21124 -389.21124 -0.11760225 -0.14069757 -0.0065581028 -0.20555108 -389.21124 0 268700 -389.21124 -389.21124 -0.22547191 -0.058966314 -0.28339762 -0.33405179 -389.21124 0 268800 -389.21124 -389.21124 0.0028262878 -0.096502125 0.14829883 -0.04331784 -389.21124 0 268900 -389.21124 -389.21124 0.0038176799 0.0041963436 0.0049517157 0.0023049803 -389.21124 0 268920 -389.21124 -389.21124 0.0014085355 -0.01063417 0.00064423524 0.014215541 -389.21124 0 Loop time of 0.537395 on 1 procs for 524 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 = -389.210280505 -389.211241263 -389.211241263 Force two-norm initial, final = 0.398092 2.1822e-05 Force max component initial, final = 0.37179 1.7144e-05 Final line search alpha, max atom move = 1 1.7144e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45077 | 0.45077 | 0.45077 | 0.0 | 83.88 Neigh | 0.025056 | 0.025056 | 0.025056 | 0.0 | 4.66 Comm | 0.015905 | 0.015905 | 0.015905 | 0.0 | 2.96 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.10 Other | | 0.045 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 268920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268920 -389.19945 -389.19945 111.08732 63.365765 23.682013 246.21417 -389.19945 0 269000 -389.19992 -389.19992 -9.2875324 -13.115415 -7.4350293 -7.3121531 -389.19992 0 269100 -389.19994 -389.19994 0.54435112 0.54203744 0.51679217 0.57422375 -389.19994 0 269200 -389.19994 -389.19994 -0.0021283291 -0.014131769 -0.00081083259 0.0085576143 -389.19994 0 269263 -389.19994 -389.19994 -6.5564546e-05 -0.0001033601 -0.00043699692 0.00034366339 -389.19994 0 Loop time of 0.375661 on 1 procs for 343 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 = -389.199453684 -389.199938159 -389.199938159 Force two-norm initial, final = 0.309916 1.18767e-06 Force max component initial, final = 0.297053 5.27409e-07 Final line search alpha, max atom move = 1 5.27409e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31372 | 0.31372 | 0.31372 | 0.0 | 83.51 Neigh | 0.021275 | 0.021275 | 0.021275 | 0.0 | 5.66 Comm | 0.010579 | 0.010579 | 0.010579 | 0.0 | 2.82 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.09 Other | | 0.02968 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 269263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269263 -389.19844 -389.19844 70.300247 14.195474 23.462367 173.2429 -389.19844 0 269300 -389.19858 -389.19858 6.9655343 10.870625 2.0332211 7.9927567 -389.19858 0 269400 -389.19861 -389.19861 -2.2910859 -0.38295205 -3.1708225 -3.3194832 -389.19861 0 269500 -389.19861 -389.19861 -1.6736164 -3.2716741 -1.1618302 -0.58734478 -389.19861 0 269600 -389.19861 -389.19861 -0.72407851 0.083379848 -1.3898992 -0.86571612 -389.19861 0 269700 -389.19861 -389.19861 -0.030065715 -0.028648039 -0.030302771 -0.031246333 -389.19861 0 269800 -389.19861 -389.19861 -0.081429919 -0.11755857 -0.05195342 -0.07477777 -389.19861 0 269900 -389.19861 -389.19861 -0.012489883 -0.01896799 -0.0093142909 -0.0091873686 -389.19861 0 270000 -389.19861 -389.19861 -1.3217772e-05 4.2141951e-05 1.225456e-05 -9.4049827e-05 -389.19861 0 270100 -389.19861 -389.19861 -1.2818981e-07 -1.2617166e-07 -2.4488315e-07 -1.3514613e-08 -389.19861 0 270156 -389.19861 -389.19861 1.2079826e-09 -1.4036506e-09 3.0636281e-10 4.7212354e-09 -389.19861 0 Loop time of 0.968507 on 1 procs for 893 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 = -389.198438802 -389.198610269 -389.198610269 Force two-norm initial, final = 0.212639 1.0227e-11 Force max component initial, final = 0.209058 5.69677e-12 Final line search alpha, max atom move = 1 5.69677e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8584 | 0.8584 | 0.8584 | 0.0 | 88.63 Neigh | 0.0082374 | 0.0082374 | 0.0082374 | 0.0 | 0.85 Comm | 0.024236 | 0.024236 | 0.024236 | 0.0 | 2.50 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.09 Other | | 0.07655 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270156 -389.2065 -389.2065 28.806444 -34.904988 25.070609 96.25371 -389.2065 0 270200 -389.20659 -389.20659 -0.30405344 -0.63963992 0.066848871 -0.33936928 -389.20659 0 270300 -389.2066 -389.2066 -0.27097839 0.039339287 -0.7139356 -0.13833887 -389.2066 0 270400 -389.2066 -389.2066 -0.16761616 -0.26159501 -0.087033075 -0.15422039 -389.2066 0 270500 -389.2066 -389.2066 -0.077284478 -0.1136752 -0.044461985 -0.073716253 -389.2066 0 270600 -389.2066 -389.2066 -0.00025934465 -0.00031438129 -0.00020655995 -0.00025709271 -389.2066 0 270700 -389.2066 -389.2066 -1.7620453e-07 6.6024285e-08 -4.414722e-07 -1.5316566e-07 -389.2066 0 270721 -389.2066 -389.2066 2.1201629e-08 2.2361937e-08 2.4499308e-08 1.6743643e-08 -389.2066 0 Loop time of 0.546956 on 1 procs for 565 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 = -389.206499439 -389.206595545 -389.206595545 Force two-norm initial, final = 0.131389 5.60503e-11 Force max component initial, final = 0.116167 2.95684e-11 Final line search alpha, max atom move = 1 2.95684e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47594 | 0.47594 | 0.47594 | 0.0 | 87.02 Neigh | 0.0090578 | 0.0090578 | 0.0090578 | 0.0 | 1.66 Comm | 0.015173 | 0.015173 | 0.015173 | 0.0 | 2.77 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.09 Other | | 0.04611 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 270721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270721 -389.22288 -389.22288 -9.3414029 -77.381416 27.818219 21.538989 -389.22288 0 270800 -389.22311 -389.22311 -0.0081640065 -0.033989588 -0.19277481 0.20227238 -389.22311 0 270900 -389.22311 -389.22311 -0.065738603 -0.1948297 -0.0087686039 0.0063824933 -389.22311 0 271000 -389.22311 -389.22311 0.080900441 0.18730346 -0.048428109 0.10382597 -389.22311 0 271100 -389.22311 -389.22311 -0.008239394 -0.0057413204 -0.0069391644 -0.012037697 -389.22311 0 271200 -389.22311 -389.22311 0.00088496223 0.00079919976 0.00134861 0.00050707694 -389.22311 0 271300 -389.22311 -389.22311 -3.7108319e-07 -7.4136257e-06 -8.8635359e-07 7.1867297e-06 -389.22311 0 271400 -389.22311 -389.22311 -1.2915018e-08 2.3648458e-08 -1.7937015e-08 -4.4456496e-08 -389.22311 0 Loop time of 0.667883 on 1 procs for 679 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 = -389.222882817 -389.2231097 -389.2231097 Force two-norm initial, final = 0.11516 7.85983e-11 Force max component initial, final = 0.0933935 5.36522e-11 Final line search alpha, max atom move = 1 5.36522e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57918 | 0.57918 | 0.57918 | 0.0 | 86.72 Neigh | 0.011706 | 0.011706 | 0.011706 | 0.0 | 1.75 Comm | 0.018651 | 0.018651 | 0.018651 | 0.0 | 2.79 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.09 Other | | 0.05759 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 271400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271400 -389.24659 -389.24659 -41.812898 -109.60435 30.137838 -45.972184 -389.24659 0 271500 -389.24704 -389.24704 -0.027801301 -0.35837987 0.39671064 -0.12173467 -389.24704 0 271600 -389.24704 -389.24704 -0.028967072 -0.21787888 -0.20391492 0.33489258 -389.24704 0 271700 -389.24704 -389.24704 -0.0017318176 -0.0017383562 0.011068103 -0.014525199 -389.24704 0 271800 -389.24704 -389.24704 0.00012723084 -0.0091373306 -0.0014167193 0.010935742 -389.24704 0 271900 -389.24704 -389.24704 -1.0949037e-05 -8.7173368e-05 6.1130463e-05 -6.804206e-06 -389.24704 0 272000 -389.24704 -389.24704 -5.0856726e-05 -2.8024592e-05 -0.00011619267 -8.3529177e-06 -389.24704 0 272100 -389.24704 -389.24704 -1.4498037e-05 -1.5931444e-05 -1.434061e-05 -1.3222055e-05 -389.24704 0 272200 -389.24704 -389.24704 8.224805e-08 1.0465502e-07 -8.8600857e-10 1.4297514e-07 -389.24704 0 272223 -389.24704 -389.24704 -7.0960459e-10 2.9182983e-09 -3.9720258e-11 -5.0073918e-09 -389.24704 0 Loop time of 0.83552 on 1 procs for 823 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 = -389.246585297 -389.247044584 -389.247044584 Force two-norm initial, final = 0.163061 1.03414e-11 Force max component initial, final = 0.132278 6.043e-12 Final line search alpha, max atom move = 1 6.043e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7362 | 0.7362 | 0.7362 | 0.0 | 88.11 Neigh | 0.0052752 | 0.0052752 | 0.0052752 | 0.0 | 0.63 Comm | 0.022807 | 0.022807 | 0.022807 | 0.0 | 2.73 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.09 Other | | 0.07028 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272223 -389.276 -389.276 -66.836168 -129.39205 31.115203 -102.23166 -389.276 0 272300 -389.27666 -389.27666 -2.1131825 -3.1663739 -1.9087559 -1.2644178 -389.27666 0 272400 -389.27667 -389.27667 0.76765913 0.4783407 0.99555246 0.82908423 -389.27667 0 272500 -389.27667 -389.27667 0.03576057 0.015956039 0.072181323 0.019144348 -389.27667 0 272600 -389.27667 -389.27667 -0.0059033599 -0.0057829684 -0.0060334814 -0.0058936299 -389.27667 0 272700 -389.27667 -389.27667 -5.670063e-06 0.00010174654 -0.00012215135 3.3946214e-06 -389.27667 0 272800 -389.27667 -389.27667 -3.009565e-07 1.1117832e-06 -1.2882192e-06 -7.2643345e-07 -389.27667 0 272900 -389.27667 -389.27667 -1.537311e-08 -2.075855e-08 -3.7734702e-08 1.2373922e-08 -389.27667 0 273000 -389.27667 -389.27667 -9.8947569e-09 1.2902995e-09 -1.9360047e-08 -1.1614523e-08 -389.27667 0 273040 -389.27667 -389.27667 -9.2073411e-10 -1.2599417e-09 -8.7106703e-10 -6.3119364e-10 -389.27667 0 Loop time of 0.847754 on 1 procs for 817 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 = -389.275998533 -389.276668957 -389.276668957 Force two-norm initial, final = 0.217211 5.06065e-12 Force max component initial, final = 0.156143 1.52047e-12 Final line search alpha, max atom move = 1 1.52047e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72338 | 0.72338 | 0.72338 | 0.0 | 85.33 Neigh | 0.034745 | 0.034745 | 0.034745 | 0.0 | 4.10 Comm | 0.02154 | 0.02154 | 0.02154 | 0.0 | 2.54 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.09 Other | | 0.06715 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273040 -389.30864 -389.30864 -81.691694 -134.04363 30.679851 -141.7113 -389.30864 0 273100 -389.30939 -389.30939 -0.58786454 -4.4800746 0.93386275 1.7826182 -389.30939 0 273200 -389.3094 -389.3094 -0.021082367 -0.08719824 0.48781198 -0.46386084 -389.3094 0 273300 -389.3094 -389.3094 0.020811088 0.026019159 0.014142059 0.022272047 -389.3094 0 273400 -389.3094 -389.3094 0.00066591795 0.00048103775 0.00084628043 0.00067043567 -389.3094 0 273500 -389.3094 -389.3094 1.8271579e-08 3.3995031e-08 2.9168177e-08 -8.3484714e-09 -389.3094 0 273600 -389.3094 -389.3094 1.3632895e-10 6.8250201e-10 1.0086154e-09 -1.2821306e-09 -389.3094 0 273612 -389.3094 -389.3094 1.4043734e-09 1.5541625e-09 1.3704381e-09 1.2885195e-09 -389.3094 0 Loop time of 0.561663 on 1 procs for 572 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308639156 -389.309399803 -389.309399803 Force two-norm initial, final = 0.251634 3.92206e-12 Force max component initial, final = 0.170984 1.87519e-12 Final line search alpha, max atom move = 1 1.87519e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48367 | 0.48367 | 0.48367 | 0.0 | 86.11 Neigh | 0.013796 | 0.013796 | 0.013796 | 0.0 | 2.46 Comm | 0.01558 | 0.01558 | 0.01558 | 0.0 | 2.77 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.10 Other | | 0.04795 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 273612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273612 -389.34111 -389.34111 -84.895142 -123.28685 29.444636 -160.84321 -389.34111 0 273700 -389.3418 -389.3418 1.3251562 0.58807937 2.1274519 1.2599375 -389.3418 0 273800 -389.3418 -389.3418 0.28655366 0.31985538 0.288481 0.25132459 -389.3418 0 273900 -389.3418 -389.3418 0.25609142 0.3746105 0.11579064 0.27787311 -389.3418 0 274000 -389.3418 -389.3418 0.16298469 0.11186321 0.27385626 0.10323459 -389.3418 0 274100 -389.3418 -389.3418 4.8416225e-05 0.0013041691 -0.00051691676 -0.00064200369 -389.3418 0 274200 -389.3418 -389.3418 -6.1806328e-06 -7.5489536e-06 6.4877531e-07 -1.164172e-05 -389.3418 0 274300 -389.3418 -389.3418 -3.1849278e-08 2.0268283e-08 -5.350027e-08 -6.2315848e-08 -389.3418 0 274330 -389.3418 -389.3418 9.4917728e-09 1.1276235e-08 -7.3110113e-10 1.7930184e-08 -389.3418 0 Loop time of 1.05855 on 1 procs for 718 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 = -389.341112753 -389.341804119 -389.341804119 Force two-norm initial, final = 0.258184 1.01951e-10 Force max component initial, final = 0.194036 2.40827e-11 Final line search alpha, max atom move = 1 2.40827e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90127 | 0.90127 | 0.90127 | 0.0 | 85.14 Neigh | 0.026905 | 0.026905 | 0.026905 | 0.0 | 2.54 Comm | 0.023134 | 0.023134 | 0.023134 | 0.0 | 2.19 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.08 Other | | 0.1063 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 30 Dangerous builds = 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 : 274330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274330 -389.36932 -389.36932 -77.288318 -100.93415 28.448135 -159.37894 -389.36932 0 274400 -389.36981 -389.36981 -0.21681668 -0.17394362 -0.27498281 -0.2015236 -389.36981 0 274500 -389.36982 -389.36982 0.46149977 1.4421259 -0.30229783 0.24467129 -389.36982 0 274600 -389.36982 -389.36982 0.55967412 1.172905 -0.045671461 0.55178885 -389.36982 0 274700 -389.36982 -389.36982 -0.15406728 -0.15384587 -0.1513782 -0.15697778 -389.36982 0 274800 -389.36982 -389.36982 1.1778045e-05 3.2781595e-05 0.0011130185 -0.0011104659 -389.36982 0 274900 -389.36982 -389.36982 3.7215386e-06 -0.0001455927 2.9634448e-05 0.00012712287 -389.36982 0 275000 -389.36982 -389.36982 4.0092485e-07 3.6287822e-07 5.6829424e-07 2.716021e-07 -389.36982 0 275100 -389.36982 -389.36982 4.69897e-08 5.6598524e-08 4.308903e-08 4.1281545e-08 -389.36982 0 275119 -389.36982 -389.36982 -5.3831472e-09 -3.785262e-09 -2.5369304e-09 -9.8272493e-09 -389.36982 0 Loop time of 1.03367 on 1 procs for 789 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 = -389.369320934 -389.369817419 -389.369817419 Force two-norm initial, final = 0.238031 2.49974e-11 Force max component initial, final = 0.192238 1.18538e-11 Final line search alpha, max atom move = 1 1.18538e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8868 | 0.8868 | 0.8868 | 0.0 | 85.79 Neigh | 0.035618 | 0.035618 | 0.035618 | 0.0 | 3.45 Comm | 0.025846 | 0.025846 | 0.025846 | 0.0 | 2.50 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.09 Other | | 0.08432 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 36 Dangerous builds = 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 : 275119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275119 -389.3889 -389.3889 -59.917511 -72.235854 29.830765 -137.34744 -389.3889 0 275200 -389.38915 -389.38915 -1.4199077 1.618355 -4.1215411 -1.7565369 -389.38915 0 275300 -389.38915 -389.38915 -1.2870412 -0.93477404 -0.60232142 -2.3240281 -389.38915 0 275400 -389.38915 -389.38915 -1.0409938 -0.51461469 -1.7548508 -0.85351592 -389.38915 0 275500 -389.38915 -389.38915 1.1104478 2.5031984 1.67763 -0.8494851 -389.38915 0 275600 -389.38915 -389.38915 0.0010248396 -0.00094906654 0.013116455 -0.00909287 -389.38915 0 275686 -389.38915 -389.38915 0.0042838467 0.0032466076 0.0042386586 0.0053662738 -389.38915 0 Loop time of 0.742612 on 1 procs for 567 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 = -389.388895983 -389.389149705 -389.389149705 Force two-norm initial, final = 0.194599 1.16521e-05 Force max component initial, final = 0.16564 6.47203e-06 Final line search alpha, max atom move = 1 6.47203e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64457 | 0.64457 | 0.64457 | 0.0 | 86.80 Neigh | 0.017145 | 0.017145 | 0.017145 | 0.0 | 2.31 Comm | 0.019079 | 0.019079 | 0.019079 | 0.0 | 2.57 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.09 Other | | 0.06103 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 275686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275686 -389.39574 -389.39574 -34.551406 -43.388901 36.185145 -96.450461 -389.39574 0 275700 -389.39579 -389.39579 -6.994606 -6.6298073 -6.7276696 -7.626341 -389.39579 0 275800 -389.39581 -389.39581 0.54775254 0.65242676 2.0367728 -1.0459419 -389.39581 0 275900 -389.39581 -389.39581 0.57573827 0.22411947 0.99750444 0.5055909 -389.39581 0 276000 -389.39581 -389.39581 0.34003179 0.43305343 0.22868616 0.35835577 -389.39581 0 276100 -389.39581 -389.39581 0.17211477 0.17904374 0.1845904 0.15271016 -389.39581 0 276200 -389.39581 -389.39581 0.065929903 0.074649266 0.071786512 0.051353932 -389.39581 0 276300 -389.39581 -389.39581 0.0020045847 0.0012707176 -0.0060184569 0.010761493 -389.39581 0 276400 -389.39581 -389.39581 0.0002242269 -0.0032329035 -0.007388179 0.011293763 -389.39581 0 276500 -389.39581 -389.39581 6.5959618e-07 6.3593598e-06 -3.4109833e-06 -9.6958788e-07 -389.39581 0 276600 -389.39581 -389.39581 2.3918488e-08 1.1725574e-08 3.1129502e-08 2.8900388e-08 -389.39581 0 276700 -389.39581 -389.39581 1.8074843e-08 8.4390452e-09 1.9723253e-08 2.606223e-08 -389.39581 0 276800 -389.39581 -389.39581 6.6324284e-09 4.5833784e-09 8.5947114e-09 6.7191953e-09 -389.39581 0 276869 -389.39581 -389.39581 2.1748037e-09 -1.50323e-09 1.9402325e-09 6.0874087e-09 -389.39581 0 Loop time of 1.41496 on 1 procs for 1183 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 = -389.395743718 -389.395811024 -389.395811024 Force two-norm initial, final = 0.135464 8.23935e-12 Force max component initial, final = 0.116306 7.341e-12 Final line search alpha, max atom move = 1 7.341e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2391 | 1.2391 | 1.2391 | 0.0 | 87.57 Neigh | 0.0061603 | 0.0061603 | 0.0061603 | 0.0 | 0.44 Comm | 0.038178 | 0.038178 | 0.038178 | 0.0 | 2.70 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.02 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.10 Other | | 0.1297 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276869 -389.38666 -389.38666 -4.2321214 -20.868843 47.402458 -39.22998 -389.38666 0 276900 -389.38671 -389.38671 1.5156865 2.0961577 1.3892432 1.0616586 -389.38671 0 277000 -389.38671 -389.38671 0.34018408 0.70766378 0.2860508 0.026837669 -389.38671 0 277100 -389.38671 -389.38671 0.37955713 0.73346923 0.62350286 -0.21830069 -389.38671 0 277200 -389.38671 -389.38671 0.12483801 0.20237845 0.23574134 -0.06360577 -389.38671 0 277300 -389.38671 -389.38671 0.00039409567 0.0062503647 -0.0070510889 0.0019830111 -389.38671 0 277400 -389.38671 -389.38671 0.00015646068 0.00016234296 0.00019219831 0.00011484079 -389.38671 0 277500 -389.38671 -389.38671 -2.5847373e-06 2.3446145e-06 -3.1666715e-06 -6.932155e-06 -389.38671 0 277600 -389.38671 -389.38671 -2.3802042e-09 2.336451e-09 -5.532493e-09 -3.9445707e-09 -389.38671 0 277665 -389.38671 -389.38671 5.6627515e-09 6.0280334e-09 8.1768232e-09 2.7833979e-09 -389.38671 0 Loop time of 1.02353 on 1 procs for 796 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 = -389.386662844 -389.386710547 -389.386710547 Force two-norm initial, final = 0.0823047 1.58996e-11 Force max component initial, final = 0.0571574 9.85864e-12 Final line search alpha, max atom move = 1 9.85864e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90322 | 0.90322 | 0.90322 | 0.0 | 88.25 Neigh | 0.005847 | 0.005847 | 0.005847 | 0.0 | 0.57 Comm | 0.025906 | 0.025906 | 0.025906 | 0.0 | 2.53 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.10 Other | | 0.08739 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 277665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277665 -389.36 -389.36 31.72938 -1.73241 62.789775 34.130776 -389.36 0 277700 -389.3603 -389.3603 2.2492227 3.8120804 1.0505491 1.8850386 -389.3603 0 277800 -389.36031 -389.36031 -0.0053401606 -0.0044012809 0.0016972344 -0.013316435 -389.36031 0 277900 -389.36031 -389.36031 -0.037271865 -0.00050665731 -0.041770138 -0.069538801 -389.36031 0 278000 -389.36031 -389.36031 0.00015619386 0.00015404047 0.00015104947 0.00016349164 -389.36031 0 278100 -389.36031 -389.36031 8.8102312e-08 9.4704701e-08 5.3610579e-08 1.1599166e-07 -389.36031 0 278189 -389.36031 -389.36031 2.5513826e-09 2.2484891e-09 2.500318e-09 2.9053409e-09 -389.36031 0 Loop time of 0.612772 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36000285 -389.360307231 -389.360307231 Force two-norm initial, final = 0.10559 2.13558e-11 Force max component initial, final = 0.0757109 4.77921e-12 Final line search alpha, max atom move = 1 4.77921e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5368 | 0.5368 | 0.5368 | 0.0 | 87.60 Neigh | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.20 Comm | 0.01693 | 0.01693 | 0.01693 | 0.0 | 2.76 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.10 Other | | 0.0571 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 278189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278189 -389.31613 -389.31613 76.006933 23.225073 80.65318 124.14255 -389.31613 0 278200 -389.31696 -389.31696 -23.079624 -16.634977 -29.054543 -23.549352 -389.31696 0 278300 -389.31709 -389.31709 -1.8320656 -2.2317761 -1.5799245 -1.6844963 -389.31709 0 278400 -389.31709 -389.31709 1.0797861 1.2937517 1.0848971 0.86070953 -389.31709 0 278500 -389.31709 -389.31709 -0.40202798 -0.5716627 -0.030948802 -0.60347243 -389.31709 0 278600 -389.31709 -389.31709 -0.14960765 -0.13506567 -0.17058609 -0.14317119 -389.31709 0 278700 -389.31709 -389.31709 -0.00046110151 -0.0004747608 -0.00045340108 -0.00045514266 -389.31709 0 278800 -389.31709 -389.31709 -4.6568726e-05 -0.00010335522 -4.3089026e-06 -3.2042056e-05 -389.31709 0 278900 -389.31709 -389.31709 -9.4921476e-07 -5.8738279e-06 1.0904249e-06 1.9357587e-06 -389.31709 0 279000 -389.31709 -389.31709 2.6271677e-09 -1.9017474e-08 1.8988985e-08 7.9099915e-09 -389.31709 0 279036 -389.31709 -389.31709 -1.0158556e-08 -1.2997496e-08 -8.574243e-09 -8.903929e-09 -389.31709 0 Loop time of 1.1204 on 1 procs for 847 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 = -389.316132201 -389.317091435 -389.317091435 Force two-norm initial, final = 0.206291 2.18994e-11 Force max component initial, final = 0.149699 1.56773e-11 Final line search alpha, max atom move = 1 1.56773e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99554 | 0.99554 | 0.99554 | 0.0 | 88.86 Neigh | 0.017 | 0.017 | 0.017 | 0.0 | 1.52 Comm | 0.025321 | 0.025321 | 0.025321 | 0.0 | 2.26 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.09 Other | | 0.08137 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 279036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279036 -389.25784 -389.25784 129.19722 62.773909 98.794747 226.023 -389.25784 0 279100 -389.25992 -389.25992 -4.2353371 1.9666762 -27.500629 12.827941 -389.25992 0 279200 -389.25996 -389.25996 -0.10326347 -0.87334682 -0.17877962 0.74233603 -389.25996 0 279300 -389.25996 -389.25996 -0.020194585 -0.025871754 -0.025503708 -0.0092082922 -389.25996 0 279400 -389.25996 -389.25996 0.0017166465 0.0020308415 0.0014549096 0.0016641884 -389.25996 0 279500 -389.25996 -389.25996 -7.619307e-08 -6.242295e-08 -7.6000332e-08 -9.0155929e-08 -389.25996 0 279501 -389.25996 -389.25996 9.0384155e-09 -1.0596585e-10 5.947472e-09 2.127374e-08 -389.25996 0 Loop time of 0.517307 on 1 procs for 465 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 = -389.25783852 -389.259960338 -389.259960338 Force two-norm initial, final = 0.336605 6.52179e-11 Force max component initial, final = 0.272597 2.56571e-11 Final line search alpha, max atom move = 1 2.56571e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4332 | 0.4332 | 0.4332 | 0.0 | 83.74 Neigh | 0.028799 | 0.028799 | 0.028799 | 0.0 | 5.57 Comm | 0.014419 | 0.014419 | 0.014419 | 0.0 | 2.79 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.09 Other | | 0.04033 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279501 -389.19062 -389.19062 186.62158 114.15667 114.36322 331.34485 -389.19062 0 279600 -389.19442 -389.19442 -1.6604917 -2.0971654 -0.50162727 -2.3826825 -389.19442 0 279700 -389.19443 -389.19443 -0.079631309 0.028230796 -0.054518174 -0.21260655 -389.19443 0 279800 -389.19443 -389.19443 -0.027178204 -0.025346171 -0.021591217 -0.034597225 -389.19443 0 279900 -389.19443 -389.19443 0.0027619326 -0.0097221291 -0.0071857066 0.025193634 -389.19443 0 280000 -389.19443 -389.19443 2.4524369e-07 5.8776945e-06 8.2010558e-06 -1.3343019e-05 -389.19443 0 280100 -389.19443 -389.19443 1.6914954e-09 -4.9406578e-08 1.0419845e-07 -4.9717381e-08 -389.19443 0 280128 -389.19443 -389.19443 -1.9803624e-08 -3.4637296e-08 -1.6848187e-08 -7.9253884e-09 -389.19443 0 Loop time of 0.694539 on 1 procs for 627 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 = -389.190620966 -389.194433178 -389.194433178 Force two-norm initial, final = 0.477249 7.33709e-11 Force max component initial, final = 0.399734 4.18091e-11 Final line search alpha, max atom move = 1 4.18091e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57459 | 0.57459 | 0.57459 | 0.0 | 82.73 Neigh | 0.026399 | 0.026399 | 0.026399 | 0.0 | 3.80 Comm | 0.03008 | 0.03008 | 0.03008 | 0.0 | 4.33 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.08 Other | | 0.06276 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 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 : 280128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280128 -389.12232 -389.12232 242.45798 173.13233 124.33898 429.90263 -389.12232 0 280200 -389.12807 -389.12807 35.589798 38.725331 28.5124 39.531663 -389.12807 0 280300 -389.12819 -389.12819 -0.76350044 -1.8650987 -0.48728392 0.061881293 -389.12819 0 280400 -389.1282 -389.1282 -0.11759574 0.021005933 -0.30518599 -0.06860715 -389.1282 0 280500 -389.1282 -389.1282 -0.07968253 -0.065311295 -0.047892782 -0.12584351 -389.1282 0 280600 -389.1282 -389.1282 -5.211552e-07 2.5561332e-07 8.7243399e-06 -1.0543419e-05 -389.1282 0 280629 -389.1282 -389.1282 -0.00034795602 -0.00058148916 -0.00019786307 -0.00026451584 -389.1282 0 Loop time of 0.536786 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 = -389.122320428 -389.128195461 -389.128195461 Force two-norm initial, final = 0.612901 8.08864e-07 Force max component initial, final = 0.518854 7.02276e-07 Final line search alpha, max atom move = 1 7.02276e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43426 | 0.43426 | 0.43426 | 0.0 | 80.90 Neigh | 0.042534 | 0.042534 | 0.042534 | 0.0 | 7.92 Comm | 0.016315 | 0.016315 | 0.016315 | 0.0 | 3.04 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.09 Other | | 0.0431 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 91 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 : 280629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280629 -389.06191 -389.06191 289.7037 233.52811 126.07575 509.50726 -389.06191 0 280700 -389.06934 -389.06934 -72.662127 -161.84247 -2.419361 -53.724556 -389.06934 0 280800 -389.06977 -389.06977 -0.40528909 -0.61820621 -0.66472604 0.067064982 -389.06977 0 280900 -389.06977 -389.06977 -0.37268427 -0.9078768 -0.74512408 0.53494807 -389.06977 0 281000 -389.06977 -389.06977 -0.44692456 0.10536284 2.0706361 -3.5167726 -389.06977 0 281100 -389.06977 -389.06977 -0.0042933633 0.0042539877 -0.041937793 0.024803715 -389.06977 0 281200 -389.06977 -389.06977 0.0063706462 0.0068275194 0.0061956238 0.0060887953 -389.06977 0 281300 -389.06977 -389.06977 -8.6963271e-05 -0.00013540568 -3.213934e-05 -9.3344788e-05 -389.06977 0 281400 -389.06977 -389.06977 2.8162514e-06 2.565702e-06 2.4976626e-06 3.3853896e-06 -389.06977 0 281403 -389.06977 -389.06977 -1.1016448e-06 -8.0869159e-07 -1.3598857e-06 -1.1363571e-06 -389.06977 0 Loop time of 0.805937 on 1 procs for 774 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 = -389.061906563 -389.069767577 -389.069767577 Force two-norm initial, final = 0.726682 2.39213e-09 Force max component initial, final = 0.615289 1.64345e-09 Final line search alpha, max atom move = 1 1.64345e-09 Iterations, force evaluations = 774 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6625 | 0.6625 | 0.6625 | 0.0 | 82.20 Neigh | 0.043714 | 0.043714 | 0.043714 | 0.0 | 5.42 Comm | 0.022738 | 0.022738 | 0.022738 | 0.0 | 2.82 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.09 Other | | 0.07606 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 101 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 : 281403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281403 -389.01725 -389.01725 320.45815 286.48741 118.26224 556.6248 -389.01725 0 281500 -389.02614 -389.02614 -1.8742777 0.47626569 -4.2503919 -1.8487069 -389.02614 0 281600 -389.02624 -389.02624 0.30164912 -0.16193588 2.0711699 -1.0042866 -389.02624 0 281700 -389.02624 -389.02624 1.2782605 -0.28076895 1.3064507 2.8090999 -389.02624 0 281800 -389.02624 -389.02624 -0.03427681 0.28908578 0.052117404 -0.44403362 -389.02624 0 281900 -389.02624 -389.02624 -0.015983397 -0.021294959 -0.0023071097 -0.024348123 -389.02624 0 282000 -389.02624 -389.02624 -0.012178726 -0.0043804598 -0.027518227 -0.004637491 -389.02624 0 282100 -389.02624 -389.02624 -0.00019578728 -0.0037550912 0.0015693227 0.0015984067 -389.02624 0 282200 -389.02624 -389.02624 2.1103414e-07 3.7616471e-06 1.823733e-06 -4.9522777e-06 -389.02624 0 282300 -389.02624 -389.02624 1.4527366e-09 -3.5400214e-09 -2.4047523e-10 8.1387063e-09 -389.02624 0 282400 -389.02624 -389.02624 8.1104646e-10 7.7288396e-10 2.5618371e-09 -9.0158167e-10 -389.02624 0 282401 -389.02624 -389.02624 -2.474583e-09 -3.0427108e-09 -1.8956711e-09 -2.4853671e-09 -389.02624 0 Loop time of 0.97588 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017245596 -389.026243989 -389.026243989 Force two-norm initial, final = 0.799797 5.82009e-12 Force max component initial, final = 0.672685 3.67996e-12 Final line search alpha, max atom move = 1 3.67996e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83026 | 0.83026 | 0.83026 | 0.0 | 85.08 Neigh | 0.033823 | 0.033823 | 0.033823 | 0.0 | 3.47 Comm | 0.028381 | 0.028381 | 0.028381 | 0.0 | 2.91 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.10 Other | | 0.08223 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 79 Dangerous builds = 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 : 282401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282401 -388.99222 -388.99222 327.57762 321.02175 101.86802 559.84308 -388.99222 0 282500 -389.00065 -389.00065 3.4416873 -27.297862 40.348682 -2.7257576 -389.00065 0 282600 -389.00079 -389.00079 1.9179572 4.0322188 0.35227329 1.3693796 -389.00079 0 282700 -389.00079 -389.00079 0.31376796 1.1947157 -0.63466488 0.38125308 -389.00079 0 282800 -389.00079 -389.00079 -0.6348439 -0.36021709 -1.4936197 -0.050694942 -389.00079 0 282900 -389.00079 -389.00079 0.1624528 0.039557965 0.30844793 0.13935252 -389.00079 0 283000 -389.00079 -389.00079 0.097087174 0.090396689 0.15844437 0.04242046 -389.00079 0 283100 -389.00079 -389.00079 0.033804993 0.045827766 0.041686122 0.01390109 -389.00079 0 283200 -389.00079 -389.00079 -0.0094835526 -0.0074812884 -0.011100213 -0.009869156 -389.00079 0 283300 -389.00079 -389.00079 -4.26511e-07 5.7909412e-06 -7.0322363e-06 -3.8237862e-08 -389.00079 0 283400 -389.00079 -389.00079 -1.8940779e-07 -1.5991072e-06 8.3990881e-07 1.90975e-07 -389.00079 0 283417 -389.00079 -389.00079 2.9328863e-08 -9.6625758e-09 5.4556423e-08 4.3092742e-08 -389.00079 0 Loop time of 0.986353 on 1 procs for 1016 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992215941 -389.000790473 -389.000790473 Force two-norm initial, final = 0.81523 9.75594e-11 Force max component initial, final = 0.677145 6.60554e-11 Final line search alpha, max atom move = 1 6.60554e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84464 | 0.84464 | 0.84464 | 0.0 | 85.63 Neigh | 0.029832 | 0.029832 | 0.029832 | 0.0 | 3.02 Comm | 0.027882 | 0.027882 | 0.027882 | 0.0 | 2.83 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.10 Other | | 0.08282 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 66 Dangerous builds = 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 : 283417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283417 -388.98498 -388.98498 307.29215 326.21014 79.81309 515.85323 -388.98498 0 283500 -388.99135 -388.99135 30.510326 68.232443 28.846388 -5.5478538 -388.99135 0 283600 -388.99165 -388.99165 -1.0945803 -2.0457055 -2.4495166 1.2114811 -388.99165 0 283700 -388.99166 -388.99166 0.26123476 0.44956944 0.34267479 -0.0085399493 -388.99166 0 283800 -388.99166 -388.99166 0.095541834 0.10201425 0.092360762 0.092250489 -388.99166 0 283900 -388.99166 -388.99166 -0.005022317 0.01622339 -0.014863019 -0.016427322 -388.99166 0 284000 -388.99166 -388.99166 4.575059e-05 4.9758928e-05 1.6595521e-05 7.089732e-05 -388.99166 0 284100 -388.99166 -388.99166 -3.4924382e-07 -2.7923415e-07 -2.1064762e-07 -5.5784969e-07 -388.99166 0 284200 -388.99166 -388.99166 -1.55803e-08 -1.2698951e-08 -1.3027848e-08 -2.1014102e-08 -388.99166 0 284300 -388.99166 -388.99166 -1.5781273e-09 1.8988575e-09 -4.7751228e-09 -1.8581167e-09 -388.99166 0 284312 -388.99166 -388.99166 2.8227086e-09 3.6171621e-09 2.6446008e-09 2.206363e-09 -388.99166 0 Loop time of 0.885696 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984982735 -388.991656374 -388.991656374 Force two-norm initial, final = 0.76446 7.98448e-12 Force max component initial, final = 0.624469 4.38118e-12 Final line search alpha, max atom move = 1 4.38118e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75228 | 0.75228 | 0.75228 | 0.0 | 84.94 Neigh | 0.031219 | 0.031219 | 0.031219 | 0.0 | 3.52 Comm | 0.025696 | 0.025696 | 0.025696 | 0.0 | 2.90 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.10 Other | | 0.07546 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 284312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284312 -388.98947 -388.98947 262.78905 299.35109 55.959128 433.05691 -388.98947 0 284400 -388.99362 -388.99362 7.5201772 24.779308 -10.36327 8.1444944 -388.99362 0 284500 -388.99371 -388.99371 -1.9679848 -1.7678195 0.75242527 -4.8885602 -388.99371 0 284600 -388.99371 -388.99371 -0.03260721 -0.038138447 -0.051546673 -0.0081365111 -388.99371 0 284700 -388.99371 -388.99371 0.0018944863 0.010466781 -0.0030463079 -0.0017370143 -388.99371 0 284800 -388.99371 -388.99371 0.0003173528 0.00038161921 0.00031848708 0.00025195212 -388.99371 0 284864 -388.99371 -388.99371 0.00017857769 9.0389214e-06 1.2482139e-05 0.000514212 -388.99371 0 Loop time of 0.594487 on 1 procs for 552 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 = -388.989468778 -388.993711248 -388.993711248 Force two-norm initial, final = 0.655226 6.24019e-07 Force max component initial, final = 0.524636 6.22953e-07 Final line search alpha, max atom move = 1 6.22953e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48983 | 0.48983 | 0.48983 | 0.0 | 82.39 Neigh | 0.036648 | 0.036648 | 0.036648 | 0.0 | 6.16 Comm | 0.017689 | 0.017689 | 0.017689 | 0.0 | 2.98 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.09 Other | | 0.04967 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 284864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284864 -388.99884 -388.99884 201.30304 245.42124 32.949885 325.53801 -388.99884 0 284900 -389.00079 -389.00079 -48.343535 -39.547646 -59.140371 -46.342587 -389.00079 0 285000 -389.00102 -389.00102 -0.50397852 -0.65863183 -1.0621302 0.20882651 -389.00102 0 285100 -389.00102 -389.00102 -0.8238293 0.27053725 0.025996986 -2.7680221 -389.00102 0 285200 -389.00102 -389.00102 -0.4130813 -0.90262858 0.010467976 -0.3470833 -389.00102 0 285300 -389.00102 -389.00102 0.0013983715 0.0058089286 0.0028557577 -0.0044695719 -389.00102 0 285400 -389.00102 -389.00102 0.0019104766 -0.012376217 -0.0015726171 0.019680264 -389.00102 0 285500 -389.00102 -389.00102 -0.01274178 -0.021726457 -0.013217312 -0.0032815701 -389.00102 0 285600 -389.00102 -389.00102 0.0042094855 0.0026146036 0.0048406462 0.0051732067 -389.00102 0 285700 -389.00102 -389.00102 1.6161114e-05 2.1039667e-05 2.1792589e-05 5.6510874e-06 -389.00102 0 285800 -389.00102 -389.00102 1.1444723e-08 1.0964267e-08 1.2050553e-08 1.1319349e-08 -389.00102 0 285817 -389.00102 -389.00102 3.8802173e-09 6.6029174e-09 4.7931459e-09 2.4458863e-10 -389.00102 0 Loop time of 0.953033 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998838637 -389.001020048 -389.001020048 Force two-norm initial, final = 0.504978 1.30744e-11 Force max component initial, final = 0.394615 8.00592e-12 Final line search alpha, max atom move = 1 8.00592e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80154 | 0.80154 | 0.80154 | 0.0 | 84.10 Neigh | 0.043281 | 0.043281 | 0.043281 | 0.0 | 4.54 Comm | 0.02768 | 0.02768 | 0.02768 | 0.0 | 2.90 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.09 Other | | 0.07947 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285817 -389.00783 -389.00783 132.27753 174.53865 12.094336 210.19959 -389.00783 0 285900 -389.00866 -389.00866 -1.5622181 0.70945321 -3.8352878 -1.5608198 -389.00866 0 286000 -389.00867 -389.00867 0.043102156 0.078053417 0.24847317 -0.19722013 -389.00867 0 286100 -389.00867 -389.00867 0.13314368 0.32956045 -0.037243702 0.1071143 -389.00867 0 286200 -389.00867 -389.00867 0.011690852 0.0087097579 0.012820248 0.013542551 -389.00867 0 286300 -389.00867 -389.00867 2.6379064e-06 1.7698248e-05 -8.2116896e-07 -8.9633595e-06 -389.00867 0 286400 -389.00867 -389.00867 -8.3780439e-08 4.0115815e-07 -4.8574934e-07 -1.6675012e-07 -389.00867 0 286500 -389.00867 -389.00867 4.2743618e-08 1.5439087e-07 -5.6470275e-08 3.0310258e-08 -389.00867 0 286510 -389.00867 -389.00867 3.5222297e-08 1.126015e-07 -7.9921805e-08 7.29872e-08 -389.00867 0 Loop time of 0.667905 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007828853 -389.008672113 -389.008672113 Force two-norm initial, final = 0.336932 1.93832e-10 Force max component initial, final = 0.25491 1.36569e-10 Final line search alpha, max atom move = 1 1.36569e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57234 | 0.57234 | 0.57234 | 0.0 | 85.69 Neigh | 0.0196 | 0.0196 | 0.0196 | 0.0 | 2.93 Comm | 0.018938 | 0.018938 | 0.018938 | 0.0 | 2.84 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.10 Other | | 0.05622 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 286510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286510 -389.01328 -389.01328 60.312507 94.019381 -6.7879264 93.706065 -389.01328 0 286600 -389.01344 -389.01344 1.703277 1.6322553 2.6197413 0.85783431 -389.01344 0 286700 -389.01344 -389.01344 0.43861767 1.3211868 -0.35781191 0.35247809 -389.01344 0 286800 -389.01344 -389.01344 0.40103356 -0.20062841 1.0610992 0.34262991 -389.01344 0 286900 -389.01344 -389.01344 0.66775702 0.51936864 0.99922383 0.4846786 -389.01344 0 287000 -389.01344 -389.01344 0.04373589 0.10978003 -0.048609136 0.070036774 -389.01344 0 287100 -389.01344 -389.01344 0.047654588 0.14196307 -0.042732208 0.043732899 -389.01344 0 287200 -389.01344 -389.01344 0.38951 0.34830484 0.32539281 0.49483235 -389.01344 0 287300 -389.01344 -389.01344 0.00072396608 -0.0073522071 0.016208295 -0.0066841896 -389.01344 0 287400 -389.01344 -389.01344 1.9544581e-05 -0.0001475415 0.00010475618 0.00010141906 -389.01344 0 287484 -389.01344 -389.01344 3.1616768e-08 9.838602e-08 -3.2758425e-08 2.9222709e-08 -389.01344 0 Loop time of 0.963761 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013283286 -389.01344124 -389.01344124 Force two-norm initial, final = 0.163194 7.72226e-10 Force max component initial, final = 0.114047 1.55832e-10 Final line search alpha, max atom move = 1 1.55832e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83887 | 0.83887 | 0.83887 | 0.0 | 87.04 Neigh | 0.013392 | 0.013392 | 0.013392 | 0.0 | 1.39 Comm | 0.02673 | 0.02673 | 0.02673 | 0.0 | 2.77 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.10 Other | | 0.08362 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 287484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287484 -389.01378 -389.01378 -10.763691 11.017888 -23.986327 -19.322633 -389.01378 0 287500 -389.01379 -389.01379 -0.98717453 -1.0963769 -1.3468473 -0.51829943 -389.01379 0 287600 -389.01379 -389.01379 -0.3423675 -0.17849461 -0.20748468 -0.64112321 -389.01379 0 287700 -389.01379 -389.01379 -0.14812629 0.043351722 -0.3635726 -0.12415801 -389.01379 0 287800 -389.01379 -389.01379 -0.061262352 -0.035845606 -0.0521941 -0.09574735 -389.01379 0 287900 -389.01379 -389.01379 -0.0023892197 -0.0027306753 -0.002352891 -0.002084093 -389.01379 0 288000 -389.01379 -389.01379 4.8078017e-06 7.6193067e-06 1.9033493e-06 4.900749e-06 -389.01379 0 288100 -389.01379 -389.01379 -9.9476606e-10 -3.4625749e-09 -2.1539201e-09 2.6321969e-09 -389.01379 0 288200 -389.01379 -389.01379 -1.5118584e-09 -1.2812689e-09 1.6687124e-09 -4.9230186e-09 -389.01379 0 288278 -389.01379 -389.01379 -1.9368583e-09 2.5597622e-09 -3.1007992e-09 -5.269538e-09 -389.01379 0 Loop time of 0.766662 on 1 procs for 794 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 = -389.013780049 -389.013790438 -389.013790438 Force two-norm initial, final = 0.040303 9.51316e-12 Force max component initial, final = 0.0290991 6.39278e-12 Final line search alpha, max atom move = 1 6.39278e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67312 | 0.67312 | 0.67312 | 0.0 | 87.80 Neigh | 0.0037692 | 0.0037692 | 0.0037692 | 0.0 | 0.49 Comm | 0.020986 | 0.020986 | 0.020986 | 0.0 | 2.74 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.10 Other | | 0.06789 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 288278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288278 -389.00949 -389.00949 -79.683442 -70.933437 -40.640918 -127.47597 -389.00949 0 288300 -389.00976 -389.00976 7.7399858 6.5825997 10.427199 6.2101589 -389.00976 0 288400 -389.00982 -389.00982 0.15903135 0.53280767 -0.31062754 0.25491393 -389.00982 0 288500 -389.00982 -389.00982 -0.21877439 -0.27647213 -0.27076521 -0.10908583 -389.00982 0 288600 -389.00982 -389.00982 -0.18920923 -0.14349115 -0.15545659 -0.26867995 -389.00982 0 288700 -389.00982 -389.00982 -0.13213543 -0.10467678 -0.13629302 -0.15543648 -389.00982 0 288800 -389.00982 -389.00982 -0.00018336756 -0.00010762794 -0.00022654071 -0.00021593404 -389.00982 0 288900 -389.00982 -389.00982 7.6672134e-06 4.9515169e-06 1.8160133e-05 -1.1001018e-07 -389.00982 0 289000 -389.00982 -389.00982 1.7406279e-08 -2.472604e-07 2.0804571e-07 9.143353e-08 -389.00982 0 289094 -389.00982 -389.00982 2.5706918e-09 1.7800907e-09 2.6598773e-09 3.2721076e-09 -389.00982 0 Loop time of 0.758972 on 1 procs for 816 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 = -389.00948734 -389.009822693 -389.009822693 Force two-norm initial, final = 0.187665 6.39435e-12 Force max component initial, final = 0.154645 3.96946e-12 Final line search alpha, max atom move = 1 3.96946e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65681 | 0.65681 | 0.65681 | 0.0 | 86.54 Neigh | 0.014854 | 0.014854 | 0.014854 | 0.0 | 1.96 Comm | 0.021548 | 0.021548 | 0.021548 | 0.0 | 2.84 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.10 Other | | 0.06485 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 289094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289094 -389.00211 -389.00211 -146.76986 -149.28145 -57.580334 -233.44781 -389.00211 0 289100 -389.00274 -389.00274 -89.343751 -61.049129 -123.19622 -83.785898 -389.00274 0 289200 -389.00327 -389.00327 -0.5188381 1.3062363 1.9393826 -4.8021332 -389.00327 0 289300 -389.00327 -389.00327 0.56938145 0.080150965 0.56032367 1.0676697 -389.00327 0 289400 -389.00327 -389.00327 0.73958026 0.37717071 0.062849629 1.7787205 -389.00327 0 289500 -389.00327 -389.00327 0.0095659837 0.1679062 0.055176396 -0.19438464 -389.00327 0 289600 -389.00327 -389.00327 -0.0018249283 -5.390267e-06 -0.0019956986 -0.0034736962 -389.00327 0 289620 -389.00327 -389.00327 0.0010243953 0.0016673331 -0.0010060284 0.0024118813 -389.00327 0 Loop time of 0.521432 on 1 procs for 526 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 = -389.002110519 -389.003275 -389.003275 Force two-norm initial, final = 0.3503 4.00913e-06 Force max component initial, final = 0.283157 2.92542e-06 Final line search alpha, max atom move = 1 2.92542e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4414 | 0.4414 | 0.4414 | 0.0 | 84.65 Neigh | 0.019687 | 0.019687 | 0.019687 | 0.0 | 3.78 Comm | 0.015106 | 0.015106 | 0.015106 | 0.0 | 2.90 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.10 Other | | 0.0446 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 289620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289620 -388.99503 -388.99503 -211.40379 -219.75354 -75.188235 -339.26958 -388.99503 0 289700 -388.99751 -388.99751 56.130555 62.333431 60.737862 45.320371 -388.99751 0 289800 -388.99764 -388.99764 -0.33248483 -0.3085359 -0.358254 -0.33066457 -388.99764 0 289900 -388.99764 -388.99764 0.018910189 0.39494943 -0.055417563 -0.28280129 -388.99764 0 290000 -388.99764 -388.99764 -7.508859e-05 0.0010784422 -8.916337e-05 -0.0012145446 -388.99764 0 290100 -388.99764 -388.99764 -5.132302e-07 -1.1324999e-06 9.0173905e-08 -4.9736463e-07 -388.99764 0 290200 -388.99764 -388.99764 2.8385755e-08 1.6891123e-07 -1.9706293e-07 1.1330897e-07 -388.99764 0 290300 -388.99764 -388.99764 2.1648648e-08 2.5131057e-08 6.4113859e-09 3.34035e-08 -388.99764 0 290387 -388.99764 -388.99764 4.4860795e-09 8.4810545e-09 5.6197042e-09 -6.4252007e-10 -388.99764 0 Loop time of 0.781162 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995029966 -388.997644073 -388.997644073 Force two-norm initial, final = 0.508919 1.64661e-11 Force max component initial, final = 0.411388 1.02803e-11 Final line search alpha, max atom move = 1 1.02803e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64995 | 0.64995 | 0.64995 | 0.0 | 83.20 Neigh | 0.040121 | 0.040121 | 0.040121 | 0.0 | 5.14 Comm | 0.023541 | 0.023541 | 0.023541 | 0.0 | 3.01 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.09 Other | | 0.06667 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 93 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 : 290387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290387 -388.99343 -388.99343 -273.12285 -278.97865 -94.499273 -445.89063 -388.99343 0 290400 -388.99662 -388.99662 25.310296 42.112039 33.206574 0.61227524 -388.99662 0 290500 -388.99821 -388.99821 3.3071738 3.3812351 3.5913847 2.9489016 -388.99821 0 290600 -388.99824 -388.99824 -0.65085026 -1.2224081 -0.38470749 -0.34543521 -388.99824 0 290700 -388.99824 -388.99824 -2.04971 -0.33636095 -2.2694616 -3.5433073 -388.99824 0 290800 -388.99824 -388.99824 -0.26728949 -0.28770658 -0.28340068 -0.23076122 -388.99824 0 290900 -388.99824 -388.99824 -0.23720882 -0.14320982 -0.2607031 -0.30771354 -388.99824 0 291000 -388.99824 -388.99824 -0.065635709 -0.088258684 -0.034590299 -0.074058144 -388.99824 0 291100 -388.99824 -388.99824 -3.0386714e-05 -0.00045153507 0.00032420648 3.6168453e-05 -388.99824 0 291200 -388.99824 -388.99824 -5.8644942e-08 -1.6764824e-07 -9.7067443e-08 8.8780855e-08 -388.99824 0 291300 -388.99824 -388.99824 -4.5133296e-08 -4.5308869e-08 -3.4652065e-08 -5.5438954e-08 -388.99824 0 291303 -388.99824 -388.99824 3.1948304e-08 2.8506502e-08 1.9872665e-08 4.7465746e-08 -388.99824 0 Loop time of 0.92472 on 1 procs for 916 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 = -388.993431604 -388.998244106 -388.998244106 Force two-norm initial, final = 0.661803 7.34456e-11 Force max component initial, final = 0.540423 5.75282e-11 Final line search alpha, max atom move = 1 5.75282e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77372 | 0.77372 | 0.77372 | 0.0 | 83.67 Neigh | 0.044497 | 0.044497 | 0.044497 | 0.0 | 4.81 Comm | 0.027304 | 0.027304 | 0.027304 | 0.0 | 2.95 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.10 Other | | 0.07807 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291303 -389.00412 -389.00412 -329.05721 -321.53606 -115.71942 -549.91614 -389.00412 0 291400 -389.01155 -389.01155 22.446612 2.0724127 42.276006 22.991419 -389.01155 0 291500 -389.01176 -389.01176 -2.8544585 -2.8335806 -3.35249 -2.3773048 -389.01176 0 291600 -389.01176 -389.01176 -0.14493899 0.091342946 -0.33541342 -0.1907465 -389.01176 0 291700 -389.01176 -389.01176 0.027544141 0.067325988 0.0085906045 0.0067158297 -389.01176 0 291800 -389.01176 -389.01176 -0.016211222 -0.015694389 -0.017762286 -0.015176991 -389.01176 0 291900 -389.01176 -389.01176 0.0004237395 0.00083751992 0.00046308571 -2.9387139e-05 -389.01176 0 292000 -389.01176 -389.01176 -1.7445925e-06 -1.3852343e-06 -3.8593011e-05 3.4744468e-05 -389.01176 0 292100 -389.01176 -389.01176 -4.4916952e-09 -3.3428178e-09 -1.3071578e-08 2.9393101e-09 -389.01176 0 292198 -389.01176 -389.01176 -3.6434319e-09 -4.5678189e-09 1.8502653e-09 -8.2127423e-09 -389.01176 0 Loop time of 0.874872 on 1 procs for 895 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 = -389.004124534 -389.011757483 -389.011757483 Force two-norm initial, final = 0.80242 1.51949e-11 Force max component initial, final = 0.666071 9.94752e-12 Final line search alpha, max atom move = 1 9.94752e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73822 | 0.73822 | 0.73822 | 0.0 | 84.38 Neigh | 0.036294 | 0.036294 | 0.036294 | 0.0 | 4.15 Comm | 0.025455 | 0.025455 | 0.025455 | 0.0 | 2.91 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.10 Other | | 0.07392 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 78 Dangerous builds = 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 : 292198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292198 -389.03417 -389.03417 -370.32765 -338.73053 -135.52949 -636.72294 -389.03417 0 292200 -389.03448 -389.03448 -37.538428 -53.598833 -109.29578 50.279325 -389.03448 0 292300 -389.04411 -389.04411 3.9610824 -22.305121 11.379529 22.80884 -389.04411 0 292400 -389.04436 -389.04436 -1.336469 -0.63333387 -3.1306226 -0.24545045 -389.04436 0 292500 -389.04436 -389.04436 -0.59454092 -0.18332894 -1.3810341 -0.21925975 -389.04436 0 292600 -389.04436 -389.04436 -0.089808708 -0.24499824 0.11135743 -0.13578531 -389.04436 0 292700 -389.04436 -389.04436 0.088457609 0.40230883 0.19321225 -0.33014825 -389.04436 0 292800 -389.04436 -389.04436 0.026016063 0.00054732856 0.023844859 0.053656002 -389.04436 0 292900 -389.04436 -389.04436 0.018221604 0.017761518 0.013883065 0.02302023 -389.04436 0 292996 -389.04436 -389.04436 0.00019489949 -0.0019716554 0.0029753612 -0.00041900735 -389.04436 0 Loop time of 0.810473 on 1 procs for 798 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.034171826 -389.044362501 -389.044362501 Force two-norm initial, final = 0.910436 4.38104e-06 Force max component initial, final = 0.770574 3.59691e-06 Final line search alpha, max atom move = 1 3.59691e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67522 | 0.67522 | 0.67522 | 0.0 | 83.31 Neigh | 0.042425 | 0.042425 | 0.042425 | 0.0 | 5.23 Comm | 0.02408 | 0.02408 | 0.02408 | 0.0 | 2.97 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.09 Other | | 0.06782 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292996 -389.0873 -389.0873 -386.7065 -324.10096 -148.83228 -687.18626 -389.0873 0 293000 -389.09028 -389.09028 -640.37533 -670.64636 -1352.1044 101.62477 -389.09028 0 293100 -389.098 -389.098 -10.136444 -28.625225 7.4122315 -9.1963403 -389.098 0 293200 -389.09848 -389.09848 -1.0697906 1.8608339 -3.8399004 -1.2303053 -389.09848 0 293300 -389.09848 -389.09848 -0.21734034 0.70414544 -1.3165112 -0.039655285 -389.09848 0 293400 -389.09848 -389.09848 0.0030729932 0.010885213 0.0040547876 -0.0057210206 -389.09848 0 293500 -389.09848 -389.09848 0.012471015 0.0093017416 0.0084616782 0.019649624 -389.09848 0 293600 -389.09848 -389.09848 -1.4719206e-06 -4.4278218e-06 -1.5036577e-05 1.5048637e-05 -389.09848 0 293700 -389.09848 -389.09848 5.5947065e-08 -2.3186411e-06 2.4368778e-06 4.9604521e-08 -389.09848 0 293800 -389.09848 -389.09848 -5.1861629e-08 -6.4184458e-08 -6.3633484e-08 -2.7766945e-08 -389.09848 0 293853 -389.09848 -389.09848 8.2011071e-09 -7.6002024e-09 2.7713903e-08 4.489621e-09 -389.09848 0 Loop time of 0.87124 on 1 procs for 857 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 = -389.087296232 -389.098483124 -389.098483124 Force two-norm initial, final = 0.961643 3.54068e-11 Force max component initial, final = 0.830854 3.34722e-11 Final line search alpha, max atom move = 1 3.34722e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72113 | 0.72113 | 0.72113 | 0.0 | 82.77 Neigh | 0.050751 | 0.050751 | 0.050751 | 0.0 | 5.83 Comm | 0.025789 | 0.025789 | 0.025789 | 0.0 | 2.96 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.10 Other | | 0.07256 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 293853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293853 -389.16057 -389.16057 -373.72709 -279.93236 -151.51873 -689.73017 -389.16057 0 293900 -389.16999 -389.16999 0.35353934 -7.0260261 10.464995 -2.378351 -389.16999 0 294000 -389.17064 -389.17064 -3.9507282 -0.43795662 -1.220582 -10.193646 -389.17064 0 294100 -389.17075 -389.17075 -0.033000337 -0.050310351 0.060803682 -0.10949434 -389.17075 0 294200 -389.17075 -389.17075 -0.0041316035 0.080006803 -0.018441914 -0.073959699 -389.17075 0 294300 -389.17075 -389.17075 -3.6119979e-05 -0.0038007145 0.0023384069 0.0013539476 -389.17075 0 294400 -389.17075 -389.17075 0.0010201829 0.0027711866 -0.00026707499 0.00055643701 -389.17075 0 294500 -389.17075 -389.17075 -0.00012760349 -0.00025748829 1.9796258e-06 -0.00012730182 -389.17075 0 294600 -389.17075 -389.17075 9.4465034e-06 5.2157737e-07 -7.7803547e-06 3.5598287e-05 -389.17075 0 294700 -389.17075 -389.17075 -1.7011773e-08 -2.1567029e-08 -1.803496e-08 -1.1433329e-08 -389.17075 0 294719 -389.17075 -389.17075 -2.2534597e-09 -4.5784271e-08 -1.4578407e-08 5.3602299e-08 -389.17075 0 Loop time of 0.869231 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 = -389.160573423 -389.170749771 -389.170749771 Force two-norm initial, final = 0.944416 9.212e-11 Force max component initial, final = 0.83313 6.47553e-11 Final line search alpha, max atom move = 1 6.47553e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71795 | 0.71795 | 0.71795 | 0.0 | 82.60 Neigh | 0.051467 | 0.051467 | 0.051467 | 0.0 | 5.92 Comm | 0.026074 | 0.026074 | 0.026074 | 0.0 | 3.00 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.10 Other | | 0.0727 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 118 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 : 294719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294719 -389.24515 -389.24515 -336.32865 -219.64318 -142.56599 -646.77677 -389.24515 0 294800 -389.25297 -389.25297 -18.120441 -49.35686 -18.191033 13.18657 -389.25297 0 294900 -389.25306 -389.25306 0.12092947 2.3890454 -0.8172869 -1.20897 -389.25306 0 295000 -389.25306 -389.25306 -1.8532182 -1.0571045 -1.1859741 -3.316576 -389.25306 0 295100 -389.25306 -389.25306 0.015658148 0.0034874602 0.035759633 0.0077273511 -389.25306 0 295200 -389.25306 -389.25306 -8.3992682e-05 0.0012979535 6.0677364e-05 -0.001610609 -389.25306 0 295300 -389.25306 -389.25306 -8.5657144e-07 -1.3679738e-07 3.6571794e-05 -3.9004711e-05 -389.25306 0 295330 -389.25306 -389.25306 6.0516693e-07 1.0829817e-06 4.7665827e-07 2.5586079e-07 -389.25306 0 Loop time of 0.606307 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 = -389.24514869 -389.253064735 -389.253064735 Force two-norm initial, final = 0.867762 3.84223e-09 Force max component initial, final = 0.780577 1.30593e-09 Final line search alpha, max atom move = 1 1.30593e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49932 | 0.49932 | 0.49932 | 0.0 | 82.35 Neigh | 0.037768 | 0.037768 | 0.037768 | 0.0 | 6.23 Comm | 0.018323 | 0.018323 | 0.018323 | 0.0 | 3.02 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.10 Other | | 0.05017 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 92 Dangerous builds = 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 : 295330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295330 -389.33008 -389.33008 -285.01974 -160.17581 -124.10172 -570.78169 -389.33008 0 295400 -389.3354 -389.3354 2.7135098 4.9767037 1.8631753 1.3006504 -389.3354 0 295500 -389.33549 -389.33549 0.53021098 0.56422618 0.51065537 0.51575137 -389.33549 0 295600 -389.3355 -389.3355 0.44310122 0.49006919 0.38891238 0.45032208 -389.3355 0 295700 -389.3355 -389.3355 0.00010469277 -0.00069605671 -0.00019195711 0.0012020921 -389.3355 0 295800 -389.3355 -389.3355 -9.8719808e-06 1.1466706e-05 -3.4184316e-05 -6.8983326e-06 -389.3355 0 295900 -389.3355 -389.3355 3.4123063e-06 1.1910703e-06 3.5891934e-06 5.4566551e-06 -389.3355 0 295978 -389.3355 -389.3355 -1.3474831e-08 -9.5785914e-09 -2.5517245e-08 -5.3286554e-09 -389.3355 0 Loop time of 0.64427 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 = -389.330075892 -389.335496582 -389.335496582 Force two-norm initial, final = 0.752638 3.7551e-11 Force max component initial, final = 0.688378 3.0757e-11 Final line search alpha, max atom move = 1 3.0757e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52883 | 0.52883 | 0.52883 | 0.0 | 82.08 Neigh | 0.042668 | 0.042668 | 0.042668 | 0.0 | 6.62 Comm | 0.019372 | 0.019372 | 0.019372 | 0.0 | 3.01 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.09 Other | | 0.05269 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 94 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 : 295978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295978 -389.40558 -389.40558 -229.84006 -114.14546 -99.560571 -475.81415 -389.40558 0 296000 -389.40824 -389.40824 -2.4788116 1.6751797 10.047695 -19.159309 -389.40824 0 296100 -389.40887 -389.40887 0.065728138 -0.056905881 0.077803496 0.1762868 -389.40887 0 296200 -389.40887 -389.40887 -0.41592521 -0.65951906 -1.2240153 0.63575874 -389.40887 0 296300 -389.40887 -389.40887 -0.11391281 -0.12673789 -0.68098136 0.46598081 -389.40887 0 296400 -389.40887 -389.40887 0.088686321 0.02833204 0.37048031 -0.13275339 -389.40887 0 296500 -389.40887 -389.40887 0.00077419502 0.0007210457 0.00051153861 0.0010900008 -389.40887 0 296600 -389.40887 -389.40887 4.8839612e-05 6.7546006e-05 -3.0193328e-05 0.00010916616 -389.40887 0 296700 -389.40887 -389.40887 7.468636e-07 5.8463475e-07 8.9125921e-07 7.6469685e-07 -389.40887 0 296733 -389.40887 -389.40887 3.1020059e-08 6.2719136e-08 -5.4034263e-08 8.4375303e-08 -389.40887 0 Loop time of 0.781208 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405576567 -389.408872823 -389.408872823 Force two-norm initial, final = 0.619077 1.45458e-10 Force max component initial, final = 0.573535 1.01723e-10 Final line search alpha, max atom move = 1 1.01723e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65062 | 0.65062 | 0.65062 | 0.0 | 83.28 Neigh | 0.038626 | 0.038626 | 0.038626 | 0.0 | 4.94 Comm | 0.023667 | 0.023667 | 0.023667 | 0.0 | 3.03 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.10 Other | | 0.06739 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296733 -389.46453 -389.46453 -176.42768 -86.090552 -72.308295 -370.88418 -389.46453 0 296800 -389.46621 -389.46621 0.81195202 0.46694176 1.4924277 0.47648664 -389.46621 0 296900 -389.46626 -389.46626 -0.15431337 -0.15030422 -0.15365152 -0.15898436 -389.46626 0 297000 -389.46626 -389.46626 0.021154941 -0.0059236313 0.0075685256 0.06181993 -389.46626 0 297100 -389.46626 -389.46626 0.022152543 0.014253412 0.016688594 0.035515623 -389.46626 0 297200 -389.46626 -389.46626 1.6194006e-07 6.3913328e-06 3.1497696e-06 -9.0552822e-06 -389.46626 0 297300 -389.46626 -389.46626 -5.9156481e-09 -3.7146922e-08 1.3743799e-09 1.8025598e-08 -389.46626 0 297400 -389.46626 -389.46626 -2.0302531e-08 -3.206008e-08 -1.2429146e-08 -1.6418367e-08 -389.46626 0 297425 -389.46626 -389.46626 4.3498707e-09 4.0352687e-09 4.3788372e-09 4.6355061e-09 -389.46626 0 Loop time of 0.689053 on 1 procs for 692 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 = -389.464527627 -389.466256374 -389.466256374 Force two-norm initial, final = 0.478554 1.0222e-11 Force max component initial, final = 0.446876 5.58616e-12 Final line search alpha, max atom move = 1 5.58616e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58357 | 0.58357 | 0.58357 | 0.0 | 84.69 Neigh | 0.024519 | 0.024519 | 0.024519 | 0.0 | 3.56 Comm | 0.020357 | 0.020357 | 0.020357 | 0.0 | 2.95 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.04 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.10 Other | | 0.05966 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 297425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297425 -389.50263 -389.50263 -123.49588 -67.459504 -45.007019 -258.02112 -389.50263 0 297500 -389.50332 -389.50332 -1.3773406 -1.7311448 -1.0516924 -1.3491846 -389.50332 0 297600 -389.50333 -389.50333 0.060111296 0.04231188 0.00011339939 0.13790861 -389.50333 0 297700 -389.50333 -389.50333 0.064755853 0.097593359 0.051226767 0.045447434 -389.50333 0 297800 -389.50333 -389.50333 -0.0017689668 0.050194317 -0.017376255 -0.038124963 -389.50333 0 297900 -389.50333 -389.50333 0.00015478113 -1.8224024e-05 0.001845791 -0.0013632236 -389.50333 0 298000 -389.50333 -389.50333 -0.0002769405 -0.0001911713 -0.0012548338 0.00061518362 -389.50333 0 298100 -389.50333 -389.50333 0.00017410917 -0.0002629133 0.0017629608 -0.00097771996 -389.50333 0 298200 -389.50333 -389.50333 -7.9883459e-07 -7.9915719e-07 -8.0512902e-07 -7.9221755e-07 -389.50333 0 298300 -389.50333 -389.50333 -4.8040541e-09 -1.5413376e-08 1.0015236e-08 -9.0140231e-09 -389.50333 0 Loop time of 0.866421 on 1 procs for 875 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.502632156 -389.503332888 -389.503332888 Force two-norm initial, final = 0.332021 2.80516e-11 Force max component initial, final = 0.310799 1.85615e-11 Final line search alpha, max atom move = 1 1.85615e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73832 | 0.73832 | 0.73832 | 0.0 | 85.21 Neigh | 0.026817 | 0.026817 | 0.026817 | 0.0 | 3.10 Comm | 0.024909 | 0.024909 | 0.024909 | 0.0 | 2.87 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.10 Other | | 0.07535 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 298300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298300 -389.51825 -389.51825 -70.304765 -48.228784 -19.959609 -142.7259 -389.51825 0 298400 -389.51841 -389.51841 0.17983823 -0.25561678 1.9846858 -1.1895544 -389.51841 0 298500 -389.51841 -389.51841 0.03065778 -0.01241122 0.040898955 0.063485606 -389.51841 0 298600 -389.51841 -389.51841 -0.004202404 -0.0023494413 -0.00073990575 -0.0095178649 -389.51841 0 298700 -389.51841 -389.51841 -0.00016911633 -0.0069900803 0.010203689 -0.0037209574 -389.51841 0 298800 -389.51841 -389.51841 -8.9560363e-06 -1.4698249e-05 -6.7684142e-06 -5.4014457e-06 -389.51841 0 298900 -389.51841 -389.51841 2.3997263e-06 2.9183903e-06 2.7655537e-06 1.5152349e-06 -389.51841 0 299000 -389.51841 -389.51841 9.1504916e-09 8.4903428e-09 1.1554408e-08 7.4067239e-09 -389.51841 0 299042 -389.51841 -389.51841 -2.8675901e-09 -2.6410732e-09 -2.6202397e-09 -3.3414575e-09 -389.51841 0 Loop time of 0.74377 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.518248863 -389.518406514 -389.518406514 Force two-norm initial, final = 0.184804 9.67598e-12 Force max component initial, final = 0.171888 4.02441e-12 Final line search alpha, max atom move = 1 4.02441e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63846 | 0.63846 | 0.63846 | 0.0 | 85.84 Neigh | 0.017601 | 0.017601 | 0.017601 | 0.0 | 2.37 Comm | 0.021072 | 0.021072 | 0.021072 | 0.0 | 2.83 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.10 Other | | 0.06573 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 299042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299042 -389.51224 -389.51224 -14.927758 -19.386393 1.6627433 -27.059625 -389.51224 0 299100 -389.51225 -389.51225 0.042379231 -0.40865776 0.52156832 0.014227137 -389.51225 0 299200 -389.51225 -389.51225 0.00035334442 0.003700593 0.013435584 -0.016076144 -389.51225 0 299300 -389.51225 -389.51225 0.00014652518 0.00028159545 0.00020980243 -5.1822352e-05 -389.51225 0 299400 -389.51225 -389.51225 1.0950686e-07 -5.5428762e-07 -1.3112917e-06 2.1940999e-06 -389.51225 0 299500 -389.51225 -389.51225 -1.4689109e-08 -3.2616408e-09 -4.3126611e-08 2.3209246e-09 -389.51225 0 299541 -389.51225 -389.51225 6.8765706e-09 -1.1548579e-09 -1.1549086e-08 3.3333656e-08 -389.51225 0 Loop time of 0.475682 on 1 procs for 499 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 = -389.512241018 -389.512254881 -389.512254881 Force two-norm initial, final = 0.0426525 4.56196e-11 Force max component initial, final = 0.0325852 4.01406e-11 Final line search alpha, max atom move = 1 4.01406e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41815 | 0.41815 | 0.41815 | 0.0 | 87.90 Neigh | 0.0019035 | 0.0019035 | 0.0019035 | 0.0 | 0.40 Comm | 0.013057 | 0.013057 | 0.013057 | 0.0 | 2.74 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.10 Other | | 0.042 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 299541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299541 -389.48753 -389.48753 38.872024 16.170627 18.061957 82.383486 -389.48753 0 299600 -389.48771 -389.48771 2.4819868 1.040077 0.71041437 5.6954689 -389.48771 0 299700 -389.48772 -389.48772 0.465043 0.88123858 -0.11197929 0.6258697 -389.48772 0 299800 -389.48772 -389.48772 0.89097303 0.65034242 0.99829216 1.0242845 -389.48772 0 299900 -389.48772 -389.48772 1.121624 2.1833593 3.8192514 -2.6377387 -389.48772 0 300000 -389.48772 -389.48772 0.17471816 0.30894148 0.12591133 0.08930166 -389.48772 0 300100 -389.48772 -389.48772 -0.00032063001 -0.0034866521 0.0056913207 -0.0031665586 -389.48772 0 300200 -389.48772 -389.48772 -0.0014214067 -0.001349578 -0.001527803 -0.0013868392 -389.48772 0 300300 -389.48772 -389.48772 -5.8337064e-08 -2.1181894e-07 -1.4410468e-07 1.8091244e-07 -389.48772 0 300400 -389.48772 -389.48772 -2.8438041e-09 -4.7066261e-09 3.5688951e-09 -7.3936814e-09 -389.48772 0 300413 -389.48772 -389.48772 -9.7658162e-09 4.5960534e-09 -1.9599268e-08 -1.4294234e-08 -389.48772 0 Loop time of 0.823011 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 = -389.487533581 -389.487716345 -389.487716345 Force two-norm initial, final = 0.112394 2.9975e-11 Force max component initial, final = 0.0992043 2.36028e-11 Final line search alpha, max atom move = 1 2.36028e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70684 | 0.70684 | 0.70684 | 0.0 | 85.88 Neigh | 0.022145 | 0.022145 | 0.022145 | 0.0 | 2.69 Comm | 0.023851 | 0.023851 | 0.023851 | 0.0 | 2.90 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.10 Other | | 0.06917 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300413 -389.4448 -389.4448 126.52946 51.833808 67.263618 260.49097 -389.4448 0 300500 -389.44561 -389.44561 12.708597 9.1354795 16.302023 12.688288 -389.44561 0 300600 -389.44562 -389.44562 0.3631101 0.49489837 0.067898583 0.52653334 -389.44562 0 300700 -389.44562 -389.44562 0.10698045 0.098233473 0.090942265 0.13176561 -389.44562 0 300800 -389.44562 -389.44562 0.047726216 0.039915658 0.059658876 0.043604114 -389.44562 0 300900 -389.44562 -389.44562 5.4354695e-05 3.0490539e-05 5.8224351e-05 7.4349196e-05 -389.44562 0 301000 -389.44562 -389.44562 2.8808063e-08 1.8965802e-07 6.0427732e-09 -1.092766e-07 -389.44562 0 301076 -389.44562 -389.44562 6.572549e-09 3.3567591e-09 1.078014e-08 5.5807478e-09 -389.44562 0 Loop time of 0.659605 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 = -389.444802602 -389.44561812 -389.44561812 Force two-norm initial, final = 0.338048 2.34488e-11 Force max component initial, final = 0.313697 1.2985e-11 Final line search alpha, max atom move = 1 1.2985e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56193 | 0.56193 | 0.56193 | 0.0 | 85.19 Neigh | 0.022218 | 0.022218 | 0.022218 | 0.0 | 3.37 Comm | 0.018803 | 0.018803 | 0.018803 | 0.0 | 2.85 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.10 Other | | 0.0559 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 301076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301076 -389.40122 -389.40122 97.752094 64.864397 26.542871 201.84901 -389.40122 0 301100 -389.40189 -389.40189 15.838995 17.509826 47.653557 -17.646399 -389.40189 0 301200 -389.402 -389.402 -0.9780713 0.09099908 -2.2000071 -0.82520587 -389.402 0 301300 -389.402 -389.402 0.036464425 -0.1363364 0.024321048 0.22140863 -389.402 0 301400 -389.402 -389.402 9.1542979e-05 -0.00016688342 7.0136927e-05 0.00037137543 -389.402 0 301500 -389.402 -389.402 -9.4130267e-08 -2.2512821e-07 -2.619936e-08 -3.1063229e-08 -389.402 0 301600 -389.402 -389.402 -5.6016885e-09 1.6586161e-09 -1.3205209e-08 -5.2584728e-09 -389.402 0 301700 -389.402 -389.402 3.7054468e-09 4.8184198e-09 2.6781731e-09 3.6197475e-09 -389.402 0 301800 -389.402 -389.402 4.5137456e-09 5.3739111e-09 3.5062125e-09 4.6611131e-09 -389.402 0 301838 -389.402 -389.402 -3.8279272e-11 1.4187763e-09 -1.783398e-09 2.4978383e-10 -389.402 0 Loop time of 0.748133 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401215469 -389.401999431 -389.401999431 Force two-norm initial, final = 0.269971 2.90278e-12 Force max component initial, final = 0.243125 2.1486e-12 Final line search alpha, max atom move = 1 2.1486e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64075 | 0.64075 | 0.64075 | 0.0 | 85.65 Neigh | 0.020957 | 0.020957 | 0.020957 | 0.0 | 2.80 Comm | 0.021329 | 0.021329 | 0.021329 | 0.0 | 2.85 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.10 Other | | 0.06418 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301838 -389.3501 -389.3501 136.43782 99.931308 30.837464 278.54469 -389.3501 0 301900 -389.35136 -389.35136 -7.8868705 -6.3986873 -7.5732854 -9.6886389 -389.35136 0 302000 -389.35141 -389.35141 -0.22344687 -0.53167307 0.094812712 -0.23348024 -389.35141 0 302100 -389.35141 -389.35141 -0.76026897 -0.18358741 -1.4275275 -0.66969197 -389.35141 0 302200 -389.35141 -389.35141 -0.072248202 -0.045821259 -0.052821828 -0.11810152 -389.35141 0 302300 -389.35141 -389.35141 -0.050581057 -0.033790492 -0.040645449 -0.07730723 -389.35141 0 302400 -389.35141 -389.35141 -0.016678223 -0.02429691 -0.029917478 0.0041797203 -389.35141 0 302500 -389.35141 -389.35141 0.0095245835 0.0088591227 -2.4680418e-05 0.019739308 -389.35141 0 302600 -389.35141 -389.35141 6.4622197e-06 -4.7956423e-05 6.1348011e-05 5.9950719e-06 -389.35141 0 302700 -389.35141 -389.35141 -2.8256275e-09 -1.2709478e-06 -6.4795908e-07 1.91043e-06 -389.35141 0 302759 -389.35141 -389.35141 -7.0662181e-09 -8.3163035e-09 -4.6461306e-09 -8.2362203e-09 -389.35141 0 Loop time of 0.88824 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 = -389.350099954 -389.35140835 -389.35140835 Force two-norm initial, final = 0.371654 2.14489e-11 Force max component initial, final = 0.33556 1.00207e-11 Final line search alpha, max atom move = 1 1.00207e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76781 | 0.76781 | 0.76781 | 0.0 | 86.44 Neigh | 0.018148 | 0.018148 | 0.018148 | 0.0 | 2.04 Comm | 0.024837 | 0.024837 | 0.024837 | 0.0 | 2.80 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.10 Other | | 0.07632 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 302759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302759 -389.29784 -389.29784 165.6687 129.69374 31.895452 335.41692 -389.29784 0 302800 -389.29946 -389.29946 -9.5191754 -38.670553 -9.407805 19.520831 -389.29946 0 302900 -389.29961 -389.29961 8.1201568 6.6825043 9.5558395 8.1221267 -389.29961 0 303000 -389.29961 -389.29961 -0.041660573 -0.036299671 -0.065486739 -0.023195308 -389.29961 0 303093 -389.29961 -389.29961 -0.013117547 0.031452272 -0.036866018 -0.033938893 -389.29961 0 Loop time of 0.32962 on 1 procs for 334 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 = -389.29784351 -389.299608816 -389.299608816 Force two-norm initial, final = 0.447911 7.23313e-05 Force max component initial, final = 0.404169 4.44444e-05 Final line search alpha, max atom move = 1 4.44444e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26596 | 0.26596 | 0.26596 | 0.0 | 80.69 Neigh | 0.027087 | 0.027087 | 0.027087 | 0.0 | 8.22 Comm | 0.010323 | 0.010323 | 0.010323 | 0.0 | 3.13 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.11 Other | | 0.02582 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 303093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303093 -389.24977 -389.24977 182.99154 150.08729 30.662446 368.22488 -389.24977 0 303100 -389.25085 -389.25085 -2.6037662 0.18128143 -7.8716474 -0.12093267 -389.25085 0 303200 -389.25174 -389.25174 -9.6547046 -7.6410554 -9.1737939 -12.149265 -389.25174 0 303300 -389.25179 -389.25179 -0.13200809 0.031254861 -0.26301288 -0.16426624 -389.25179 0 303400 -389.25179 -389.25179 0.044767667 -0.17728033 0.038524079 0.27305925 -389.25179 0 303500 -389.25179 -389.25179 0.076194975 0.18967094 -0.05249601 0.091409994 -389.25179 0 303566 -389.25179 -389.25179 0.036754307 0.036076357 0.037255513 0.03693105 -389.25179 0 Loop time of 0.476344 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24977082 -389.251786841 -389.251786841 Force two-norm initial, final = 0.492288 9.6753e-05 Force max component initial, final = 0.443837 4.49317e-05 Final line search alpha, max atom move = 1 4.49317e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39102 | 0.39102 | 0.39102 | 0.0 | 82.09 Neigh | 0.030823 | 0.030823 | 0.030823 | 0.0 | 6.47 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 3.13 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.10 Other | | 0.039 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 303566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303566 -389.20991 -389.20991 186.16299 156.61647 28.395954 373.47654 -389.20991 0 303600 -389.21152 -389.21152 29.844087 7.4854599 62.141773 19.905029 -389.21152 0 303700 -389.21186 -389.21186 -0.36394541 -0.1818908 -0.50765688 -0.40228855 -389.21186 0 303800 -389.21186 -389.21186 -0.43726262 -0.36770835 -0.45436543 -0.48971409 -389.21186 0 303900 -389.21186 -389.21186 -0.25474258 -0.27741639 -0.18751604 -0.29929531 -389.21186 0 304000 -389.21186 -389.21186 -0.096848596 -0.074575678 -0.06557935 -0.15039076 -389.21186 0 304100 -389.21186 -389.21186 -0.00010611296 4.899627e-05 -0.00010463942 -0.00026269572 -389.21186 0 304200 -389.21186 -389.21186 -6.2310164e-06 -1.4293748e-05 2.6572813e-06 -7.0565831e-06 -389.21186 0 304300 -389.21186 -389.21186 -4.6173769e-06 -4.7609581e-06 -4.7695823e-06 -4.3215903e-06 -389.21186 0 304330 -389.21186 -389.21186 -1.3523667e-08 -9.715995e-08 -4.1600281e-08 9.8189229e-08 -389.21186 0 Loop time of 0.758092 on 1 procs for 764 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 = -389.209911251 -389.211863651 -389.211863651 Force two-norm initial, final = 0.498989 9.42012e-10 Force max component initial, final = 0.450325 2.00126e-10 Final line search alpha, max atom move = 1 2.00126e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64509 | 0.64509 | 0.64509 | 0.0 | 85.09 Neigh | 0.025929 | 0.025929 | 0.025929 | 0.0 | 3.42 Comm | 0.021811 | 0.021811 | 0.021811 | 0.0 | 2.88 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.10 Other | | 0.06436 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304330 -389.18053 -389.18053 173.24849 145.11479 25.68901 348.94169 -389.18053 0 304400 -389.18202 -389.18202 20.334036 10.452845 27.521756 23.027507 -389.18202 0 304500 -389.18209 -389.18209 -0.21018416 0.31671332 0.16841844 -1.1156842 -389.18209 0 304600 -389.18209 -389.18209 0.0027893899 0.12300198 0.44807056 -0.56270437 -389.18209 0 304700 -389.18209 -389.18209 0.077394912 -0.1590831 0.35260573 0.03866211 -389.18209 0 304800 -389.18209 -389.18209 0.0082590481 0.015656514 -0.0025479798 0.01166861 -389.18209 0 304900 -389.18209 -389.18209 0.0074091604 -0.0036486369 0.012533365 0.013342753 -389.18209 0 304987 -389.18209 -389.18209 5.219581e-05 0.00021674002 -8.5286073e-05 2.5133485e-05 -389.18209 0 Loop time of 0.62176 on 1 procs for 657 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180530175 -389.182087871 -389.182087871 Force two-norm initial, final = 0.463746 7.50453e-07 Force max component initial, final = 0.420898 2.61496e-07 Final line search alpha, max atom move = 1 2.61496e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52403 | 0.52403 | 0.52403 | 0.0 | 84.28 Neigh | 0.027701 | 0.027701 | 0.027701 | 0.0 | 4.46 Comm | 0.018273 | 0.018273 | 0.018273 | 0.0 | 2.94 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.09 Other | | 0.05107 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 304987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304987 -389.16212 -389.16212 144.24847 113.46499 22.974098 296.30632 -389.16212 0 305000 -389.16273 -389.16273 47.693498 53.93199 41.04806 48.100445 -389.16273 0 305100 -389.16308 -389.16308 -0.34507327 -0.064403996 -0.41692351 -0.55389231 -389.16308 0 305200 -389.16309 -389.16309 -0.56430042 -0.43437956 -1.6961442 0.43762248 -389.16309 0 305300 -389.16309 -389.16309 -0.037906973 -0.040896185 -0.053159724 -0.01966501 -389.16309 0 305400 -389.16309 -389.16309 0.065311175 0.09538123 -0.20753024 0.30808254 -389.16309 0 305500 -389.16309 -389.16309 0.00035241023 -0.00019526406 0.00056448429 0.00068801045 -389.16309 0 305600 -389.16309 -389.16309 4.0942085e-06 4.8436664e-06 3.8245732e-06 3.6143859e-06 -389.16309 0 305700 -389.16309 -389.16309 -2.1122487e-09 -1.7986028e-08 -3.4912408e-09 1.5140523e-08 -389.16309 0 305751 -389.16309 -389.16309 1.0126191e-08 6.1557562e-09 -3.4218859e-09 2.7644703e-08 -389.16309 0 Loop time of 0.751167 on 1 procs for 764 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 = -389.162120804 -389.163085276 -389.163085276 Force two-norm initial, final = 0.387916 3.54926e-11 Force max component initial, final = 0.357535 3.33539e-11 Final line search alpha, max atom move = 1 3.33539e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64163 | 0.64163 | 0.64163 | 0.0 | 85.42 Neigh | 0.023286 | 0.023286 | 0.023286 | 0.0 | 3.10 Comm | 0.02144 | 0.02144 | 0.02144 | 0.0 | 2.85 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.10 Other | | 0.06392 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 56 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 : 305751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305751 -389.15402 -389.15402 103.94082 65.783054 20.883231 225.15619 -389.15402 0 305800 -389.1544 -389.1544 -6.7731723 -8.6961936 -10.245004 -1.3783188 -389.1544 0 305900 -389.15444 -389.15444 0.3035039 0.35016189 0.33982527 0.22052454 -389.15444 0 306000 -389.15444 -389.15444 -0.4581064 -0.46004154 -0.41662113 -0.49765652 -389.15444 0 306100 -389.15444 -389.15444 -9.5172238e-05 -0.01443532 0.01241912 0.001730683 -389.15444 0 306200 -389.15444 -389.15444 2.3769116e-08 -1.3759636e-07 2.8285748e-07 -7.395377e-08 -389.15444 0 306300 -389.15444 -389.15444 -1.1200332e-07 -2.0312206e-07 3.5452455e-07 -4.8741245e-07 -389.15444 0 306325 -389.15444 -389.15444 1.3115551e-08 1.1823282e-08 9.7209634e-09 1.7802407e-08 -389.15444 0 Loop time of 0.552263 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 = -389.154018233 -389.154438536 -389.154438536 Force two-norm initial, final = 0.2859 3.22011e-11 Force max component initial, final = 0.271762 2.14855e-11 Final line search alpha, max atom move = 1 2.14855e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47064 | 0.47064 | 0.47064 | 0.0 | 85.22 Neigh | 0.019046 | 0.019046 | 0.019046 | 0.0 | 3.45 Comm | 0.015747 | 0.015747 | 0.015747 | 0.0 | 2.85 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.09 Other | | 0.04621 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 306325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306325 -389.1553 -389.1553 58.151308 10.076806 20.302492 144.07463 -389.1553 0 306400 -389.15541 -389.15541 -1.4096113 -2.7039103 0.82717103 -2.3520946 -389.15541 0 306500 -389.15541 -389.15541 -0.22462938 -0.51658031 0.24901968 -0.40632753 -389.15541 0 306600 -389.15541 -389.15541 -0.051453848 0.074009319 -0.13674372 -0.091627145 -389.15541 0 306700 -389.15541 -389.15541 0.0036702628 -0.018663025 0.011654627 0.018019187 -389.15541 0 306800 -389.15541 -389.15541 -1.0713694e-05 5.8459371e-05 1.0766343e-05 -0.0001013668 -389.15541 0 306813 -389.15541 -389.15541 6.7982064e-07 4.9821945e-06 -4.0804476e-05 3.7861743e-05 -389.15541 0 Loop time of 0.49301 on 1 procs for 488 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 = -389.155299831 -389.15541416 -389.15541416 Force two-norm initial, final = 0.177106 1.07631e-07 Force max component initial, final = 0.173932 4.92676e-08 Final line search alpha, max atom move = 1 4.92676e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4175 | 0.4175 | 0.4175 | 0.0 | 84.68 Neigh | 0.019161 | 0.019161 | 0.019161 | 0.0 | 3.89 Comm | 0.014241 | 0.014241 | 0.014241 | 0.0 | 2.89 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.10 Other | | 0.04153 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 306813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306813 -389.16527 -389.16527 12.682249 -44.296089 21.849458 60.493378 -389.16527 0 306900 -389.16538 -389.16538 -0.026702886 -0.19644794 0.22930719 -0.11296791 -389.16538 0 306962 -389.16538 -389.16538 0.039540715 0.028735843 0.018031578 0.071854723 -389.16538 0 Loop time of 0.133929 on 1 procs for 149 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 = -389.165272356 -389.165383657 -389.165383657 Force two-norm initial, final = 0.101506 0.000101222 Force max component initial, final = 0.073037 8.67486e-05 Final line search alpha, max atom move = 1 8.67486e-05 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11611 | 0.11611 | 0.11611 | 0.0 | 86.69 Neigh | 0.0030549 | 0.0030549 | 0.0030549 | 0.0 | 2.28 Comm | 0.0036786 | 0.0036786 | 0.0036786 | 0.0 | 2.75 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.10 Other | | 0.01093 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 306962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306962 -389.18345 -389.18345 -28.831002 -91.258676 24.296157 -19.530486 -389.18345 0 307000 -389.18379 -389.18379 -0.56466464 -0.57502251 -0.65670774 -0.46226367 -389.18379 0 307100 -389.1838 -389.1838 -0.072241713 0.12097459 -0.28838304 -0.049316689 -389.1838 0 307200 -389.1838 -389.1838 -0.091960868 -0.16546594 -0.031504078 -0.078912586 -389.1838 0 307300 -389.1838 -389.1838 -0.0045852963 -0.0071481038 -0.0014346239 -0.0051731613 -389.1838 0 307400 -389.1838 -389.1838 -1.1040569e-06 -2.4376381e-06 7.6733154e-07 -1.6418641e-06 -389.1838 0 307500 -389.1838 -389.1838 -8.1851259e-08 -2.8286299e-07 2.0561293e-08 1.6747916e-08 -389.1838 0 307600 -389.1838 -389.1838 8.0466903e-09 5.0402304e-09 6.3552078e-09 1.2744633e-08 -389.1838 0 307685 -389.1838 -389.1838 1.766224e-11 -7.7811088e-11 6.3423271e-10 -5.0343491e-10 -389.1838 0 Loop time of 0.689242 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183448616 -389.183799978 -389.183799978 Force two-norm initial, final = 0.130968 2.01799e-12 Force max component initial, final = 0.110181 7.656e-13 Final line search alpha, max atom move = 1 7.656e-13 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60863 | 0.60863 | 0.60863 | 0.0 | 88.30 Neigh | 0.0015121 | 0.0015121 | 0.0015121 | 0.0 | 0.22 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 2.70 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.10 Other | | 0.05971 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 307685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307685 -389.20921 -389.20921 -64.126343 -127.00231 26.009351 -91.38607 -389.20921 0 307700 -389.20983 -389.20983 -9.2733709 -6.9526569 -11.507119 -9.3603364 -389.20983 0 307800 -389.20991 -389.20991 -0.39598347 -0.9582549 0.25438863 -0.48408415 -389.20991 0 307900 -389.20991 -389.20991 0.16465051 -0.51090642 0.2853246 0.71953335 -389.20991 0 308000 -389.20991 -389.20991 -0.45923881 -0.53458034 -0.68350585 -0.15963022 -389.20991 0 308100 -389.20991 -389.20991 -0.27176601 -0.23404528 -0.30251808 -0.27873465 -389.20991 0 308200 -389.20991 -389.20991 -0.001475573 -0.0034940308 0.017113868 -0.018046556 -389.20991 0 308300 -389.20991 -389.20991 -0.0024920633 -0.00025521708 -0.0032589143 -0.0039620584 -389.20991 0 308400 -389.20991 -389.20991 2.1596604e-05 -1.7259436e-05 2.4054586e-05 5.7994663e-05 -389.20991 0 308500 -389.20991 -389.20991 7.0388852e-09 -1.1193452e-08 2.3273824e-08 9.0362838e-09 -389.20991 0 308535 -389.20991 -389.20991 5.6902128e-09 5.4646896e-09 7.0956875e-09 4.5102612e-09 -389.20991 0 Loop time of 0.825518 on 1 procs for 850 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 = -389.209207584 -389.209905983 -389.209905983 Force two-norm initial, final = 0.206851 1.46543e-11 Force max component initial, final = 0.153323 8.56365e-12 Final line search alpha, max atom move = 1 8.56365e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71026 | 0.71026 | 0.71026 | 0.0 | 86.04 Neigh | 0.019803 | 0.019803 | 0.019803 | 0.0 | 2.40 Comm | 0.02338 | 0.02338 | 0.02338 | 0.0 | 2.83 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.11 Other | | 0.071 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 308535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308535 -389.24132 -389.24132 -90.720744 -148.33206 26.227396 -150.05757 -389.24132 0 308600 -389.24229 -389.24229 -1.5152646 -1.2543939 -0.92381563 -2.3675843 -389.24229 0 308700 -389.24232 -389.24232 0.30115243 -0.29591153 0.6836902 0.51567863 -389.24232 0 308800 -389.24232 -389.24232 0.039612802 -0.019799369 -0.082403823 0.2210416 -389.24232 0 308900 -389.24232 -389.24232 0.02334538 0.43906151 -0.19359038 -0.17543499 -389.24232 0 308962 -389.24232 -389.24232 -0.00042318639 -0.0079392493 0.0031229554 0.0035467348 -389.24232 0 Loop time of 0.430329 on 1 procs for 427 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 = -389.241323534 -389.242321238 -389.242321238 Force two-norm initial, final = 0.271963 1.13125e-05 Force max component initial, final = 0.181128 9.58295e-06 Final line search alpha, max atom move = 1 9.58295e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36268 | 0.36268 | 0.36268 | 0.0 | 84.28 Neigh | 0.018777 | 0.018777 | 0.018777 | 0.0 | 4.36 Comm | 0.012349 | 0.012349 | 0.012349 | 0.0 | 2.87 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.10 Other | | 0.03603 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 308962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308962 -389.2776 -389.2776 -105.55265 -152.03834 24.985188 -189.60481 -389.2776 0 309000 -389.27867 -389.27867 7.4524182 10.788749 5.256847 6.3116584 -389.27867 0 309100 -389.27873 -389.27873 -0.3862686 -0.4657494 -0.19228866 -0.50076775 -389.27873 0 309200 -389.27873 -389.27873 -0.56496782 -0.33492225 -0.70838285 -0.65159837 -389.27873 0 309300 -389.27873 -389.27873 -0.01039782 -0.031249201 0.018148212 -0.01809247 -389.27873 0 309400 -389.27873 -389.27873 -0.00078703485 -0.00068646274 -0.00050855176 -0.00116609 -389.27873 0 309500 -389.27873 -389.27873 -1.3825277e-05 -1.5550395e-05 -1.5009875e-05 -1.091556e-05 -389.27873 0 309600 -389.27873 -389.27873 1.9576384e-08 4.4467931e-08 -8.4425536e-08 9.8686757e-08 -389.27873 0 309609 -389.27873 -389.27873 -3.5627338e-07 -2.4173895e-07 -3.9494068e-07 -4.321405e-07 -389.27873 0 Loop time of 0.624687 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 = -389.277601016 -389.278725668 -389.278725668 Force two-norm initial, final = 0.309345 7.65032e-10 Force max component initial, final = 0.228817 5.21515e-10 Final line search alpha, max atom move = 1 5.21515e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54642 | 0.54642 | 0.54642 | 0.0 | 87.47 Neigh | 0.0065374 | 0.0065374 | 0.0065374 | 0.0 | 1.05 Comm | 0.01697 | 0.01697 | 0.01697 | 0.0 | 2.72 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.10 Other | | 0.05397 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 309609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309609 -389.31475 -389.31475 -107.92647 -139.1226 23.050557 -207.70737 -389.31475 0 309700 -389.31578 -389.31578 3.5854731 6.4826561 3.5898731 0.68389006 -389.31578 0 309800 -389.31578 -389.31578 1.9110627 2.4388961 2.7736255 0.52066656 -389.31578 0 309900 -389.31579 -389.31579 0.7755548 1.4513757 1.3302206 -0.45493187 -389.31579 0 310000 -389.31579 -389.31579 -5.6208699 1.7798102 -9.0681642 -9.5742558 -389.31579 0 310100 -389.31579 -389.31579 -0.051719515 -0.034134867 -0.060107662 -0.060916018 -389.31579 0 310200 -389.31579 -389.31579 -0.03127595 -0.004585285 -0.10103562 0.011793057 -389.31579 0 310300 -389.31579 -389.31579 -0.0090230443 -0.0075010589 -0.021012776 0.0014447024 -389.31579 0 310400 -389.31579 -389.31579 -3.542171e-06 1.4298928e-05 -1.0982035e-05 -1.3943406e-05 -389.31579 0 310500 -389.31579 -389.31579 5.3643864e-09 5.2121748e-09 4.9277162e-09 5.9532683e-09 -389.31579 0 310600 -389.31579 -389.31579 4.1710825e-09 8.7475599e-09 -3.0184295e-09 6.7841172e-09 -389.31579 0 310700 -389.31579 -389.31579 -2.2583517e-10 1.1198874e-09 -1.5286337e-09 -2.6875926e-10 -389.31579 0 310710 -389.31579 -389.31579 -6.3587965e-10 -2.7626812e-10 -5.3128307e-10 -1.1000878e-09 -389.31579 0 Loop time of 1.07823 on 1 procs for 1101 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 = -389.314750908 -389.315790482 -389.315790482 Force two-norm initial, final = 0.315555 2.00339e-12 Force max component initial, final = 0.250609 1.32735e-12 Final line search alpha, max atom move = 1 1.32735e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93276 | 0.93276 | 0.93276 | 0.0 | 86.51 Neigh | 0.021816 | 0.021816 | 0.021816 | 0.0 | 2.02 Comm | 0.030084 | 0.030084 | 0.030084 | 0.0 | 2.79 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.10 Other | | 0.0923 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 310710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310710 -389.34859 -389.34859 -98.477653 -113.82949 22.032818 -203.63628 -389.34859 0 310800 -389.34937 -389.34937 -4.0271774 -0.82668446 -3.4058528 -7.8489949 -389.34937 0 310900 -389.34937 -389.34937 0.53363201 0.34338171 -0.060983752 1.3184981 -389.34937 0 311000 -389.34937 -389.34937 0.38369301 0.3965429 -0.053525179 0.80806131 -389.34937 0 311100 -389.34937 -389.34937 0.036244648 0.0029481701 0.040136577 0.065649199 -389.34937 0 311200 -389.34937 -389.34937 -0.0084973942 -0.064448459 -0.0079845998 0.046940876 -389.34937 0 311300 -389.34937 -389.34937 -0.0047205732 -0.0055841048 -0.0045062682 -0.0040713465 -389.34937 0 311400 -389.34937 -389.34937 -0.00050422938 -0.00048866775 -0.00046856763 -0.00055545278 -389.34937 0 311500 -389.34937 -389.34937 1.4351062e-07 4.6405559e-06 -4.3960037e-06 1.8597958e-07 -389.34937 0 311600 -389.34937 -389.34937 7.0426914e-08 5.3828005e-08 1.2543648e-07 3.2016257e-08 -389.34937 0 311660 -389.34937 -389.34937 -4.9143121e-09 -4.2387647e-09 -6.3572855e-09 -4.1468861e-09 -389.34937 0 Loop time of 0.962492 on 1 procs for 950 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 = -389.348591136 -389.349374403 -389.349374403 Force two-norm initial, final = 0.292349 1.28034e-11 Force max component initial, final = 0.245644 7.66629e-12 Final line search alpha, max atom move = 1 7.66629e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83183 | 0.83183 | 0.83183 | 0.0 | 86.42 Neigh | 0.019216 | 0.019216 | 0.019216 | 0.0 | 2.00 Comm | 0.027311 | 0.027311 | 0.027311 | 0.0 | 2.84 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.11 Other | | 0.08295 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 311660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311660 -389.37451 -389.37451 -79.240851 -82.648264 23.212957 -178.28725 -389.37451 0 311700 -389.37492 -389.37492 -1.2666917 -3.8511028 2.8431815 -2.7921539 -389.37492 0 311800 -389.37497 -389.37497 0.067317326 -0.041473745 0.17557765 0.067848077 -389.37497 0 311900 -389.37497 -389.37497 -0.081839855 0.083778591 -0.2933836 -0.035914559 -389.37497 0 312000 -389.37497 -389.37497 -0.00012868518 -0.0001674345 -8.8286841e-05 -0.00013033418 -389.37497 0 312100 -389.37497 -389.37497 -1.5455962e-06 -9.1940678e-07 -2.5267111e-06 -1.1906706e-06 -389.37497 0 312200 -389.37497 -389.37497 -1.1079137e-08 -9.4851078e-09 -1.8697066e-08 -5.0552373e-09 -389.37497 0 312235 -389.37497 -389.37497 1.7398796e-09 1.9916876e-09 2.0308598e-09 1.1970914e-09 -389.37497 0 Loop time of 0.55702 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 = -389.374513774 -389.374965998 -389.374965998 Force two-norm initial, final = 0.244486 7.76493e-12 Force max component initial, final = 0.215026 2.44873e-12 Final line search alpha, max atom move = 1 2.44873e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47908 | 0.47908 | 0.47908 | 0.0 | 86.01 Neigh | 0.015069 | 0.015069 | 0.015069 | 0.0 | 2.71 Comm | 0.01553 | 0.01553 | 0.01553 | 0.0 | 2.79 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.10 Other | | 0.04663 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 312235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312235 -389.38812 -389.38812 -53.22392 -52.996138 27.8472 -134.52282 -389.38812 0 312300 -389.38827 -389.38827 -2.350327 1.3781158 -0.22411401 -8.2049829 -389.38827 0 312400 -389.38828 -389.38828 -3.0795594 -2.5768072 -5.0147838 -1.6470872 -389.38828 0 312500 -389.38828 -389.38828 -1.771538 -1.6699285 -2.8901152 -0.75457035 -389.38828 0 312600 -389.38828 -389.38828 -0.20873704 -0.91399988 1.731182 -1.4433932 -389.38828 0 312700 -389.38828 -389.38828 0.028786813 -0.13024724 0.16035845 0.056249225 -389.38828 0 312800 -389.38828 -389.38828 -0.023701957 0.011878622 0.085356412 -0.16834091 -389.38828 0 312900 -389.38828 -389.38828 0.0046308121 -0.011704679 0.033131734 -0.0075346184 -389.38828 0 312988 -389.38828 -389.38828 -0.00049448247 0.0025487888 0.0023032524 -0.0063354886 -389.38828 0 Loop time of 0.715404 on 1 procs for 753 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 = -389.388117937 -389.388283393 -389.388283393 Force two-norm initial, final = 0.179444 8.72011e-06 Force max component initial, final = 0.162219 7.64042e-06 Final line search alpha, max atom move = 1 7.64042e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61738 | 0.61738 | 0.61738 | 0.0 | 86.30 Neigh | 0.017759 | 0.017759 | 0.017759 | 0.0 | 2.48 Comm | 0.019876 | 0.019876 | 0.019876 | 0.0 | 2.78 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.10 Other | | 0.05956 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 312988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312988 -389.38587 -389.38587 -22.346474 -29.161039 37.265091 -75.143475 -389.38587 0 313000 -389.38589 -389.38589 -3.1080886 -2.1832763 -9.3818883 2.2408986 -389.38589 0 313100 -389.3859 -389.3859 -1.7877908 -1.3181837 -0.5903969 -3.4547918 -389.3859 0 313200 -389.3859 -389.3859 -0.83119578 -0.14032798 -0.66063016 -1.6926292 -389.3859 0 313300 -389.3859 -389.3859 -0.6287996 0.0096544737 -1.0416315 -0.85442181 -389.3859 0 313400 -389.3859 -389.3859 -0.27498491 -0.44183739 -0.29867058 -0.084446771 -389.3859 0 313500 -389.3859 -389.3859 -0.00014939909 0.00032824278 -0.00045661286 -0.00031982719 -389.3859 0 313600 -389.3859 -389.3859 -3.7458866e-05 -3.5142784e-05 -4.0204082e-05 -3.7029732e-05 -389.3859 0 313700 -389.3859 -389.3859 -5.3861418e-09 3.2850075e-08 -2.9886129e-08 -1.9122372e-08 -389.3859 0 313800 -389.3859 -389.3859 5.6195941e-09 -8.6745705e-09 2.6396992e-08 -8.6363944e-10 -389.3859 0 313819 -389.3859 -389.3859 -2.0547159e-09 -3.5111302e-09 -1.1281394e-09 -1.5248783e-09 -389.3859 0 Loop time of 0.798488 on 1 procs for 831 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385865327 -389.385901692 -389.385901692 Force two-norm initial, final = 0.108045 6.52382e-12 Force max component initial, final = 0.090606 4.23357e-12 Final line search alpha, max atom move = 1 4.23357e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69955 | 0.69955 | 0.69955 | 0.0 | 87.61 Neigh | 0.0079908 | 0.0079908 | 0.0079908 | 0.0 | 1.00 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 2.70 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.10 Other | | 0.06836 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313819 -389.36576 -389.36576 14.020972 -8.5067239 50.97074 -0.40110067 -389.36576 0 313900 -389.36593 -389.36593 -0.54842713 -0.71175506 -0.4640928 -0.46943354 -389.36593 0 314000 -389.36593 -389.36593 -0.020591676 -0.021625637 -0.0079746016 -0.03217479 -389.36593 0 314100 -389.36593 -389.36593 -0.0069176711 -0.039845486 0.018145516 0.00094695742 -389.36593 0 314200 -389.36593 -389.36593 0.015139422 0.014392252 0.01615821 0.014867803 -389.36593 0 314300 -389.36593 -389.36593 2.424801e-06 -6.4031539e-06 7.5875799e-06 6.0899769e-06 -389.36593 0 314400 -389.36593 -389.36593 9.0923034e-09 2.4573996e-09 2.4429992e-08 3.8951867e-10 -389.36593 0 314419 -389.36593 -389.36593 -4.4934103e-09 -2.2980289e-08 1.5399679e-08 -5.8996202e-09 -389.36593 0 Loop time of 0.572011 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365763801 -389.365933507 -389.365933507 Force two-norm initial, final = 0.0784544 4.01958e-11 Force max component initial, final = 0.0614569 2.77103e-11 Final line search alpha, max atom move = 1 2.77103e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49841 | 0.49841 | 0.49841 | 0.0 | 87.13 Neigh | 0.007199 | 0.007199 | 0.007199 | 0.0 | 1.26 Comm | 0.015825 | 0.015825 | 0.015825 | 0.0 | 2.77 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.10 Other | | 0.04985 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 314419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314419 -389.3278 -389.3278 58.082061 16.819773 67.252705 90.173705 -389.3278 0 314500 -389.32847 -389.32847 1.7069006 -2.1146357 9.7954507 -2.5601132 -389.32847 0 314600 -389.32847 -389.32847 0.34249142 0.304007 0.63155863 0.091908639 -389.32847 0 314700 -389.32847 -389.32847 0.46605926 0.99355272 0.61400086 -0.2093758 -389.32847 0 314800 -389.32847 -389.32847 -0.79844785 -0.78479025 -0.91167257 -0.69888072 -389.32847 0 314900 -389.32847 -389.32847 -0.0035596795 -0.0045885316 -0.0039812752 -0.0021092317 -389.32847 0 315000 -389.32847 -389.32847 -2.3330644e-05 -8.6105288e-06 4.0664829e-05 -0.00010204623 -389.32847 0 315100 -389.32847 -389.32847 3.6517283e-07 4.9744349e-07 6.1560514e-07 -1.7530131e-08 -389.32847 0 315200 -389.32847 -389.32847 -6.9332899e-09 -1.5951419e-08 -1.6902568e-08 1.2054117e-08 -389.32847 0 315272 -389.32847 -389.32847 1.2728811e-09 8.4775343e-11 3.9294227e-09 -1.9555488e-10 -389.32847 0 Loop time of 0.815499 on 1 procs for 853 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 = -389.327796183 -389.328471756 -389.328471756 Force two-norm initial, final = 0.161769 1.07089e-11 Force max component initial, final = 0.108729 4.73814e-12 Final line search alpha, max atom move = 1 4.73814e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70763 | 0.70763 | 0.70763 | 0.0 | 86.77 Neigh | 0.014582 | 0.014582 | 0.014582 | 0.0 | 1.79 Comm | 0.022554 | 0.022554 | 0.022554 | 0.0 | 2.77 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.10 Other | | 0.06978 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 315272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315272 -389.27428 -389.27428 110.26075 55.116947 83.905536 191.75978 -389.27428 0 315300 -389.2758 -389.2758 41.167118 6.2594077 51.848384 65.393561 -389.2758 0 315400 -389.27593 -389.27593 -0.22014546 -0.75258477 -0.10223395 0.19438233 -389.27593 0 315500 -389.27593 -389.27593 0.015755853 0.014357306 0.0050922825 0.027817971 -389.27593 0 315600 -389.27593 -389.27593 0.017300334 0.018128586 0.021620041 0.012152376 -389.27593 0 315700 -389.27593 -389.27593 9.4789478e-07 -8.0653806e-07 -1.2368046e-06 4.887027e-06 -389.27593 0 315800 -389.27593 -389.27593 -2.2629114e-08 -2.1757392e-08 -2.2712464e-08 -2.3417487e-08 -389.27593 0 315848 -389.27593 -389.27593 2.2654234e-09 2.0654317e-09 3.585602e-09 1.1452363e-09 -389.27593 0 Loop time of 0.622331 on 1 procs for 576 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2742824 -389.275933594 -389.275933594 Force two-norm initial, final = 0.289027 9.61225e-12 Force max component initial, final = 0.231247 4.32459e-12 Final line search alpha, max atom move = 1 4.32459e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51338 | 0.51338 | 0.51338 | 0.0 | 82.49 Neigh | 0.037858 | 0.037858 | 0.037858 | 0.0 | 6.08 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 2.98 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.09 Other | | 0.05183 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 315848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315848 -389.21017 -389.21017 166.15915 103.88053 98.258678 296.33823 -389.21017 0 315900 -389.2131 -389.2131 1.2792545 7.8057824 -5.990784 2.0227651 -389.2131 0 316000 -389.21329 -389.21329 0.24401738 0.25224168 0.36018546 0.11962501 -389.21329 0 316100 -389.21329 -389.21329 0.057039995 0.14791413 0.19561379 -0.17240794 -389.21329 0 316200 -389.21329 -389.21329 -0.0002323515 0.012217247 -0.0032033862 -0.0097109149 -389.21329 0 316300 -389.21329 -389.21329 -1.1149206e-06 1.6985158e-07 4.6568171e-06 -8.1714304e-06 -389.21329 0 316400 -389.21329 -389.21329 6.189225e-09 5.0799097e-09 1.9388359e-08 -5.9005932e-09 -389.21329 0 316500 -389.21329 -389.21329 9.2878761e-10 1.0611907e-09 9.2963054e-10 7.9554155e-10 -389.21329 0 316505 -389.21329 -389.21329 -2.6538792e-09 -5.9044496e-09 2.1705643e-09 -4.2277522e-09 -389.21329 0 Loop time of 0.665763 on 1 procs for 657 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210172878 -389.213289865 -389.213289865 Force two-norm initial, final = 0.427629 9.75013e-12 Force max component initial, final = 0.357446 7.12537e-12 Final line search alpha, max atom move = 1 7.12537e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55694 | 0.55694 | 0.55694 | 0.0 | 83.65 Neigh | 0.033737 | 0.033737 | 0.033737 | 0.0 | 5.07 Comm | 0.019276 | 0.019276 | 0.019276 | 0.0 | 2.90 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.10 Other | | 0.05501 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 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 : 316505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316505 -389.14273 -389.14273 220.46948 159.27233 107.59688 394.53924 -389.14273 0 316600 -389.14767 -389.14767 -4.1161956 -8.2696684 -3.6699391 -0.40897937 -389.14767 0 316700 -389.14769 -389.14769 -0.071122917 0.0026144003 -0.12218102 -0.093802127 -389.14769 0 316800 -389.14769 -389.14769 -0.0043378817 -0.020921509 0.021299447 -0.013391582 -389.14769 0 316900 -389.14769 -389.14769 1.224015e-05 1.7741189e-05 6.1594794e-06 1.2819782e-05 -389.14769 0 317000 -389.14769 -389.14769 -1.5437544e-08 -2.1371968e-08 -1.1610213e-08 -1.3330453e-08 -389.14769 0 317023 -389.14769 -389.14769 -9.6217257e-09 -1.2981203e-08 -8.507316e-09 -7.376658e-09 -389.14769 0 Loop time of 0.551316 on 1 procs for 518 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 = -389.142734933 -389.147686723 -389.147686723 Force two-norm initial, final = 0.561726 2.32563e-11 Force max component initial, final = 0.476073 1.56732e-11 Final line search alpha, max atom move = 1 1.56732e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45568 | 0.45568 | 0.45568 | 0.0 | 82.65 Neigh | 0.032774 | 0.032774 | 0.032774 | 0.0 | 5.94 Comm | 0.016318 | 0.016318 | 0.016318 | 0.0 | 2.96 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.10 Other | | 0.04589 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317023 -389.08051 -389.08051 267.16841 216.32757 109.65949 475.51817 -389.08051 0 317100 -389.08715 -389.08715 -3.5675773 4.5086218 -1.6355575 -13.575796 -389.08715 0 317200 -389.08732 -389.08732 5.6303122 9.3685636 2.3130851 5.2092878 -389.08732 0 317300 -389.08732 -389.08732 0.0094891534 0.18438703 -0.033899508 -0.12202006 -389.08732 0 317400 -389.08732 -389.08732 0.11912895 0.14748122 0.09032521 0.11958043 -389.08732 0 317500 -389.08732 -389.08732 -0.0036007952 -0.0035355276 -0.0029139055 -0.0043529524 -389.08732 0 317600 -389.08732 -389.08732 -1.2338497e-05 -2.0064458e-05 -1.5708766e-05 -1.2422664e-06 -389.08732 0 317700 -389.08732 -389.08732 6.0267883e-08 -5.4772884e-08 2.434428e-07 -7.8662634e-09 -389.08732 0 317800 -389.08732 -389.08732 1.0176713e-07 1.1996268e-07 4.5370596e-08 1.3996813e-07 -389.08732 0 317847 -389.08732 -389.08732 -2.4062929e-09 9.1666793e-09 -1.2920354e-08 -3.4652038e-09 -389.08732 0 Loop time of 0.819212 on 1 procs for 824 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 = -389.080514814 -389.087320822 -389.087320822 Force two-norm initial, final = 0.676151 2.07805e-11 Force max component initial, final = 0.574087 1.56095e-11 Final line search alpha, max atom move = 1 1.56095e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70117 | 0.70117 | 0.70117 | 0.0 | 85.59 Neigh | 0.024608 | 0.024608 | 0.024608 | 0.0 | 3.00 Comm | 0.023135 | 0.023135 | 0.023135 | 0.0 | 2.82 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.10 Other | | 0.06935 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 57 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 : 317847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317847 -389.03144 -389.03144 300.02646 268.99043 103.58643 527.50253 -389.03144 0 317900 -389.03903 -389.03903 5.758173 6.8253912 5.7640113 4.6851164 -389.03903 0 318000 -389.03948 -389.03948 -12.39099 -16.326789 -16.789234 -4.0569459 -389.03948 0 318100 -389.0395 -389.0395 -0.67886285 -0.79011985 -0.51805679 -0.7284119 -389.0395 0 318200 -389.0395 -389.0395 1.566136 1.7749433 1.3561831 1.5672817 -389.0395 0 318300 -389.0395 -389.0395 0.011770919 -0.11623998 0.036015429 0.11553731 -389.0395 0 318400 -389.0395 -389.0395 0.0025238592 0.0046709898 0.0030466965 -0.0001461087 -389.0395 0 318500 -389.0395 -389.0395 -0.012610155 -0.012501343 -0.015546117 -0.0097830037 -389.0395 0 318600 -389.0395 -389.0395 0.00013669604 3.859483e-05 0.00022247697 0.00014901633 -389.0395 0 318700 -389.0395 -389.0395 -2.7616082e-08 -1.8184277e-07 -6.8284417e-09 1.0582296e-07 -389.0395 0 318742 -389.0395 -389.0395 -2.1856703e-08 -2.0453596e-08 -2.2193938e-08 -2.2922575e-08 -389.0395 0 Loop time of 0.906955 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031440341 -389.039501786 -389.039501786 Force two-norm initial, final = 0.75536 4.83024e-11 Force max component initial, final = 0.637276 2.76917e-11 Final line search alpha, max atom move = 1 2.76917e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75739 | 0.75739 | 0.75739 | 0.0 | 83.51 Neigh | 0.046914 | 0.046914 | 0.046914 | 0.0 | 5.17 Comm | 0.026481 | 0.026481 | 0.026481 | 0.0 | 2.92 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.10 Other | | 0.07514 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318742 -389.0003 -389.0003 311.85708 306.33605 89.947678 539.2875 -389.0003 0 318800 -389.00792 -389.00792 -55.544862 24.363298 -56.137599 -134.86029 -389.00792 0 318900 -389.00832 -389.00832 0.98192244 0.93200538 1.0569105 0.95685149 -389.00832 0 319000 -389.00833 -389.00833 -0.21076114 -0.17179353 -0.093915121 -0.36657477 -389.00833 0 319100 -389.00833 -389.00833 -0.017658407 -0.031731779 0.023185768 -0.044429211 -389.00833 0 319200 -389.00833 -389.00833 4.1111123e-06 -3.5677621e-05 1.047003e-05 3.7540928e-05 -389.00833 0 319300 -389.00833 -389.00833 1.2165862e-05 1.5517101e-05 7.7527028e-06 1.3227781e-05 -389.00833 0 319400 -389.00833 -389.00833 5.4302602e-07 5.5947947e-07 5.4831297e-07 5.2128563e-07 -389.00833 0 319475 -389.00833 -389.00833 -2.8799448e-08 -3.313292e-08 -2.5201375e-08 -2.8064049e-08 -389.00833 0 Loop time of 0.759264 on 1 procs for 733 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 = -389.000299526 -389.008334525 -389.008334525 Force two-norm initial, final = 0.782521 6.81484e-11 Force max component initial, final = 0.652028 4.00865e-11 Final line search alpha, max atom move = 1 4.00865e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63276 | 0.63276 | 0.63276 | 0.0 | 83.34 Neigh | 0.040271 | 0.040271 | 0.040271 | 0.0 | 5.30 Comm | 0.022307 | 0.022307 | 0.022307 | 0.0 | 2.94 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.10 Other | | 0.06303 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 83 Dangerous builds = 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 : 319475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319475 -388.98681 -388.98681 297.54866 316.39508 70.931827 505.31907 -388.98681 0 319500 -388.99251 -388.99251 53.029965 48.273108 43.555285 67.261502 -388.99251 0 319600 -388.99338 -388.99338 -3.2400761 -2.5659986 -3.7394062 -3.4148233 -388.99338 0 319700 -388.99338 -388.99338 -0.2482467 -0.24869106 -0.29067678 -0.20537227 -388.99338 0 319800 -388.99339 -388.99339 -0.076498164 -0.070078306 -0.065739927 -0.09367626 -388.99339 0 319900 -388.99339 -388.99339 0.0087401025 0.0091262387 0.0093673034 0.0077267652 -388.99339 0 320000 -388.99339 -388.99339 7.1330999e-06 7.7656811e-06 7.5573723e-06 6.0762462e-06 -388.99339 0 320100 -388.99339 -388.99339 6.6224682e-08 7.6588482e-08 6.3642454e-08 5.8443109e-08 -388.99339 0 320200 -388.99339 -388.99339 -5.1718059e-10 -4.52302e-08 3.7990697e-08 5.6879613e-09 -388.99339 0 320289 -388.99339 -388.99339 -1.5012461e-09 1.5513448e-09 -1.9290478e-09 -4.1260353e-09 -388.99339 0 Loop time of 0.819767 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 = -388.986814051 -388.993385145 -388.993385145 Force two-norm initial, final = 0.745985 6.42548e-12 Force max component initial, final = 0.611463 4.99262e-12 Final line search alpha, max atom move = 1 4.99262e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69735 | 0.69735 | 0.69735 | 0.0 | 85.07 Neigh | 0.027359 | 0.027359 | 0.027359 | 0.0 | 3.34 Comm | 0.023689 | 0.023689 | 0.023689 | 0.0 | 2.89 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.10 Other | | 0.07044 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 64 Dangerous builds = 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 : 320289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320289 -388.98617 -388.98617 258.26433 294.43082 49.820466 430.5417 -388.98617 0 320300 -388.98905 -388.98905 -9.4635969 31.255772 -46.779727 -12.866836 -388.98905 0 320400 -388.99049 -388.99049 -24.516797 -56.119686 -9.8232919 -7.6074139 -388.99049 0 320500 -388.99052 -388.99052 2.4008446 0.76216764 4.7267189 1.7136474 -388.99052 0 320600 -388.99052 -388.99052 1.6701889 1.205545 3.4247544 0.38026731 -388.99052 0 320700 -388.99053 -388.99053 -0.15849605 0.35917596 -0.069250579 -0.76541355 -388.99053 0 320800 -388.99053 -388.99053 -0.087537262 -0.059883168 -0.099823694 -0.10290493 -388.99053 0 320900 -388.99053 -388.99053 -0.00011472914 0.00016029203 -0.00015432166 -0.00035015778 -388.99053 0 321000 -388.99053 -388.99053 -2.9307189e-06 -4.6863007e-05 3.5530629e-05 2.540222e-06 -388.99053 0 321093 -388.99053 -388.99053 2.5062214e-07 1.6886957e-07 3.0510137e-07 2.7789548e-07 -388.99053 0 Loop time of 0.797372 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986168531 -388.990526596 -388.990526596 Force two-norm initial, final = 0.648619 5.40967e-10 Force max component initial, final = 0.521375 3.69778e-10 Final line search alpha, max atom move = 1 3.69778e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67979 | 0.67979 | 0.67979 | 0.0 | 85.25 Neigh | 0.026817 | 0.026817 | 0.026817 | 0.0 | 3.36 Comm | 0.022648 | 0.022648 | 0.022648 | 0.0 | 2.84 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.10 Other | | 0.06721 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 321093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321093 -388.99194 -388.99194 200.05471 243.75724 29.106199 327.30069 -388.99194 0 321100 -388.99315 -388.99315 -9.6578385 -3.5888091 -9.6561858 -15.728521 -388.99315 0 321200 -388.99424 -388.99424 -0.46401204 0.42087729 -1.2367852 -0.57612821 -388.99424 0 321300 -388.99425 -388.99425 0.27353512 0.22626008 0.30905984 0.28528546 -388.99425 0 321400 -388.99425 -388.99425 0.24478284 0.31227381 0.17784399 0.24423073 -388.99425 0 321500 -388.99425 -388.99425 -0.41502288 -0.27180322 -0.63579969 -0.33746573 -388.99425 0 321600 -388.99425 -388.99425 0.025255504 -0.076274891 0.08031409 0.071727313 -388.99425 0 321700 -388.99425 -388.99425 0.0043185507 0.0046868914 0.003550339 0.0047184217 -388.99425 0 321800 -388.99425 -388.99425 -1.2392648e-05 -1.9993336e-05 -4.7011876e-06 -1.248342e-05 -388.99425 0 321900 -388.99425 -388.99425 8.6421571e-08 7.9419718e-08 9.2980923e-08 8.6864073e-08 -388.99425 0 321975 -388.99425 -388.99425 -3.5051812e-09 -1.553619e-10 -3.9173794e-09 -6.4428023e-09 -388.99425 0 Loop time of 0.850791 on 1 procs for 882 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991942532 -388.994246273 -388.994246273 Force two-norm initial, final = 0.505132 1.60228e-11 Force max component initial, final = 0.396597 7.8069e-12 Final line search alpha, max atom move = 1 7.8069e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73019 | 0.73019 | 0.73019 | 0.0 | 85.82 Neigh | 0.024205 | 0.024205 | 0.024205 | 0.0 | 2.84 Comm | 0.023854 | 0.023854 | 0.023854 | 0.0 | 2.80 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.09 Other | | 0.07156 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 321975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321975 -388.99879 -388.99879 132.65509 174.41078 10.283693 213.2708 -388.99879 0 322000 -388.99955 -388.99955 -2.142119 13.471635 -58.063795 38.165803 -388.99955 0 322100 -388.99969 -388.99969 -2.1014271 -2.7854947 -2.9549296 -0.56385696 -388.99969 0 322200 -388.9997 -388.9997 0.16145203 -0.43735186 0.30156981 0.62013815 -388.9997 0 322300 -388.9997 -388.9997 0.43227447 0.85901479 0.61196503 -0.17415639 -388.9997 0 322400 -388.9997 -388.9997 -0.011996197 0.012924269 -0.0062234423 -0.042689417 -388.9997 0 322500 -388.9997 -388.9997 -0.05945429 -0.034257303 -0.068228271 -0.075877296 -388.9997 0 322600 -388.9997 -388.9997 0.0035915077 0.013640583 0.0098608004 -0.01272686 -388.9997 0 322700 -388.9997 -388.9997 -0.0021928496 -0.0067448304 0.0028354742 -0.0026691927 -388.9997 0 322800 -388.9997 -388.9997 -2.4273612e-05 3.6984367e-05 -3.6759628e-05 -7.3045574e-05 -388.9997 0 322880 -388.9997 -388.9997 -5.3087536e-06 -5.898545e-06 -1.4128883e-05 4.1011669e-06 -388.9997 0 Loop time of 0.851312 on 1 procs for 905 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 = -388.998794378 -388.999696251 -388.999696251 Force two-norm initial, final = 0.339567 6.06144e-08 Force max component initial, final = 0.25854 1.71348e-08 Final line search alpha, max atom move = 1 1.71348e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73873 | 0.73873 | 0.73873 | 0.0 | 86.78 Neigh | 0.015757 | 0.015757 | 0.015757 | 0.0 | 1.85 Comm | 0.023494 | 0.023494 | 0.023494 | 0.0 | 2.76 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.10 Other | | 0.07235 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 322880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322880 -389.00345 -389.00345 61.585386 94.275174 -6.7041047 97.18509 -389.00345 0 322900 -389.00358 -389.00358 -23.228509 -13.698776 -53.300546 -2.6862053 -389.00358 0 323000 -389.00362 -389.00362 5.3347206 5.8825845 6.1375522 3.9840251 -389.00362 0 323100 -389.00362 -389.00362 -0.20087137 -0.19057286 -0.18174235 -0.23029892 -389.00362 0 323200 -389.00362 -389.00362 -0.27358542 -0.14049885 -0.23519535 -0.44506205 -389.00362 0 323300 -389.00362 -389.00362 -0.0024296584 -0.00097552033 -0.0038891621 -0.0024242927 -389.00362 0 323363 -389.00362 -389.00362 2.0047914e-05 0.00015722215 -0.00030635955 0.00020928114 -389.00362 0 Loop time of 0.488281 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003454903 -389.00362349 -389.00362349 Force two-norm initial, final = 0.166294 1.12519e-06 Force max component initial, final = 0.117846 3.71564e-07 Final line search alpha, max atom move = 1 3.71564e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4012 | 0.4012 | 0.4012 | 0.0 | 82.17 Neigh | 0.032338 | 0.032338 | 0.032338 | 0.0 | 6.62 Comm | 0.014569 | 0.014569 | 0.014569 | 0.0 | 2.98 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.09 Other | | 0.03963 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 323363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323363 -389.00445 -389.00445 -9.6458578 10.129358 -22.054114 -17.012818 -389.00445 0 323400 -389.00447 -389.00447 0.36397852 0.7909053 -1.0303005 1.3313308 -389.00447 0 323500 -389.00447 -389.00447 -0.00095025986 0.0069299593 -0.0074916784 -0.0022890604 -389.00447 0 323600 -389.00447 -389.00447 2.8579896e-05 5.8593605e-05 4.1048304e-05 -1.3902221e-05 -389.00447 0 323700 -389.00447 -389.00447 3.8702148e-07 1.531913e-06 5.7697494e-06 -6.140598e-06 -389.00447 0 323800 -389.00447 -389.00447 -5.7710875e-09 -4.5545338e-09 -5.2925939e-09 -7.4661347e-09 -389.00447 0 323900 -389.00447 -389.00447 4.2382575e-09 1.4107688e-09 3.6611233e-09 7.6428802e-09 -389.00447 0 323969 -389.00447 -389.00447 4.6991298e-10 -8.2286577e-11 9.913841e-10 5.006414e-10 -389.00447 0 Loop time of 0.566276 on 1 procs for 606 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 = -389.004454689 -389.004467254 -389.004467254 Force two-norm initial, final = 0.0368778 1.92914e-12 Force max component initial, final = 0.0267459 1.2023e-12 Final line search alpha, max atom move = 1 1.2023e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49717 | 0.49717 | 0.49717 | 0.0 | 87.80 Neigh | 0.0031362 | 0.0031362 | 0.0031362 | 0.0 | 0.55 Comm | 0.015613 | 0.015613 | 0.015613 | 0.0 | 2.76 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.10 Other | | 0.04969 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 323969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323969 -389.00197 -389.00197 -78.824188 -73.109093 -36.857621 -126.50585 -389.00197 0 324000 -389.00228 -389.00228 -15.956924 -23.118202 -8.5216689 -16.230901 -389.00228 0 324100 -389.00234 -389.00234 0.2760941 3.4440289 -0.7267456 -1.8890009 -389.00234 0 324200 -389.00234 -389.00234 0.18117203 0.025996005 0.1212402 0.39627987 -389.00234 0 324300 -389.00234 -389.00234 0.01644432 0.01102783 0.0083389391 0.02996619 -389.00234 0 324400 -389.00234 -389.00234 0.0016386369 0.00089253742 0.00050354247 0.0035198309 -389.00234 0 324500 -389.00234 -389.00234 0.00011320263 0.00011692578 9.600579e-05 0.00012667632 -389.00234 0 324600 -389.00234 -389.00234 -8.45981e-07 -9.5365131e-07 -9.2809743e-07 -6.5619426e-07 -389.00234 0 324700 -389.00234 -389.00234 3.5739044e-09 1.681002e-08 8.5971047e-09 -1.4685411e-08 -389.00234 0 324757 -389.00234 -389.00234 2.3468891e-09 -7.5951382e-09 1.1771993e-09 1.3458606e-08 -389.00234 0 Loop time of 0.739039 on 1 procs for 788 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 = -389.001965752 -389.002338274 -389.002338274 Force two-norm initial, final = 0.187164 2.10764e-11 Force max component initial, final = 0.153415 1.63213e-11 Final line search alpha, max atom move = 1 1.63213e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63931 | 0.63931 | 0.63931 | 0.0 | 86.51 Neigh | 0.014601 | 0.014601 | 0.014601 | 0.0 | 1.98 Comm | 0.020774 | 0.020774 | 0.020774 | 0.0 | 2.81 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.10 Other | | 0.06347 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 324757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324757 -388.99777 -388.99777 -145.29121 -151.36068 -51.556661 -232.95628 -388.99777 0 324800 -388.99893 -388.99893 -11.16553 -21.398119 -2.3640949 -9.7343752 -388.99893 0 324900 -388.99903 -388.99903 4.4843572 2.2954421 7.4974164 3.6602132 -388.99903 0 325000 -388.99903 -388.99903 0.20405543 0.68070052 -0.18140656 0.11287232 -388.99903 0 325100 -388.99903 -388.99903 0.062598723 0.073061285 0.063723361 0.051011522 -388.99903 0 325200 -388.99903 -388.99903 -0.002838321 0.018455238 -0.010237082 -0.016733119 -388.99903 0 325300 -388.99903 -388.99903 1.5206766e-07 -1.1177824e-06 4.6168561e-06 -3.0428708e-06 -388.99903 0 325400 -388.99903 -388.99903 8.2073604e-07 -8.3399999e-07 -5.6690793e-07 3.863116e-06 -388.99903 0 325500 -388.99903 -388.99903 -3.8452023e-08 -4.4818444e-08 -4.7562061e-08 -2.2975565e-08 -388.99903 0 325511 -388.99903 -388.99903 -1.8707599e-09 -3.4083604e-09 1.1881871e-08 -1.4085791e-08 -388.99903 0 Loop time of 0.686847 on 1 procs for 754 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 = -388.99777019 -388.999033884 -388.999033884 Force two-norm initial, final = 0.35021 4.83686e-11 Force max component initial, final = 0.282462 1.7079e-11 Final line search alpha, max atom move = 1 1.7079e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.589 | 0.589 | 0.589 | 0.0 | 85.75 Neigh | 0.019646 | 0.019646 | 0.019646 | 0.0 | 2.86 Comm | 0.019554 | 0.019554 | 0.019554 | 0.0 | 2.85 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.10 Other | | 0.05779 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 325511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325511 -388.99532 -388.99532 -208.41709 -220.54665 -66.775351 -337.92928 -388.99532 0 325600 -388.99803 -388.99803 -1.6102772 14.735068 -22.143697 2.5777969 -388.99803 0 325700 -388.99808 -388.99808 -0.87246793 -0.16325688 -0.90673875 -1.5474082 -388.99808 0 325800 -388.99809 -388.99809 -0.055521864 -0.25158854 -0.060164024 0.14518698 -388.99809 0 325900 -388.99809 -388.99809 -0.010054566 -0.26823397 0.020009676 0.2180606 -388.99809 0 326000 -388.99809 -388.99809 -0.098571119 -0.090634963 -0.12640719 -0.078671204 -388.99809 0 326100 -388.99809 -388.99809 -0.00051491238 -0.00093889167 -0.00074160281 0.00013575734 -388.99809 0 326200 -388.99809 -388.99809 0.00026967642 0.00027934852 0.00025617543 0.00027350531 -388.99809 0 326300 -388.99809 -388.99809 -1.2914843e-06 -8.5683209e-07 -1.0641662e-06 -1.9534545e-06 -388.99809 0 326400 -388.99809 -388.99809 2.8903783e-10 -2.3368947e-09 1.0698195e-08 -7.4941872e-09 -388.99809 0 326465 -388.99809 -388.99809 -7.1121697e-09 -8.2267942e-09 -6.0260132e-09 -7.0837016e-09 -388.99809 0 Loop time of 0.962015 on 1 procs for 954 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 = -388.995323754 -388.99808609 -388.99808609 Force two-norm initial, final = 0.50684 1.52486e-11 Force max component initial, final = 0.409613 9.96838e-12 Final line search alpha, max atom move = 1 9.96838e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81624 | 0.81624 | 0.81624 | 0.0 | 84.85 Neigh | 0.032156 | 0.032156 | 0.032156 | 0.0 | 3.34 Comm | 0.028253 | 0.028253 | 0.028253 | 0.0 | 2.94 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.10 Other | | 0.08426 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 326465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326465 -388.99972 -388.99972 -267.17887 -276.82782 -83.511203 -441.19759 -388.99972 0 326500 -389.004 -389.004 -36.069059 -94.149261 31.098146 -45.156061 -389.004 0 326600 -389.00461 -389.00461 0.92454047 -0.021959743 -2.2201279 5.0157091 -389.00461 0 326700 -389.00461 -389.00461 -1.1366366 -0.83103452 -0.53836011 -2.0405151 -389.00461 0 326800 -389.00462 -389.00462 0.033356183 0.090108162 -0.23443362 0.244394 -389.00462 0 326900 -389.00462 -389.00462 0.084216104 0.24372613 0.066197064 -0.057274877 -389.00462 0 327000 -389.00462 -389.00462 0.039553992 0.043948807 0.032177229 0.042535939 -389.00462 0 327100 -389.00462 -389.00462 -0.0019674002 -0.00035583837 0.0012443004 -0.0067906627 -389.00462 0 327180 -389.00462 -389.00462 4.4123509e-05 -0.00065039383 0.00083454522 -5.1780868e-05 -389.00462 0 Loop time of 0.726232 on 1 procs for 715 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999718912 -389.004615746 -389.004615746 Force two-norm initial, final = 0.653924 1.36557e-06 Force max component initial, final = 0.534531 1.01029e-06 Final line search alpha, max atom move = 1 1.01029e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60153 | 0.60153 | 0.60153 | 0.0 | 82.83 Neigh | 0.041089 | 0.041089 | 0.041089 | 0.0 | 5.66 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 3.01 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.10 Other | | 0.0609 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 327180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327180 -389.01717 -389.01717 -317.96633 -314.26321 -101.78717 -537.8486 -389.01717 0 327200 -389.02308 -389.02308 60.027924 24.089341 26.201239 129.79319 -389.02308 0 327300 -389.02392 -389.02392 20.328917 -0.47774626 63.481563 -2.0170652 -389.02392 0 327400 -389.02432 -389.02432 14.849908 32.834731 10.087292 1.6277019 -389.02432 0 327500 -389.02445 -389.02445 8.6782921 15.185092 -3.3003951 14.150179 -389.02445 0 327600 -389.02456 -389.02456 -0.20147358 -0.22271788 -0.094917318 -0.28678555 -389.02456 0 327700 -389.02456 -389.02456 0.1072001 0.26578626 -0.012961113 0.068775164 -389.02456 0 327800 -389.02456 -389.02456 0.069620694 -0.11561413 0.16516164 0.15931457 -389.02456 0 327900 -389.02456 -389.02456 0.0044281706 -0.0049240657 0.0045181388 0.013690439 -389.02456 0 328000 -389.02456 -389.02456 0.0024798163 0.0025657918 0.0029865142 0.001887143 -389.02456 0 328100 -389.02456 -389.02456 0.00018639518 0.00013560431 0.0002039801 0.00021960111 -389.02456 0 328200 -389.02456 -389.02456 3.869132e-06 1.2628294e-06 7.8560979e-06 2.4884688e-06 -389.02456 0 328300 -389.02456 -389.02456 2.1244821e-08 1.1534775e-07 1.1547309e-07 -1.6708637e-07 -389.02456 0 328339 -389.02456 -389.02456 4.7658266e-09 8.8444194e-09 4.6324881e-09 8.2057236e-10 -389.02456 0 Loop time of 1.22649 on 1 procs for 1159 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017174883 -389.024559244 -389.024559244 Force two-norm initial, final = 0.782987 2.25931e-11 Force max component initial, final = 0.651205 1.07014e-11 Final line search alpha, max atom move = 1 1.07014e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94691 | 0.94691 | 0.94691 | 0.0 | 77.21 Neigh | 0.14382 | 0.14382 | 0.14382 | 0.0 | 11.73 Comm | 0.040066 | 0.040066 | 0.040066 | 0.0 | 3.27 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.09 Other | | 0.09436 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 332 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328339 -389.05331 -389.05331 -352.13496 -324.83044 -118.37359 -613.20084 -389.05331 0 328400 -389.06187 -389.06187 -74.56761 -57.421572 -104.54299 -61.738266 -389.06187 0 328500 -389.06262 -389.06262 1.5682807 0.55963874 0.15254341 3.9926601 -389.06262 0 328600 -389.06263 -389.06263 -0.24311983 0.37485696 -2.9934185 1.889202 -389.06263 0 328700 -389.06263 -389.06263 -0.038973295 -0.0047423534 -0.10686758 -0.0053099497 -389.06263 0 328800 -389.06263 -389.06263 0.0010389793 -0.00059211402 0.0020328911 0.001676161 -389.06263 0 328900 -389.06263 -389.06263 0.00019660848 0.00020765822 0.00016070703 0.0002214602 -389.06263 0 329000 -389.06263 -389.06263 2.4506199e-06 1.5980664e-06 3.0066922e-06 2.7471011e-06 -389.06263 0 329100 -389.06263 -389.06263 6.3469277e-09 5.4653507e-09 1.7102881e-08 -3.5274488e-09 -389.06263 0 329177 -389.06263 -389.06263 7.1263966e-09 6.0784002e-09 1.6402838e-08 -1.1020488e-09 -389.06263 0 Loop time of 0.784683 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053305099 -389.062629982 -389.062629982 Force two-norm initial, final = 0.874041 2.23788e-11 Force max component initial, final = 0.74184 1.98232e-11 Final line search alpha, max atom move = 1 1.98232e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66298 | 0.66298 | 0.66298 | 0.0 | 84.49 Neigh | 0.033017 | 0.033017 | 0.033017 | 0.0 | 4.21 Comm | 0.022866 | 0.022866 | 0.022866 | 0.0 | 2.91 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.09 Other | | 0.06493 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 329177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329177 -389.10983 -389.10983 -361.57008 -304.91893 -128.82413 -650.96719 -389.10983 0 329200 -389.11743 -389.11743 -16.59735 -21.677182 -30.283574 2.168706 -389.11743 0 329300 -389.11954 -389.11954 0.038851776 -4.0791959 10.535391 -6.3396402 -389.11954 0 329400 -389.11958 -389.11958 -3.7414998 -4.9987088 -3.0515412 -3.1742494 -389.11958 0 329500 -389.11959 -389.11959 -0.96796467 -1.482217 -1.6724366 0.25075962 -389.11959 0 329600 -389.11959 -389.11959 0.24451134 0.30684138 0.22618445 0.20050821 -389.11959 0 329700 -389.11959 -389.11959 0.44296112 0.51796839 0.13769473 0.67322023 -389.11959 0 329800 -389.11959 -389.11959 0.10599507 0.14704324 0.089143964 0.081798007 -389.11959 0 329900 -389.11959 -389.11959 0.47930435 0.43104749 0.53193704 0.47492851 -389.11959 0 330000 -389.11959 -389.11959 0.0028190637 -0.014674872 0.016177142 0.0069549209 -389.11959 0 330100 -389.11959 -389.11959 0.0018309964 0.0017097028 0.002206868 0.0015764183 -389.11959 0 330200 -389.11959 -389.11959 1.1776591e-05 8.7989838e-06 -6.2825243e-06 3.2813313e-05 -389.11959 0 330266 -389.11959 -389.11959 4.5427924e-06 2.1312288e-06 7.836781e-07 1.071347e-05 -389.11959 0 Loop time of 1.1106 on 1 procs for 1089 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 = -389.109830658 -389.119588765 -389.119588765 Force two-norm initial, final = 0.907637 1.71227e-08 Force max component initial, final = 0.786827 1.29505e-08 Final line search alpha, max atom move = 1 1.29505e-08 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92319 | 0.92319 | 0.92319 | 0.0 | 83.13 Neigh | 0.059979 | 0.059979 | 0.059979 | 0.0 | 5.40 Comm | 0.03293 | 0.03293 | 0.03293 | 0.0 | 2.97 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.09 Other | | 0.09322 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330266 -389.18254 -389.18254 -344.79697 -259.83168 -130.20433 -644.35491 -389.18254 0 330300 -389.18974 -389.18974 -47.754962 -50.956858 -93.8741 1.5660711 -389.18974 0 330400 -389.19109 -389.19109 -16.003342 1.0479161 -32.855909 -16.202032 -389.19109 0 330500 -389.19112 -389.19112 -2.4403085 -3.8724717 -2.0524735 -1.3959803 -389.19112 0 330600 -389.19112 -389.19112 -3.4604803 -5.0759817 -3.7904409 -1.5150184 -389.19112 0 330700 -389.19113 -389.19113 0.0016149724 -0.027959173 0.00018279366 0.032621296 -389.19113 0 330775 -389.19113 -389.19113 -0.00063345772 -0.0048208277 -0.001727844 0.0046482985 -389.19113 0 Loop time of 0.511603 on 1 procs for 509 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 = -389.182537179 -389.191134576 -389.191134576 Force two-norm initial, final = 0.879081 9.46084e-06 Force max component initial, final = 0.778156 5.81712e-06 Final line search alpha, max atom move = 1 5.81712e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4077 | 0.4077 | 0.4077 | 0.0 | 79.69 Neigh | 0.046733 | 0.046733 | 0.046733 | 0.0 | 9.13 Comm | 0.016135 | 0.016135 | 0.016135 | 0.0 | 3.15 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.08 Other | | 0.04053 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 110 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 : 330775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330775 -389.26273 -389.26273 -307.0791 -201.83381 -121.76429 -597.63919 -389.26273 0 330800 -389.26798 -389.26798 82.315104 134.25732 82.776326 29.911662 -389.26798 0 330900 -389.26924 -389.26924 -0.40915737 -1.8539987 0.48262178 0.14390483 -389.26924 0 331000 -389.26928 -389.26928 0.80612373 1.6192576 -0.32720968 1.1263233 -389.26928 0 331100 -389.26928 -389.26928 0.67339898 0.8326436 1.3342186 -0.14666526 -389.26928 0 331200 -389.26928 -389.26928 -0.013652903 -0.048051176 0.030541112 -0.023448646 -389.26928 0 331300 -389.26928 -389.26928 -0.011366491 -0.014122155 -0.0063186681 -0.01365865 -389.26928 0 331400 -389.26928 -389.26928 -9.1291347e-05 8.8296712e-05 -0.00037342984 1.125909e-05 -389.26928 0 331402 -389.26928 -389.26928 -0.0022151261 -0.0094058312 0.0020699641 0.00069048869 -389.26928 0 Loop time of 0.627871 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262726362 -389.269276504 -389.269276504 Force two-norm initial, final = 0.798875 1.17703e-05 Force max component initial, final = 0.721185 1.13418e-05 Final line search alpha, max atom move = 1 1.13418e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50502 | 0.50502 | 0.50502 | 0.0 | 80.43 Neigh | 0.052391 | 0.052391 | 0.052391 | 0.0 | 8.34 Comm | 0.019632 | 0.019632 | 0.019632 | 0.0 | 3.13 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.09 Other | | 0.05013 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 120 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331402 -389.34044 -389.34044 -257.66455 -145.69014 -105.20064 -522.10288 -389.34044 0 331500 -389.34479 -389.34479 40.872803 80.169722 6.2486493 36.200038 -389.34479 0 331600 -389.34483 -389.34483 1.5844432 1.3146862 2.3913444 1.0472991 -389.34483 0 331700 -389.34483 -389.34483 2.173373 3.0612142 0.50079438 2.9581105 -389.34483 0 331800 -389.34484 -389.34484 -2.5212 -1.8921583 -3.3407843 -2.3306574 -389.34484 0 331900 -389.34484 -389.34484 -0.52107307 -0.58603044 -0.31446427 -0.66272449 -389.34484 0 332000 -389.34484 -389.34484 -0.14991839 0.078965628 -0.33602675 -0.19269403 -389.34484 0 332100 -389.34484 -389.34484 -0.32475914 -0.27177006 -0.2988339 -0.40367346 -389.34484 0 332200 -389.34484 -389.34484 -0.00071479426 -0.003966989 0.0014562736 0.00036633264 -389.34484 0 332300 -389.34484 -389.34484 -0.00061239568 -0.00022194235 -0.0012342665 -0.0003809782 -389.34484 0 332400 -389.34484 -389.34484 -1.5676341e-05 -1.3952911e-05 -1.0820676e-05 -2.2255437e-05 -389.34484 0 332500 -389.34484 -389.34484 -1.3170259e-08 -1.1834965e-08 1.7281774e-08 -4.4957587e-08 -389.34484 0 332570 -389.34484 -389.34484 1.2003501e-08 1.5588367e-08 9.0003763e-09 1.142176e-08 -389.34484 0 Loop time of 1.04937 on 1 procs for 1168 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340439728 -389.344836912 -389.344836912 Force two-norm initial, final = 0.6857 2.90678e-11 Force max component initial, final = 0.629639 1.87873e-11 Final line search alpha, max atom move = 1 1.87873e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90513 | 0.90513 | 0.90513 | 0.0 | 86.25 Neigh | 0.023819 | 0.023819 | 0.023819 | 0.0 | 2.27 Comm | 0.029977 | 0.029977 | 0.029977 | 0.0 | 2.86 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.09 Other | | 0.08926 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 61 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 : 332570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332570 -389.40698 -389.40698 -205.17607 -102.43737 -83.335153 -429.75567 -389.40698 0 332600 -389.40929 -389.40929 -7.8621071 -3.8715066 -15.152357 -4.5624578 -389.40929 0 332700 -389.40957 -389.40957 1.7214011 -0.32557654 5.1035861 0.38619376 -389.40957 0 332800 -389.40958 -389.40958 -0.0010651468 -0.0080941113 0.0065813501 -0.0016826793 -389.40958 0 332900 -389.40958 -389.40958 2.5252392e-05 -1.4166499e-05 -2.9021269e-05 0.00011894494 -389.40958 0 333000 -389.40958 -389.40958 -6.8868103e-07 -5.3862514e-07 -3.2728926e-07 -1.2001287e-06 -389.40958 0 333018 -389.40958 -389.40958 4.2193427e-07 3.8916434e-07 4.7395874e-07 4.0267973e-07 -389.40958 0 Loop time of 0.421324 on 1 procs for 448 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406981724 -389.409575225 -389.409575225 Force two-norm initial, final = 0.556638 9.41801e-10 Force max component initial, final = 0.518021 5.7108e-10 Final line search alpha, max atom move = 1 5.7108e-10 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33571 | 0.33571 | 0.33571 | 0.0 | 79.68 Neigh | 0.038463 | 0.038463 | 0.038463 | 0.0 | 9.13 Comm | 0.01352 | 0.01352 | 0.01352 | 0.0 | 3.21 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.09 Other | | 0.03313 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 94 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 : 333018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333018 -389.45612 -389.45612 -153.80005 -75.125331 -59.031799 -327.24303 -389.45612 0 333100 -389.45737 -389.45737 -2.2224571 -7.0835875 0.73615035 -0.31993411 -389.45737 0 333200 -389.4574 -389.4574 0.015972099 -0.049555583 0.0087301948 0.088741686 -389.4574 0 333300 -389.4574 -389.4574 0.36658175 0.3492156 0.2076466 0.54288306 -389.4574 0 333400 -389.4574 -389.4574 -0.024210926 0.017266049 -0.074142947 -0.015755881 -389.4574 0 333500 -389.4574 -389.4574 0.028032436 0.027836628 0.028227099 0.028033581 -389.4574 0 333600 -389.4574 -389.4574 -0.0013950331 -0.0031197003 -0.0063300975 0.0052646985 -389.4574 0 333700 -389.4574 -389.4574 -0.00016303033 -0.0001758334 -0.00011598048 -0.00019727711 -389.4574 0 333765 -389.4574 -389.4574 9.8724089e-06 -1.1604537e-05 -2.4486928e-05 6.5708691e-05 -389.4574 0 Loop time of 0.705819 on 1 procs for 747 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 = -389.456122573 -389.457400002 -389.457400002 Force two-norm initial, final = 0.41999 8.77343e-08 Force max component initial, final = 0.394314 7.91872e-08 Final line search alpha, max atom move = 1 7.91872e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59647 | 0.59647 | 0.59647 | 0.0 | 84.51 Neigh | 0.028452 | 0.028452 | 0.028452 | 0.0 | 4.03 Comm | 0.021236 | 0.021236 | 0.021236 | 0.0 | 3.01 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.09 Other | | 0.05891 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 333765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333765 -389.48423 -389.48423 -102.12464 -54.98536 -34.795953 -216.59261 -389.48423 0 333800 -389.48462 -389.48462 -0.67116411 -3.3362494 0.59765566 0.7251014 -389.48462 0 333900 -389.48467 -389.48467 2.405523 3.7070327 2.2283234 1.2812129 -389.48467 0 334000 -389.48468 -389.48468 1.0070228 1.0797606 1.6544052 0.28690246 -389.48468 0 334100 -389.48468 -389.48468 0.51561057 0.58066723 0.66040405 0.30576043 -389.48468 0 334200 -389.48468 -389.48468 -0.032064341 0.010800306 -0.097616631 -0.0093766985 -389.48468 0 334300 -389.48468 -389.48468 -0.012000873 -0.059480433 0.039009306 -0.015531492 -389.48468 0 334400 -389.48468 -389.48468 -0.0056914594 -0.0038233637 -0.0076328207 -0.0056181939 -389.48468 0 334500 -389.48468 -389.48468 -0.0013171195 0.001310698 -0.0016017952 -0.0036602614 -389.48468 0 334600 -389.48468 -389.48468 -1.3716577e-06 1.3481408e-06 -3.5615734e-06 -1.9015404e-06 -389.48468 0 334700 -389.48468 -389.48468 -4.0539655e-09 2.7671937e-08 -2.624565e-08 -1.3588183e-08 -389.48468 0 334800 -389.48468 -389.48468 -3.9907428e-09 -4.8661068e-09 1.1872955e-09 -8.2934172e-09 -389.48468 0 334805 -389.48468 -389.48468 8.1425692e-10 7.0425676e-10 1.7748859e-11 1.7207651e-09 -389.48468 0 Loop time of 0.931286 on 1 procs for 1040 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 = -389.484231231 -389.484677604 -389.484677604 Force two-norm initial, final = 0.276564 3.2187e-12 Force max component initial, final = 0.260919 2.07312e-12 Final line search alpha, max atom move = 1 2.07312e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80358 | 0.80358 | 0.80358 | 0.0 | 86.29 Neigh | 0.020233 | 0.020233 | 0.020233 | 0.0 | 2.17 Comm | 0.026572 | 0.026572 | 0.026572 | 0.0 | 2.85 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.10 Other | | 0.07976 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 334805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334805 -389.49023 -389.49023 -50.602307 -34.405252 -13.12039 -104.28128 -389.49023 0 334900 -389.49029 -389.49029 -2.7784272 -2.3508241 -3.9441069 -2.0403505 -389.49029 0 335000 -389.49029 -389.49029 -0.015028951 -0.067367039 -0.033097867 0.055378052 -389.49029 0 335100 -389.49029 -389.49029 -0.018225647 0.030186733 0.018282549 -0.10314622 -389.49029 0 335200 -389.49029 -389.49029 -0.0038095511 -0.011529738 0.048482075 -0.04838099 -389.49029 0 335300 -389.49029 -389.49029 -0.00015320468 -0.00018287323 -0.00015108142 -0.00012565939 -389.49029 0 335400 -389.49029 -389.49029 -9.2701411e-06 -3.623122e-06 -1.1082119e-05 -1.3105183e-05 -389.49029 0 335500 -389.49029 -389.49029 -5.2547955e-07 -7.7296902e-07 -5.1540788e-07 -2.8806174e-07 -389.49029 0 335600 -389.49029 -389.49029 -3.9471833e-09 -1.4289567e-08 -9.5946266e-09 1.2042644e-08 -389.49029 0 335650 -389.49029 -389.49029 6.0247006e-09 4.492637e-09 1.0220705e-08 3.3607604e-09 -389.49029 0 Loop time of 0.753627 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.490229686 -389.490294261 -389.490294261 Force two-norm initial, final = 0.133798 1.45387e-11 Force max component initial, final = 0.125603 1.23092e-11 Final line search alpha, max atom move = 1 1.23092e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65872 | 0.65872 | 0.65872 | 0.0 | 87.41 Neigh | 0.0086398 | 0.0086398 | 0.0086398 | 0.0 | 1.15 Comm | 0.020912 | 0.020912 | 0.020912 | 0.0 | 2.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.10 Other | | 0.06445 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 335650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335650 -389.47551 -389.47551 2.0668237 -6.0785617 4.8604541 7.4185787 -389.47551 0 335700 -389.47557 -389.47557 -0.35810712 -1.0402381 -0.22654849 0.19246523 -389.47557 0 335800 -389.47557 -389.47557 -0.030179239 -0.07154455 -0.046319643 0.027326475 -389.47557 0 335872 -389.47557 -389.47557 -0.013465652 -0.016076111 0.018704995 -0.043025839 -389.47557 0 Loop time of 0.190922 on 1 procs for 222 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 = -389.475514695 -389.47557175 -389.47557175 Force two-norm initial, final = 0.0318287 6.62354e-05 Force max component initial, final = 0.00982501 5.18189e-05 Final line search alpha, max atom move = 1 5.18189e-05 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16637 | 0.16637 | 0.16637 | 0.0 | 87.14 Neigh | 0.0029397 | 0.0029397 | 0.0029397 | 0.0 | 1.54 Comm | 0.0053456 | 0.0053456 | 0.0053456 | 0.0 | 2.80 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.12 Other | | 0.016 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 335872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335872 -389.44345 -389.44345 53.59545 29.441633 18.360961 112.98376 -389.44345 0 335900 -389.44377 -389.44377 27.747346 41.143214 15.470188 26.628638 -389.44377 0 336000 -389.44379 -389.44379 1.7988003 2.0909122 0.10389742 3.2015912 -389.44379 0 336100 -389.44379 -389.44379 1.1931853 0.12675688 1.5769994 1.8757995 -389.44379 0 336200 -389.44379 -389.44379 1.1042167 0.94384994 0.67678239 1.6920178 -389.44379 0 336300 -389.4438 -389.4438 -0.57997594 -0.8288979 -0.67568222 -0.23534772 -389.4438 0 336400 -389.4438 -389.4438 -0.072187677 -0.015774062 -0.068673959 -0.13211501 -389.4438 0 336500 -389.4438 -389.4438 -0.045417107 -0.017977304 -0.070228813 -0.048045205 -389.4438 0 336600 -389.4438 -389.4438 -0.0035962771 -0.0042885189 -0.0077717655 0.001271453 -389.4438 0 336700 -389.4438 -389.4438 0.0042477189 0.0028378712 0.0042228431 0.0056824425 -389.4438 0 336800 -389.4438 -389.4438 6.0717155e-05 9.523264e-06 7.2080562e-05 0.00010054764 -389.4438 0 336900 -389.4438 -389.4438 1.6875448e-06 -8.8655791e-07 9.2370886e-07 5.0254833e-06 -389.4438 0 337000 -389.4438 -389.4438 8.0410627e-10 3.6681829e-08 7.6411173e-10 -3.5033622e-08 -389.4438 0 337100 -389.4438 -389.4438 8.2269416e-09 1.5965644e-08 5.0080336e-09 3.7071467e-09 -389.4438 0 337115 -389.4438 -389.4438 1.8018522e-09 1.2910085e-09 3.3713849e-09 7.4316321e-10 -389.4438 0 Loop time of 1.13103 on 1 procs for 1243 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443454108 -389.443795919 -389.443795919 Force two-norm initial, final = 0.153976 4.99454e-12 Force max component initial, final = 0.136076 4.06094e-12 Final line search alpha, max atom move = 1 4.06094e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98871 | 0.98871 | 0.98871 | 0.0 | 87.42 Neigh | 0.013488 | 0.013488 | 0.013488 | 0.0 | 1.19 Comm | 0.031019 | 0.031019 | 0.031019 | 0.0 | 2.74 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.10 Other | | 0.09641 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 32 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 : 337115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337115 -389.39842 -389.39842 137.58789 55.731649 72.440182 284.59184 -389.39842 0 337200 -389.39942 -389.39942 -0.17706229 0.072150493 -0.66691702 0.063579663 -389.39942 0 337300 -389.39944 -389.39944 0.068136697 -0.14270347 0.18757548 0.15953809 -389.39944 0 337400 -389.39944 -389.39944 0.0026350904 -0.1181746 0.05438835 0.071691522 -389.39944 0 337500 -389.39944 -389.39944 -0.0011783456 -0.00054360458 -0.0014453807 -0.0015460516 -389.39944 0 337600 -389.39944 -389.39944 -9.2535943e-07 -1.2854051e-06 -7.0901998e-07 -7.8165317e-07 -389.39944 0 337700 -389.39944 -389.39944 -9.3509245e-09 1.1390054e-08 -1.8310188e-08 -2.113264e-08 -389.39944 0 337800 -389.39944 -389.39944 -5.2896539e-09 -6.0077575e-09 -4.0468111e-09 -5.8143931e-09 -389.39944 0 337825 -389.39944 -389.39944 -1.1246513e-09 -9.0660069e-10 -6.9489974e-10 -1.7724534e-09 -389.39944 0 Loop time of 0.681817 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 = -389.398418199 -389.399442944 -389.399442944 Force two-norm initial, final = 0.36908 3.10958e-12 Force max component initial, final = 0.34279 2.13467e-12 Final line search alpha, max atom move = 1 2.13467e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57614 | 0.57614 | 0.57614 | 0.0 | 84.50 Neigh | 0.028588 | 0.028588 | 0.028588 | 0.0 | 4.19 Comm | 0.019718 | 0.019718 | 0.019718 | 0.0 | 2.89 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.10 Other | | 0.05656 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 337825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337825 -389.34936 -389.34936 113.3467 81.285521 27.277583 231.477 -389.34936 0 337900 -389.35046 -389.35046 -9.3910969 -3.3295461 -12.479688 -12.364057 -389.35046 0 338000 -389.35048 -389.35048 -3.3168529 -2.6326331 -6.2130917 -1.104834 -389.35048 0 338100 -389.35048 -389.35048 -2.6257056 -1.0382144 -2.4559605 -4.3829419 -389.35048 0 338200 -389.35049 -389.35049 3.0037509 2.31052 5.2795586 1.4211741 -389.35049 0 338300 -389.35049 -389.35049 1.2049314 0.62062336 2.2457631 0.74840785 -389.35049 0 338400 -389.35049 -389.35049 0.6082761 0.57237735 0.23142299 1.021028 -389.35049 0 338500 -389.35049 -389.35049 0.53311938 0.42690659 0.86465076 0.30780078 -389.35049 0 338600 -389.35049 -389.35049 0.028430433 0.028631728 0.02542268 0.03123689 -389.35049 0 338700 -389.35049 -389.35049 0.00010734502 -0.0002598359 -0.00059293705 0.001174808 -389.35049 0 338800 -389.35049 -389.35049 5.0618128e-07 1.2292447e-06 4.3390886e-07 -1.4460972e-07 -389.35049 0 338900 -389.35049 -389.35049 1.373747e-08 7.7028641e-09 1.1568393e-08 2.1941153e-08 -389.35049 0 338994 -389.35049 -389.35049 -1.3203205e-08 -1.054607e-08 -1.0331493e-09 -2.8030395e-08 -389.35049 0 Loop time of 1.09045 on 1 procs for 1169 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349361467 -389.350489145 -389.350489145 Force two-norm initial, final = 0.312652 3.63349e-11 Force max component initial, final = 0.278876 3.37672e-11 Final line search alpha, max atom move = 1 3.37672e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92979 | 0.92979 | 0.92979 | 0.0 | 85.27 Neigh | 0.037959 | 0.037959 | 0.037959 | 0.0 | 3.48 Comm | 0.031178 | 0.031178 | 0.031178 | 0.0 | 2.86 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.09 Other | | 0.0903 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 338994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338994 -389.29498 -389.29498 151.42868 118.57448 30.767838 304.94372 -389.29498 0 339000 -389.296 -389.296 47.46402 47.544836 8.5701363 86.277088 -389.296 0 339100 -389.29671 -389.29671 0.91539599 4.1722577 2.3323134 -3.7583831 -389.29671 0 339200 -389.29672 -389.29672 -0.25262486 -0.18874168 0.096731507 -0.66586441 -389.29672 0 339300 -389.29672 -389.29672 -0.72623847 -0.5965269 -0.55170644 -1.0304821 -389.29672 0 339400 -389.29672 -389.29672 -0.22268473 -0.19634791 -0.1872658 -0.28444048 -389.29672 0 339500 -389.29672 -389.29672 -0.13724295 -0.15117765 -0.058714756 -0.20183644 -389.29672 0 339600 -389.29672 -389.29672 -0.11244503 -0.2608744 0.017973857 -0.094434558 -389.29672 0 339700 -389.29672 -389.29672 0.063033036 0.10270824 0.21936704 -0.13297618 -389.29672 0 339800 -389.29672 -389.29672 0.0023216243 0.00045110197 0.012466651 -0.0059528802 -389.29672 0 339900 -389.29672 -389.29672 7.7926605e-06 1.0161822e-05 1.3977413e-05 -7.6125304e-07 -389.29672 0 340000 -389.29672 -389.29672 -2.2129851e-08 -1.7016809e-07 1.5631724e-08 8.8146818e-08 -389.29672 0 340100 -389.29672 -389.29672 3.1121572e-08 -1.4591865e-08 4.2620433e-08 6.5336148e-08 -389.29672 0 340178 -389.29672 -389.29672 -8.1527861e-09 -7.4293062e-09 -1.6407668e-08 -6.2138478e-10 -389.29672 0 Loop time of 1.1487 on 1 procs for 1184 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294980291 -389.296718384 -389.296718384 Force two-norm initial, final = 0.41147 2.21564e-11 Force max component initial, final = 0.367462 1.978e-11 Final line search alpha, max atom move = 1 1.978e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99087 | 0.99087 | 0.99087 | 0.0 | 86.26 Neigh | 0.024738 | 0.024738 | 0.024738 | 0.0 | 2.15 Comm | 0.032524 | 0.032524 | 0.032524 | 0.0 | 2.83 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.10 Other | | 0.09926 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 340178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340178 -389.24172 -389.24172 179.38167 149.91262 31.062368 357.17003 -389.24172 0 340200 -389.24355 -389.24355 21.083433 -17.205556 54.817187 25.638668 -389.24355 0 340300 -389.24395 -389.24395 -1.8778623 -0.30078165 -3.5921701 -1.740635 -389.24395 0 340400 -389.24395 -389.24395 -0.17738134 0.1751327 -0.29230943 -0.4149673 -389.24395 0 340500 -389.24395 -389.24395 -0.15954299 -0.23166844 -0.14837015 -0.098590376 -389.24395 0 340600 -389.24395 -389.24395 0.030610793 0.032168569 0.025524589 0.034139221 -389.24395 0 340700 -389.24395 -389.24395 -0.0020319504 -0.0033491321 -0.00083704931 -0.0019096698 -389.24395 0 340800 -389.24395 -389.24395 -8.7934003e-05 -0.00010307969 -8.8569531e-05 -7.2152783e-05 -389.24395 0 340900 -389.24395 -389.24395 4.8331468e-07 6.3573062e-07 5.8317606e-07 2.3103735e-07 -389.24395 0 341000 -389.24395 -389.24395 -1.2003648e-08 -1.775279e-08 -1.1051649e-08 -7.2065048e-09 -389.24395 0 341078 -389.24395 -389.24395 -2.855351e-09 -4.3761457e-09 -3.7181462e-09 -4.7176118e-10 -389.24395 0 Loop time of 0.898944 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24172421 -389.243953739 -389.243953739 Force two-norm initial, final = 0.483055 7.38176e-12 Force max component initial, final = 0.430518 5.27625e-12 Final line search alpha, max atom move = 1 5.27625e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76514 | 0.76514 | 0.76514 | 0.0 | 85.12 Neigh | 0.029743 | 0.029743 | 0.029743 | 0.0 | 3.31 Comm | 0.025998 | 0.025998 | 0.025998 | 0.0 | 2.89 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.10 Other | | 0.07699 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 341078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341078 -389.19472 -389.19472 194.25617 170.33393 29.129868 383.30472 -389.19472 0 341100 -389.19677 -389.19677 -5.911745 -15.525805 -6.1244258 3.9149961 -389.19677 0 341200 -389.19715 -389.19715 -2.1124727 -3.581501 -5.5389999 2.7830829 -389.19715 0 341300 -389.19716 -389.19716 -0.032871988 -0.075471535 -0.0025439412 -0.020600489 -389.19716 0 341400 -389.19716 -389.19716 -0.60490178 -1.1440237 -0.42593391 -0.24474769 -389.19716 0 341500 -389.19716 -389.19716 -0.0007808987 0.021956538 -0.014102198 -0.010197037 -389.19716 0 341600 -389.19716 -389.19716 -3.2750646e-05 -3.0381696e-05 -3.6979851e-05 -3.089039e-05 -389.19716 0 341700 -389.19716 -389.19716 -6.0757198e-09 1.6163892e-08 -7.0798957e-08 3.6407906e-08 -389.19716 0 341800 -389.19716 -389.19716 7.0179501e-09 8.3810778e-09 6.480468e-09 6.1923046e-09 -389.19716 0 341897 -389.19716 -389.19716 -1.053273e-09 -4.5185841e-09 3.1613308e-09 -1.8025656e-09 -389.19716 0 Loop time of 0.738568 on 1 procs for 819 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.194718158 -389.1971565 -389.1971565 Force two-norm initial, final = 0.519833 7.84157e-12 Force max component initial, final = 0.462183 5.44997e-12 Final line search alpha, max atom move = 1 5.44997e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62549 | 0.62549 | 0.62549 | 0.0 | 84.69 Neigh | 0.030097 | 0.030097 | 0.030097 | 0.0 | 4.08 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 2.94 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.10 Other | | 0.0604 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 341897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341897 -389.15747 -389.15747 193.48654 174.74695 26.13531 379.57737 -389.15747 0 341900 -389.1576 -389.1576 133.74147 128.89716 127.43692 144.89032 -389.1576 0 342000 -389.15972 -389.15972 4.0031553 4.8959326 2.7398399 4.3736932 -389.15972 0 342100 -389.15972 -389.15972 0.22198664 0.85521027 -0.29334352 0.10409318 -389.15972 0 342200 -389.15972 -389.15972 -0.36924291 0.59847085 -0.54276439 -1.1634352 -389.15972 0 342300 -389.15972 -389.15972 0.00060674715 -0.014787711 0.072471307 -0.055863355 -389.15972 0 342400 -389.15972 -389.15972 -0.071933407 -0.068334733 -0.099844154 -0.047621335 -389.15972 0 342500 -389.15972 -389.15972 -5.1622349e-06 -2.6671447e-05 -2.8158139e-05 3.9342881e-05 -389.15972 0 342600 -389.15972 -389.15972 -2.694984e-07 -1.5276058e-07 3.3800221e-07 -9.9373682e-07 -389.15972 0 342700 -389.15972 -389.15972 3.7279685e-08 1.0747239e-07 -2.8023753e-08 3.2390415e-08 -389.15972 0 342785 -389.15972 -389.15972 -6.5982309e-09 -1.05369e-08 -7.2360422e-10 -8.5341884e-09 -389.15972 0 Loop time of 0.832551 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 = -389.157469742 -389.159720555 -389.159720555 Force two-norm initial, final = 0.515311 2.6509e-11 Force max component initial, final = 0.457873 1.27138e-11 Final line search alpha, max atom move = 1 1.27138e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70836 | 0.70836 | 0.70836 | 0.0 | 85.08 Neigh | 0.03066 | 0.03066 | 0.03066 | 0.0 | 3.68 Comm | 0.023896 | 0.023896 | 0.023896 | 0.0 | 2.87 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.09 Other | | 0.06868 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342785 -389.13147 -389.13147 175.38902 158.80936 22.905866 344.45185 -389.13147 0 342800 -389.13254 -389.13254 -31.248656 -53.513982 -34.623091 -5.6088965 -389.13254 0 342900 -389.13315 -389.13315 6.9011673 5.2011354 8.1571489 7.3452175 -389.13315 0 343000 -389.13315 -389.13315 -2.6930771 -0.33492356 0.78861137 -8.5329192 -389.13315 0 343100 -389.13315 -389.13315 0.023432489 0.045879104 -0.043779733 0.068198098 -389.13315 0 343200 -389.13315 -389.13315 -0.053563121 -0.0587235 -0.04911565 -0.052850212 -389.13315 0 343300 -389.13315 -389.13315 -0.0064626463 -0.0078523758 -0.0057741362 -0.0057614268 -389.13315 0 343400 -389.13315 -389.13315 -6.4502641e-06 -1.3337179e-05 -4.3363798e-06 -1.6772334e-06 -389.13315 0 343500 -389.13315 -389.13315 -5.334415e-07 -5.1018219e-07 -4.7046015e-07 -6.1968217e-07 -389.13315 0 343600 -389.13315 -389.13315 -5.1087212e-09 -4.4718582e-09 8.3531543e-09 -1.920746e-08 -389.13315 0 343658 -389.13315 -389.13315 -5.581742e-09 5.5556018e-09 -1.305818e-09 -2.099501e-08 -389.13315 0 Loop time of 0.814689 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 = -389.131468039 -389.133154956 -389.133154956 Force two-norm initial, final = 0.465762 2.84057e-11 Force max component initial, final = 0.415674 2.53337e-11 Final line search alpha, max atom move = 1 2.53337e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69732 | 0.69732 | 0.69732 | 0.0 | 85.59 Neigh | 0.025654 | 0.025654 | 0.025654 | 0.0 | 3.15 Comm | 0.023077 | 0.023077 | 0.023077 | 0.0 | 2.83 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.09 Other | | 0.06773 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 343658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343658 -389.1164 -389.1164 140.67744 121.16252 19.803007 281.0668 -389.1164 0 343700 -389.11723 -389.11723 -8.5074134 -7.5179745 -9.2822733 -8.7219923 -389.11723 0 343800 -389.11734 -389.11734 0.67655019 1.7272304 0.05517119 0.24724897 -389.11734 0 343900 -389.11734 -389.11734 0.24780367 -0.55437357 0.7625933 0.53519128 -389.11734 0 344000 -389.11735 -389.11735 0.71704312 0.20869046 0.80845137 1.1339875 -389.11735 0 344100 -389.11735 -389.11735 0.013199028 0.013915537 0.012662217 0.013019328 -389.11735 0 344200 -389.11735 -389.11735 0.001054634 0.0013904139 0.0018684753 -9.4987285e-05 -389.11735 0 344300 -389.11735 -389.11735 0.000275854 0.00025756379 0.00026917132 0.00030082689 -389.11735 0 344400 -389.11735 -389.11735 -5.4482878e-07 -5.3998988e-07 -6.0271482e-07 -4.9178163e-07 -389.11735 0 344468 -389.11735 -389.11735 4.2318361e-08 2.8215549e-08 1.8894437e-08 7.9845098e-08 -389.11735 0 Loop time of 0.729799 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.116395134 -389.117345813 -389.117345813 Force two-norm initial, final = 0.374327 1.06428e-10 Force max component initial, final = 0.339312 9.63835e-11 Final line search alpha, max atom move = 1 9.63835e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62879 | 0.62879 | 0.62879 | 0.0 | 86.16 Neigh | 0.019285 | 0.019285 | 0.019285 | 0.0 | 2.64 Comm | 0.02054 | 0.02054 | 0.02054 | 0.0 | 2.81 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.09 Other | | 0.06036 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344468 -389.11103 -389.11103 94.960771 67.013161 17.340577 200.52858 -389.11103 0 344500 -389.11132 -389.11132 -4.1821041 -14.838081 -14.380346 16.672115 -389.11132 0 344600 -389.11136 -389.11136 2.0819163 0.40836061 3.2865146 2.5508737 -389.11136 0 344700 -389.11137 -389.11137 2.3500092 3.1210542 0.31112479 3.6178487 -389.11137 0 344800 -389.11137 -389.11137 1.414709 1.0221214 2.5617788 0.66022666 -389.11137 0 344900 -389.11137 -389.11137 -0.092728574 0.26185011 -0.30738848 -0.23264736 -389.11137 0 345000 -389.11137 -389.11137 -0.023660257 -0.057418822 0.01726703 -0.030828979 -389.11137 0 345100 -389.11137 -389.11137 -0.023517933 0.065438778 -0.13757926 0.0015866822 -389.11137 0 345200 -389.11137 -389.11137 0.003396941 0.0098786437 0.0033029715 -0.0029907923 -389.11137 0 345300 -389.11137 -389.11137 1.2571532e-05 4.0374672e-05 -5.9824082e-05 5.7164007e-05 -389.11137 0 345400 -389.11137 -389.11137 -4.2775088e-10 1.0900813e-08 2.5437074e-08 -3.762114e-08 -389.11137 0 345500 -389.11137 -389.11137 -3.6858251e-08 -5.0939378e-08 -1.2830804e-08 -4.680457e-08 -389.11137 0 345530 -389.11137 -389.11137 -3.3214761e-09 -1.4971981e-08 9.3570263e-09 -4.3494737e-09 -389.11137 0 Loop time of 1.01337 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.111028783 -389.111374259 -389.111374259 Force two-norm initial, final = 0.257605 2.20377e-11 Force max component initial, final = 0.242156 1.80828e-11 Final line search alpha, max atom move = 1 1.80828e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87196 | 0.87196 | 0.87196 | 0.0 | 86.05 Neigh | 0.026694 | 0.026694 | 0.026694 | 0.0 | 2.63 Comm | 0.02843 | 0.02843 | 0.02843 | 0.0 | 2.81 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.09 Other | | 0.08513 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 345530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345530 -389.11426 -389.11426 44.097991 4.7284489 16.115385 111.45014 -389.11426 0 345600 -389.11432 -389.11432 -6.1391965 -5.8526687 -8.5609889 -4.0039321 -389.11432 0 345700 -389.11433 -389.11433 0.43027181 0.784646 0.29045397 0.21571548 -389.11433 0 345800 -389.11433 -389.11433 0.041522412 0.071100523 0.028056166 0.025410547 -389.11433 0 345900 -389.11433 -389.11433 -0.0065004249 -0.0098968763 -0.0073404158 -0.0022639827 -389.11433 0 346000 -389.11433 -389.11433 1.8239775e-05 8.0707263e-05 -0.00027814628 0.00025215834 -389.11433 0 346100 -389.11433 -389.11433 7.2946459e-07 6.478186e-07 7.6596512e-07 7.7461006e-07 -389.11433 0 346200 -389.11433 -389.11433 1.0486513e-08 8.6639129e-09 2.0202167e-08 2.5934602e-09 -389.11433 0 346275 -389.11433 -389.11433 -1.2064484e-09 -1.7004005e-09 -7.1196728e-10 -1.2069773e-09 -389.11433 0 Loop time of 0.678437 on 1 procs for 745 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 = -389.114257378 -389.114326008 -389.114326008 Force two-norm initial, final = 0.137476 4.29425e-12 Force max component initial, final = 0.134612 2.05399e-12 Final line search alpha, max atom move = 1 2.05399e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58939 | 0.58939 | 0.58939 | 0.0 | 86.87 Neigh | 0.01282 | 0.01282 | 0.01282 | 0.0 | 1.89 Comm | 0.018744 | 0.018744 | 0.018744 | 0.0 | 2.76 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.10 Other | | 0.05667 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346275 -389.12552 -389.12552 -5.5966351 -55.248966 17.098291 21.36077 -389.12552 0 346300 -389.12569 -389.12569 -0.88986986 -1.9854966 0.12208237 -0.80619539 -389.12569 0 346400 -389.12569 -389.12569 -1.3007244 -2.307823 -2.0609857 0.46663563 -389.12569 0 346500 -389.12569 -389.12569 -0.31792111 -0.71619222 0.13865326 -0.37622437 -389.12569 0 346600 -389.12569 -389.12569 -0.092811394 -0.035973326 -0.01730909 -0.22515177 -389.12569 0 346700 -389.12569 -389.12569 -0.0075613223 -0.015233328 -0.0051916181 -0.0022590205 -389.12569 0 346784 -389.12569 -389.12569 -0.00056562552 -0.0020737186 0.0006432063 -0.00026636427 -389.12569 0 Loop time of 0.460818 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.125524275 -389.125689619 -389.125689619 Force two-norm initial, final = 0.0860205 2.71579e-06 Force max component initial, final = 0.0667355 2.505e-06 Final line search alpha, max atom move = 1 2.505e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40582 | 0.40582 | 0.40582 | 0.0 | 88.07 Neigh | 0.003027 | 0.003027 | 0.003027 | 0.0 | 0.66 Comm | 0.012549 | 0.012549 | 0.012549 | 0.0 | 2.72 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.10 Other | | 0.03888 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 346784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346784 -389.14473 -389.14473 -50.912631 -107.199 18.703559 -64.24245 -389.14473 0 346800 -389.14521 -389.14521 4.1231837 6.2014392 1.7857175 4.3823944 -389.14521 0 346900 -389.14527 -389.14527 -0.098573965 -0.043639672 -0.22274844 -0.029333788 -389.14527 0 347000 -389.14527 -389.14527 0.038328332 -0.014278582 0.070970927 0.058292649 -389.14527 0 347100 -389.14527 -389.14527 0.035152093 0.036308369 0.031227999 0.037919912 -389.14527 0 347156 -389.14527 -389.14527 -0.0081339022 0.0040118385 -0.0036368247 -0.02477672 -389.14527 0 Loop time of 0.356428 on 1 procs for 372 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144729108 -389.145274011 -389.145274011 Force two-norm initial, final = 0.167114 3.18856e-05 Force max component initial, final = 0.12948 2.99253e-05 Final line search alpha, max atom move = 1 2.99253e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30694 | 0.30694 | 0.30694 | 0.0 | 86.12 Neigh | 0.0090222 | 0.0090222 | 0.0090222 | 0.0 | 2.53 Comm | 0.010031 | 0.010031 | 0.010031 | 0.0 | 2.81 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.02 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.10 Other | | 0.03001 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 347156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347156 -389.17177 -389.17177 -89.308152 -146.76082 19.41882 -140.58246 -389.17177 0 347200 -389.17276 -389.17276 -2.937047 -5.0366979 -1.9972266 -1.7772165 -389.17276 0 347300 -389.1728 -389.1728 -0.95802446 -2.3185863 0.13410795 -0.68959502 -389.1728 0 347400 -389.17281 -389.17281 -1.3890072 -0.10328904 -2.1411208 -1.9226118 -389.17281 0 347500 -389.17281 -389.17281 -0.70106805 -0.77571141 -1.4076681 0.080175329 -389.17281 0 347600 -389.17281 -389.17281 -0.020498099 -0.017978355 -0.023729004 -0.019786936 -389.17281 0 347688 -389.17281 -389.17281 0.00018563337 -0.00044942274 0.00062220562 0.00038411724 -389.17281 0 Loop time of 0.472137 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.17176906 -389.172806403 -389.172806403 Force two-norm initial, final = 0.261954 1.17104e-06 Force max component initial, final = 0.17724 7.5114e-07 Final line search alpha, max atom move = 1 7.5114e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41022 | 0.41022 | 0.41022 | 0.0 | 86.89 Neigh | 0.0084875 | 0.0084875 | 0.0084875 | 0.0 | 1.80 Comm | 0.01318 | 0.01318 | 0.01318 | 0.0 | 2.79 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.09 Other | | 0.03973 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 347688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347688 -389.20594 -389.20594 -117.40565 -169.34503 18.535065 -201.407 -389.20594 0 347700 -389.20709 -389.20709 0.5723511 -7.9437835 4.6537525 5.0070843 -389.20709 0 347800 -389.20739 -389.20739 4.4559428 4.4011358 5.2520776 3.714615 -389.20739 0 347900 -389.20739 -389.20739 0.031638904 -0.015796686 0.090592402 0.020120997 -389.20739 0 348000 -389.20739 -389.20739 -0.0152465 0.14511783 0.023125458 -0.21398279 -389.20739 0 348100 -389.20739 -389.20739 0.029648736 0.02017827 0.03375163 0.035016308 -389.20739 0 348200 -389.20739 -389.20739 0.0024638752 0.0019768711 0.002452274 0.0029624804 -389.20739 0 348300 -389.20739 -389.20739 3.7850773e-06 -1.52e-07 2.9734008e-06 8.5338311e-06 -389.20739 0 348323 -389.20739 -389.20739 1.4148005e-07 3.2859117e-06 3.9531383e-07 -3.2567854e-06 -389.20739 0 Loop time of 0.561456 on 1 procs for 635 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 = -389.205944245 -389.207391026 -389.207391026 Force two-norm initial, final = 0.334467 9.38826e-09 Force max component initial, final = 0.243182 3.96717e-09 Final line search alpha, max atom move = 1 3.96717e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48527 | 0.48527 | 0.48527 | 0.0 | 86.43 Neigh | 0.014091 | 0.014091 | 0.014091 | 0.0 | 2.51 Comm | 0.015698 | 0.015698 | 0.015698 | 0.0 | 2.80 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.10 Other | | 0.04572 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 348323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348323 -389.24545 -389.24545 -132.47758 -172.1821 16.20416 -241.45479 -389.24545 0 348400 -389.24705 -389.24705 -2.9678322 -5.2402343 1.0069783 -4.6702405 -389.24705 0 348500 -389.24707 -389.24707 -0.029662761 0.06568836 -0.23063708 0.075960434 -389.24707 0 348600 -389.24708 -389.24708 -0.052853227 -0.11988099 -0.12613718 0.08745849 -389.24708 0 348700 -389.24708 -389.24708 0.0030439238 -0.11418528 -0.05632714 0.17964419 -389.24708 0 348800 -389.24708 -389.24708 1.5967303e-05 -0.00084408944 0.0015234402 -0.00063144881 -389.24708 0 348900 -389.24708 -389.24708 1.3924841e-07 3.8853291e-07 1.7953359e-06 -1.7661236e-06 -389.24708 0 349000 -389.24708 -389.24708 -1.0447959e-08 -1.6368841e-08 3.7682956e-08 -5.2657992e-08 -389.24708 0 349100 -389.24708 -389.24708 6.9790291e-09 7.1357779e-09 1.1204085e-08 2.5972241e-09 -389.24708 0 349157 -389.24708 -389.24708 2.0601455e-09 1.8504215e-09 2.2493666e-09 2.0806485e-09 -389.24708 0 Loop time of 0.806738 on 1 procs for 834 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 = -389.245453016 -389.247075266 -389.247075266 Force two-norm initial, final = 0.374192 5.3939e-12 Force max component initial, final = 0.291459 2.71394e-12 Final line search alpha, max atom move = 1 2.71394e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69549 | 0.69549 | 0.69549 | 0.0 | 86.21 Neigh | 0.020121 | 0.020121 | 0.020121 | 0.0 | 2.49 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 2.80 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.10 Other | | 0.06764 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 349157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349157 -389.28716 -389.28716 -134.13553 -157.10507 13.467596 -258.76911 -389.28716 0 349200 -389.28859 -389.28859 -37.992151 -5.6016383 -81.4193 -26.955516 -389.28859 0 349300 -389.28868 -389.28868 1.7274268 2.5444776 1.9391858 0.69861708 -389.28868 0 349400 -389.28868 -389.28868 0.90064073 0.63570384 1.685527 0.38069137 -389.28868 0 349500 -389.28868 -389.28868 0.76549112 1.6391851 -0.17314753 0.83043577 -389.28868 0 349600 -389.28868 -389.28868 -0.003122784 -0.0067252121 0.016054219 -0.018697359 -389.28868 0 349700 -389.28868 -389.28868 -0.00013161687 -0.00049949842 0.00083441177 -0.00072976395 -389.28868 0 349800 -389.28868 -389.28868 6.8813204e-06 -9.4655093e-05 0.00034507048 -0.00022977142 -389.28868 0 349900 -389.28868 -389.28868 -2.6097468e-06 -2.7898093e-06 -2.4636389e-06 -2.5757923e-06 -389.28868 0 349993 -389.28868 -389.28868 9.3181537e-10 1.2048105e-09 1.6659198e-09 -7.5284119e-11 -389.28868 0 Loop time of 0.85852 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 = -389.287163925 -389.288682338 -389.288682338 Force two-norm initial, final = 0.379923 6.79896e-12 Force max component initial, final = 0.312271 2.00948e-12 Final line search alpha, max atom move = 1 2.00948e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73633 | 0.73633 | 0.73633 | 0.0 | 85.77 Neigh | 0.023682 | 0.023682 | 0.023682 | 0.0 | 2.76 Comm | 0.023885 | 0.023885 | 0.023885 | 0.0 | 2.78 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.10 Other | | 0.07357 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 349993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349993 -389.3268 -389.3268 -122.78935 -128.73936 12.42613 -252.05482 -389.3268 0 350000 -389.32754 -389.32754 10.258472 15.445606 12.279145 3.0506665 -389.32754 0 350100 -389.32798 -389.32798 -1.6956632 -1.4586961 -2.0384436 -1.58985 -389.32798 0 350200 -389.32798 -389.32798 -1.0964939 -0.96430772 -1.1506873 -1.1744866 -389.32798 0 350300 -389.32798 -389.32798 -0.07831967 0.31483711 -0.72448635 0.17469024 -389.32798 0 350400 -389.32798 -389.32798 -0.33400627 -0.19483042 -0.1672967 -0.6398917 -389.32798 0 350500 -389.32798 -389.32798 0.00021430953 -0.024950243 0.068433078 -0.042839907 -389.32798 0 350600 -389.32798 -389.32798 0.13076029 0.19057866 0.061598493 0.14010372 -389.32798 0 350700 -389.32798 -389.32798 -0.00020106597 -0.0042131566 0.0024460293 0.0011639294 -389.32798 0 350800 -389.32798 -389.32798 0.00031762058 -0.0031369228 0.0011455223 0.0029442622 -389.32798 0 350900 -389.32798 -389.32798 1.9000702e-06 6.166565e-05 -8.8493104e-06 -4.7116129e-05 -389.32798 0 351000 -389.32798 -389.32798 2.4916793e-07 6.8493907e-08 1.5111001e-06 -8.3209018e-07 -389.32798 0 351100 -389.32798 -389.32798 6.2891275e-09 1.0995798e-08 1.6850062e-08 -8.9784776e-09 -389.32798 0 351200 -389.32798 -389.32798 1.4702779e-08 1.9828846e-08 1.6449797e-08 7.8296946e-09 -389.32798 0 351207 -389.32798 -389.32798 4.435656e-11 7.7810191e-09 -8.7518967e-09 1.1039473e-09 -389.32798 0 Loop time of 1.2284 on 1 procs for 1214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326797887 -389.32798247 -389.32798247 Force two-norm initial, final = 0.353363 2.33387e-11 Force max component initial, final = 0.304086 1.05546e-11 Final line search alpha, max atom move = 1 1.05546e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0646 | 1.0646 | 1.0646 | 0.0 | 86.66 Neigh | 0.022146 | 0.022146 | 0.022146 | 0.0 | 1.80 Comm | 0.034079 | 0.034079 | 0.034079 | 0.0 | 2.77 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.11 Other | | 0.106 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 351207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351207 -389.35945 -389.35945 -101.3603 -94.626994 13.916289 -223.37019 -389.35945 0 351300 -389.36019 -389.36019 -6.8602039 5.2261986 -6.0090896 -19.797721 -389.36019 0 351400 -389.3602 -389.3602 -0.43081534 -0.60342941 -0.60285002 -0.086166597 -389.3602 0 351500 -389.3602 -389.3602 1.0990752 1.0353648 1.5930595 0.66880117 -389.3602 0 351600 -389.3602 -389.3602 0.031139768 0.021205961 0.033226021 0.038987323 -389.3602 0 351700 -389.3602 -389.3602 0.00037055045 0.00044381251 0.0002790413 0.00038879754 -389.3602 0 351800 -389.3602 -389.3602 3.4365403e-06 2.5295886e-06 4.8296017e-06 2.9504306e-06 -389.3602 0 351899 -389.3602 -389.3602 8.3460169e-10 5.6321561e-09 2.3704013e-09 -5.4987523e-09 -389.3602 0 Loop time of 0.698925 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 = -389.35945227 -389.360196258 -389.360196258 Force two-norm initial, final = 0.300917 1.83782e-11 Force max component initial, final = 0.269416 6.7921e-12 Final line search alpha, max atom move = 1 6.7921e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59464 | 0.59464 | 0.59464 | 0.0 | 85.08 Neigh | 0.025147 | 0.025147 | 0.025147 | 0.0 | 3.60 Comm | 0.020025 | 0.020025 | 0.020025 | 0.0 | 2.87 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.09 Other | | 0.05834 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 351899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351899 -389.38035 -389.38035 -73.935397 -63.394591 17.970711 -176.38231 -389.38035 0 351900 -389.38036 -389.38036 47.274641 53.364211 98.817773 -10.358062 -389.38036 0 352000 -389.38068 -389.38068 -0.59885431 -0.24782176 0.05383187 -1.602573 -389.38068 0 352100 -389.38068 -389.38068 0.087458356 -0.0065166567 -0.010452527 0.27934425 -389.38068 0 352200 -389.38068 -389.38068 0.00025526654 -0.0013432274 0.0023922165 -0.00028318956 -389.38068 0 352262 -389.38068 -389.38068 0.000133996 0.00017431157 0.00010578473 0.00012189171 -389.38068 0 Loop time of 0.413614 on 1 procs for 363 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 = -389.380347296 -389.380683372 -389.380683372 Force two-norm initial, final = 0.230667 2.86976e-07 Force max component initial, final = 0.212702 2.10178e-07 Final line search alpha, max atom move = 1 2.10178e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33991 | 0.33991 | 0.33991 | 0.0 | 82.18 Neigh | 0.026391 | 0.026391 | 0.026391 | 0.0 | 6.38 Comm | 0.012343 | 0.012343 | 0.012343 | 0.0 | 2.98 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.09 Other | | 0.03453 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 352262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352262 -389.38556 -389.38556 -41.919297 -37.66331 26.029242 -114.12382 -389.38556 0 352300 -389.38563 -389.38563 -0.78782566 -1.9060873 -1.0151694 0.55777968 -389.38563 0 352400 -389.38564 -389.38564 -0.29489862 -0.37489514 -0.099338847 -0.41046186 -389.38564 0 352500 -389.38564 -389.38564 0.0092117661 0.0081879873 0.0068832286 0.012564082 -389.38564 0 352600 -389.38564 -389.38564 2.8858501e-05 -0.0024165685 0.00097544369 0.0015277003 -389.38564 0 352700 -389.38564 -389.38564 -7.1908345e-06 -6.5688296e-06 -6.8621103e-06 -8.1415636e-06 -389.38564 0 352800 -389.38564 -389.38564 3.1747254e-08 1.0052714e-07 1.2979879e-07 -1.3508417e-07 -389.38564 0 352900 -389.38564 -389.38564 -2.1153147e-09 -4.8155716e-09 -5.2527747e-09 3.7224023e-09 -389.38564 0 352922 -389.38564 -389.38564 -3.5549148e-09 -1.2990924e-09 5.6124648e-10 -9.9268984e-09 -389.38564 0 Loop time of 0.649026 on 1 procs for 660 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 = -389.385563352 -389.385643661 -389.385643661 Force two-norm initial, final = 0.148846 1.22343e-11 Force max component initial, final = 0.137605 1.19702e-11 Final line search alpha, max atom move = 1 1.19702e-11 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56221 | 0.56221 | 0.56221 | 0.0 | 86.62 Neigh | 0.012172 | 0.012172 | 0.012172 | 0.0 | 1.88 Comm | 0.018044 | 0.018044 | 0.018044 | 0.0 | 2.78 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.09 Other | | 0.05586 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 352922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352922 -389.37273 -389.37273 -5.0159737 -15.647035 38.276533 -37.677419 -389.37273 0 353000 -389.37281 -389.37281 0.014650703 -0.036336923 -0.19005867 0.2703477 -389.37281 0 353100 -389.37281 -389.37281 -0.18879137 -0.24028164 -0.13312164 -0.19297081 -389.37281 0 353200 -389.37281 -389.37281 0.0032545582 0.0083964346 0.0075660084 -0.0061987683 -389.37281 0 353300 -389.37281 -389.37281 -2.1330898e-05 -0.0016172554 -0.00041616135 0.0019694241 -389.37281 0 353400 -389.37281 -389.37281 4.5479043e-07 5.0515852e-07 1.0788392e-06 -2.196264e-07 -389.37281 0 353488 -389.37281 -389.37281 1.9346478e-09 1.8787448e-09 -2.3346281e-09 6.2598268e-09 -389.37281 0 Loop time of 0.535084 on 1 procs for 566 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 = -389.372728552 -389.372807054 -389.372807054 Force two-norm initial, final = 0.0753147 1.83738e-11 Force max component initial, final = 0.0461487 7.54762e-12 Final line search alpha, max atom move = 1 7.54762e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47131 | 0.47131 | 0.47131 | 0.0 | 88.08 Neigh | 0.001905 | 0.001905 | 0.001905 | 0.0 | 0.36 Comm | 0.014577 | 0.014577 | 0.014577 | 0.0 | 2.72 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.09 Other | | 0.04672 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353488 -389.34141 -389.34141 38.831211 9.7425875 53.145065 53.605981 -389.34141 0 353500 -389.34179 -389.34179 0.23147904 -2.0778211 2.4230227 0.34923557 -389.34179 0 353600 -389.34183 -389.34183 -0.10543283 -0.093389366 -0.017158494 -0.20575064 -389.34183 0 353700 -389.34183 -389.34183 -0.016442028 0.0029285113 -0.017156044 -0.03509855 -389.34183 0 353800 -389.34183 -389.34183 -0.1152668 -0.14248009 -0.027227668 -0.17609263 -389.34183 0 353900 -389.34183 -389.34183 -0.0022743948 -0.0033323677 -0.0033945323 -9.6284309e-05 -389.34183 0 353975 -389.34183 -389.34183 1.4039945e-06 3.2518241e-06 -1.2220402e-06 2.1821995e-06 -389.34183 0 Loop time of 0.500948 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 = -389.341406733 -389.341834544 -389.341834544 Force two-norm initial, final = 0.115951 1.99785e-08 Force max component initial, final = 0.0646309 4.33787e-09 Final line search alpha, max atom move = 1 4.33787e-09 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42771 | 0.42771 | 0.42771 | 0.0 | 85.38 Neigh | 0.015985 | 0.015985 | 0.015985 | 0.0 | 3.19 Comm | 0.014219 | 0.014219 | 0.014219 | 0.0 | 2.84 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.09 Other | | 0.04246 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 35 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353975 -389.29343 -389.29343 89.967486 46.393573 68.515298 154.99359 -389.29343 0 354000 -389.29454 -389.29454 -10.982828 -13.446718 -19.374694 -0.12707186 -389.29454 0 354100 -389.29463 -389.29463 1.6097225 2.7842303 0.19264999 1.8522871 -389.29463 0 354200 -389.29464 -389.29464 1.6840767 0.97665095 3.0552766 1.0203026 -389.29464 0 354300 -389.29464 -389.29464 0.86253757 1.1378305 0.20862005 1.2411621 -389.29464 0 354400 -389.29464 -389.29464 -0.43678504 -0.15281003 -0.54311385 -0.61443123 -389.29464 0 354500 -389.29464 -389.29464 -0.43836464 -0.69861672 -0.19127568 -0.42520153 -389.29464 0 354600 -389.29464 -389.29464 -0.055148895 -0.053108511 -0.084503964 -0.027834211 -389.29464 0 354700 -389.29464 -389.29464 -0.022868496 -0.023386487 -0.022113033 -0.023105967 -389.29464 0 354800 -389.29464 -389.29464 -0.0001428202 -0.00015688012 -6.2645507e-05 -0.00020893496 -389.29464 0 354900 -389.29464 -389.29464 -3.0024422e-07 4.13286e-06 -4.044807e-06 -9.8878565e-07 -389.29464 0 355000 -389.29464 -389.29464 6.1560846e-08 7.0533249e-08 7.0953147e-09 1.0705397e-07 -389.29464 0 355018 -389.29464 -389.29464 -9.7858149e-09 -9.8191335e-09 -1.0821803e-08 -8.7165085e-09 -389.29464 0 Loop time of 1.01601 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293425286 -389.294637782 -389.294637782 Force two-norm initial, final = 0.238209 2.3276e-11 Force max component initial, final = 0.186887 1.30502e-11 Final line search alpha, max atom move = 1 1.30502e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8725 | 0.8725 | 0.8725 | 0.0 | 85.87 Neigh | 0.027548 | 0.027548 | 0.027548 | 0.0 | 2.71 Comm | 0.028791 | 0.028791 | 0.028791 | 0.0 | 2.83 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.09 Other | | 0.08604 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 355018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355018 -389.23317 -389.23317 144.25312 92.078014 81.836195 258.84516 -389.23317 0 355100 -389.2356 -389.2356 13.386092 25.947636 -13.565248 27.775887 -389.2356 0 355200 -389.23562 -389.23562 1.5212128 1.3969843 1.9730983 1.1935559 -389.23562 0 355300 -389.23562 -389.23562 0.049200817 0.025971622 0.071833407 0.049797422 -389.23562 0 355368 -389.23562 -389.23562 0.030895929 0.028408445 0.030040774 0.034238568 -389.23562 0 Loop time of 0.35981 on 1 procs for 350 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 = -389.233168246 -389.235618018 -389.235618018 Force two-norm initial, final = 0.37451 6.48467e-05 Force max component initial, final = 0.312168 4.12904e-05 Final line search alpha, max atom move = 1 4.12904e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2889 | 0.2889 | 0.2889 | 0.0 | 80.29 Neigh | 0.031433 | 0.031433 | 0.031433 | 0.0 | 8.74 Comm | 0.010986 | 0.010986 | 0.010986 | 0.0 | 3.05 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.09 Other | | 0.02811 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 355368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355368 -389.16731 -389.16731 196.86673 143.35544 90.658717 356.58602 -389.16731 0 355400 -389.17089 -389.17089 -116.28021 -188.9606 -47.518829 -112.3612 -389.17089 0 355500 -389.17134 -389.17134 6.9824376 14.120754 -1.1935045 8.0200632 -389.17134 0 355600 -389.17135 -389.17135 0.60169971 0.98375753 0.91592166 -0.094580059 -389.17135 0 355700 -389.17135 -389.17135 0.41292851 0.12277335 0.73900215 0.37701005 -389.17135 0 355800 -389.17135 -389.17135 0.032267844 0.20585744 -0.050183147 -0.058870758 -389.17135 0 355900 -389.17135 -389.17135 -0.39091912 -0.045245128 -0.44425103 -0.68326121 -389.17135 0 356000 -389.17135 -389.17135 -0.051268491 -0.077936234 -0.041054985 -0.034814255 -389.17135 0 356100 -389.17135 -389.17135 0.0078999193 0.0076022801 0.0050738905 0.011023587 -389.17135 0 356200 -389.17135 -389.17135 6.0702976e-05 -6.5413171e-05 -3.7198603e-05 0.0002847207 -389.17135 0 356300 -389.17135 -389.17135 2.9803697e-06 5.8924793e-06 -4.6243892e-06 7.6730189e-06 -389.17135 0 356400 -389.17135 -389.17135 4.1680117e-08 -1.7754031e-06 9.6323743e-07 9.3720599e-07 -389.17135 0 356500 -389.17135 -389.17135 -3.2358346e-10 2.4219275e-08 3.43042e-09 -2.8620446e-08 -389.17135 0 356517 -389.17135 -389.17135 1.8854065e-08 1.6104659e-08 2.2322965e-08 1.813457e-08 -389.17135 0 Loop time of 1.12419 on 1 procs for 1149 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167307798 -389.171350648 -389.171350648 Force two-norm initial, final = 0.506692 3.99585e-11 Force max component initial, final = 0.43018 2.6942e-11 Final line search alpha, max atom move = 1 2.6942e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96401 | 0.96401 | 0.96401 | 0.0 | 85.75 Neigh | 0.03272 | 0.03272 | 0.03272 | 0.0 | 2.91 Comm | 0.031654 | 0.031654 | 0.031654 | 0.0 | 2.82 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.09 Other | | 0.09451 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 71 Dangerous builds = 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 : 356517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356517 -389.10391 -389.10391 242.92905 197.0008 93.105216 438.68113 -389.10391 0 356600 -389.1095 -389.1095 -1.4003337 -4.5342848 5.6489113 -5.3156275 -389.1095 0 356700 -389.10963 -389.10963 -4.1066213 -4.586969 -3.9367426 -3.7961522 -389.10963 0 356800 -389.10963 -389.10963 -1.6450024 -1.8876076 -0.2278778 -2.8195219 -389.10963 0 356900 -389.10963 -389.10963 0.099398671 0.083841864 0.086834956 0.12751919 -389.10963 0 357000 -389.10963 -389.10963 0.048382229 0.094034913 0.03077391 0.020337863 -389.10963 0 357100 -389.10963 -389.10963 0.074992559 0.081798649 0.099126533 0.044052496 -389.10963 0 357200 -389.10963 -389.10963 0.02842975 0.025160114 0.034935316 0.02519382 -389.10963 0 357300 -389.10963 -389.10963 1.1782658e-05 -0.00019642807 -5.1490542e-05 0.00028326658 -389.10963 0 357400 -389.10963 -389.10963 3.7067089e-07 5.4480355e-07 1.1181621e-06 -5.5095301e-07 -389.10963 0 357423 -389.10963 -389.10963 -2.6981186e-08 -2.8663399e-08 -9.9335444e-09 -4.2346614e-08 -389.10963 0 Loop time of 0.888581 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.103906912 -389.109632472 -389.109632472 Force two-norm initial, final = 0.621407 1.96655e-10 Force max component initial, final = 0.52946 5.48048e-11 Final line search alpha, max atom move = 1 5.48048e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75469 | 0.75469 | 0.75469 | 0.0 | 84.93 Neigh | 0.03386 | 0.03386 | 0.03386 | 0.0 | 3.81 Comm | 0.025255 | 0.025255 | 0.025255 | 0.0 | 2.84 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.10 Other | | 0.07378 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357423 -389.05081 -389.05081 277.61998 249.0197 88.741411 495.09881 -389.05081 0 357500 -389.05771 -389.05771 -7.7363488 -2.5548417 -4.3075437 -16.346661 -389.05771 0 357600 -389.05783 -389.05783 -4.1790623 -4.4847069 -2.9108778 -5.1416023 -389.05783 0 357700 -389.05783 -389.05783 -0.42732521 -4.6430428 1.0749121 2.2861551 -389.05783 0 357800 -389.05783 -389.05783 -0.094250365 0.58518687 -0.52891627 -0.3390217 -389.05783 0 357900 -389.05783 -389.05783 -0.0013077658 0.0059265568 -0.05499553 0.045145675 -389.05783 0 358000 -389.05783 -389.05783 4.6309808e-06 0.00014565759 -4.7459095e-05 -8.4305552e-05 -389.05783 0 358100 -389.05783 -389.05783 6.2509077e-07 -2.98123e-07 4.59571e-08 2.1274382e-06 -389.05783 0 358200 -389.05783 -389.05783 8.3037923e-08 7.4523065e-08 9.255635e-08 8.2034353e-08 -389.05783 0 358300 -389.05783 -389.05783 -9.4135142e-09 -1.0083366e-08 -1.8281386e-08 1.2420936e-10 -389.05783 0 358366 -389.05783 -389.05783 -1.4455399e-09 -2.855844e-09 -2.0315098e-09 5.5073402e-10 -389.05783 0 Loop time of 0.933161 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050812876 -389.057833258 -389.057833258 Force two-norm initial, final = 0.705997 5.59487e-12 Force max component initial, final = 0.597911 3.45115e-12 Final line search alpha, max atom move = 1 3.45115e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79312 | 0.79312 | 0.79312 | 0.0 | 84.99 Neigh | 0.034158 | 0.034158 | 0.034158 | 0.0 | 3.66 Comm | 0.026531 | 0.026531 | 0.026531 | 0.0 | 2.84 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.09 Other | | 0.07831 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 358366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358366 -389.01353 -389.01353 293.71256 288.30021 77.743044 515.09443 -389.01353 0 358400 -389.01996 -389.01996 -81.843072 -31.76238 -173.22471 -40.542127 -389.01996 0 358500 -389.02072 -389.02072 9.9058481 39.31534 -19.871998 10.274202 -389.02072 0 358600 -389.02085 -389.02085 -1.2724539 -0.010551259 -2.8001865 -1.006624 -389.02085 0 358700 -389.02085 -389.02085 -1.7873538 -3.107324 -2.0604053 -0.19433213 -389.02085 0 358800 -389.02085 -389.02085 -0.50297396 -0.23754318 -0.77186675 -0.49951196 -389.02085 0 358900 -389.02085 -389.02085 -0.16023916 -0.57322185 0.058540037 0.033964329 -389.02085 0 359000 -389.02085 -389.02085 -0.088632208 -0.1885348 -0.15604804 0.078686219 -389.02085 0 359100 -389.02085 -389.02085 -0.0089114389 -0.0088968451 -0.0053641247 -0.012473347 -389.02085 0 359200 -389.02085 -389.02085 0.019976645 0.022498135 0.019377775 0.018054023 -389.02085 0 359300 -389.02085 -389.02085 7.6875516e-06 4.9793652e-05 -8.3578957e-05 5.684796e-05 -389.02085 0 359400 -389.02085 -389.02085 5.3227401e-06 -3.3162265e-06 7.1953973e-06 1.208905e-05 -389.02085 0 359500 -389.02085 -389.02085 1.1419186e-07 -1.1031584e-07 3.0389364e-07 1.4899778e-07 -389.02085 0 359578 -389.02085 -389.02085 -4.1847191e-09 -4.4718058e-09 -3.8881705e-09 -4.194181e-09 -389.02085 0 Loop time of 1.19628 on 1 procs for 1212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013529611 -389.020850019 -389.020850019 Force two-norm initial, final = 0.743945 1.19386e-11 Force max component initial, final = 0.622509 5.40778e-12 Final line search alpha, max atom move = 1 5.40778e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0238 | 1.0238 | 1.0238 | 0.0 | 85.58 Neigh | 0.036025 | 0.036025 | 0.036025 | 0.0 | 3.01 Comm | 0.03381 | 0.03381 | 0.03381 | 0.0 | 2.83 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.02 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.10 Other | | 0.1013 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359578 -388.99328 -388.99328 285.53215 303.01569 61.802399 491.77836 -388.99328 0 359600 -388.99807 -388.99807 -5.7409311 -4.8159944 1.7181242 -14.124923 -388.99807 0 359700 -388.99954 -388.99954 -0.99917766 -1.6739923 -0.23920991 -1.0843308 -388.99954 0 359800 -388.99959 -388.99959 -0.75635492 -1.1612169 -3.8223205 2.7144726 -388.99959 0 359900 -388.9996 -388.9996 0.093602405 0.024115096 0.016209945 0.24048217 -388.9996 0 360000 -388.9996 -388.9996 0.003846952 0.0020607127 0.0051801698 0.0042999735 -388.9996 0 360100 -388.9996 -388.9996 3.9488266e-06 2.411741e-05 -8.4207637e-06 -3.8501661e-06 -388.9996 0 360200 -388.9996 -388.9996 -3.5383196e-09 -2.9825837e-07 2.7732318e-07 1.0320238e-08 -388.9996 0 360267 -388.9996 -388.9996 1.5609438e-09 1.7162966e-09 1.2044628e-09 1.762072e-09 -388.9996 0 Loop time of 0.67703 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993281441 -388.999596393 -388.999596393 Force two-norm initial, final = 0.722131 6.74845e-12 Force max component initial, final = 0.594797 2.13112e-12 Final line search alpha, max atom move = 1 2.13112e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56971 | 0.56971 | 0.56971 | 0.0 | 84.15 Neigh | 0.030134 | 0.030134 | 0.030134 | 0.0 | 4.45 Comm | 0.019728 | 0.019728 | 0.019728 | 0.0 | 2.91 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.09 Other | | 0.0567 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 360267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360267 -388.98678 -388.98678 252.36463 286.69262 43.630256 426.77102 -388.98678 0 360300 -388.99032 -388.99032 -14.764211 2.0879424 -26.581519 -19.799057 -388.99032 0 360400 -388.99115 -388.99115 -1.9946715 -1.5218911 -2.2822607 -2.1798628 -388.99115 0 360500 -388.99118 -388.99118 -2.6194432 -2.4255842 -0.9694981 -4.4632472 -388.99118 0 360600 -388.99118 -388.99118 -0.72165826 -0.9176009 -0.35466124 -0.89271264 -388.99118 0 360700 -388.99118 -388.99118 -0.17012696 -0.13667662 -0.25580704 -0.11789722 -388.99118 0 360800 -388.99118 -388.99118 -0.0023160627 0.00094154517 -0.0036664155 -0.0042233179 -388.99118 0 360900 -388.99118 -388.99118 -0.00022437989 -0.00028634616 0.00034124173 -0.00072803524 -388.99118 0 360994 -388.99118 -388.99118 6.1430614e-05 9.8308422e-05 2.1537876e-05 6.4445545e-05 -388.99118 0 Loop time of 0.738308 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986776425 -388.991183437 -388.991183437 Force two-norm initial, final = 0.63887 1.7924e-07 Force max component initial, final = 0.51656 1.19042e-07 Final line search alpha, max atom move = 1 1.19042e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61895 | 0.61895 | 0.61895 | 0.0 | 83.83 Neigh | 0.03597 | 0.03597 | 0.03597 | 0.0 | 4.87 Comm | 0.021442 | 0.021442 | 0.021442 | 0.0 | 2.90 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.09 Other | | 0.06112 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 360994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360994 -388.98834 -388.98834 198.65444 240.53525 25.495917 329.93216 -388.98834 0 361000 -388.98955 -388.98955 -120.31042 -84.465383 -236.08602 -40.379851 -388.98955 0 361100 -388.99073 -388.99073 -0.76726598 0.00089047559 -7.4458552 5.1431668 -388.99073 0 361200 -388.99076 -388.99076 0.76883432 1.3649708 0.050941447 0.89059077 -388.99076 0 361300 -388.99077 -388.99077 0.67607375 1.9053045 0.16793146 -0.045014693 -388.99077 0 361400 -388.99077 -388.99077 -0.14158071 -0.22396087 -0.077576776 -0.12320449 -388.99077 0 361469 -388.99077 -388.99077 0.075247803 0.055395784 0.097498249 0.072849377 -388.99077 0 Loop time of 0.442461 on 1 procs for 475 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 = -388.98834434 -388.990765366 -388.990765366 Force two-norm initial, final = 0.505064 0.000170724 Force max component initial, final = 0.3996 0.000118163 Final line search alpha, max atom move = 1 0.000118163 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3706 | 0.3706 | 0.3706 | 0.0 | 83.76 Neigh | 0.023153 | 0.023153 | 0.023153 | 0.0 | 5.23 Comm | 0.012923 | 0.012923 | 0.012923 | 0.0 | 2.92 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.10 Other | | 0.03527 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 361469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361469 -388.9927 -388.9927 134.05869 173.92595 9.1532078 219.09693 -388.9927 0 361500 -388.99355 -388.99355 -17.729698 -34.93333 23.950906 -42.20667 -388.99355 0 361600 -388.99367 -388.99367 -0.16420693 0.10139749 -0.6430649 0.049046608 -388.99367 0 361700 -388.99367 -388.99367 0.036918781 0.15324859 0.11410648 -0.15659872 -388.99367 0 361800 -388.99367 -388.99367 -0.025162327 2.0220293e-05 -0.047107178 -0.028400023 -388.99367 0 361900 -388.99367 -388.99367 -1.2638428e-07 -5.498573e-05 -9.8615635e-05 0.00015322221 -388.99367 0 362000 -388.99367 -388.99367 6.1736153e-09 -8.574849e-08 1.2500482e-07 -2.0735482e-08 -388.99367 0 362100 -388.99367 -388.99367 -1.870951e-11 7.0824306e-09 -3.9143595e-09 -3.2241996e-09 -388.99367 0 362171 -388.99367 -388.99367 1.9301487e-09 2.0164007e-09 1.0668056e-09 2.7072398e-09 -388.99367 0 Loop time of 0.695567 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 = -388.992701582 -388.993674951 -388.993674951 Force two-norm initial, final = 0.344576 4.56771e-12 Force max component initial, final = 0.265485 3.28043e-12 Final line search alpha, max atom move = 1 3.28043e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59743 | 0.59743 | 0.59743 | 0.0 | 85.89 Neigh | 0.018575 | 0.018575 | 0.018575 | 0.0 | 2.67 Comm | 0.019591 | 0.019591 | 0.019591 | 0.0 | 2.82 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.10 Other | | 0.05918 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362171 -388.99646 -388.99646 64.730434 95.116593 -5.6669064 104.74162 -388.99646 0 362200 -388.99662 -388.99662 11.81442 7.7307156 14.945687 12.766859 -388.99662 0 362300 -388.99665 -388.99665 0.30426398 2.1205459 0.1306675 -1.3384215 -388.99665 0 362400 -388.99665 -388.99665 0.078600488 0.042934938 0.10279065 0.090075872 -388.99665 0 362458 -388.99665 -388.99665 0.00040555293 0.0020094768 -0.001636493 0.00084367501 -388.99665 0 Loop time of 0.306967 on 1 procs for 287 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 = -388.996460941 -388.996649239 -388.996649239 Force two-norm initial, final = 0.173495 5.21421e-06 Force max component initial, final = 0.126955 2.43577e-06 Final line search alpha, max atom move = 1 2.43577e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2568 | 0.2568 | 0.2568 | 0.0 | 83.66 Neigh | 0.015137 | 0.015137 | 0.015137 | 0.0 | 4.93 Comm | 0.0088937 | 0.0088937 | 0.0088937 | 0.0 | 2.90 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.10 Other | | 0.02578 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 362458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362458 -388.99808 -388.99808 -6.1422839 10.477486 -19.000393 -9.9039443 -388.99808 0 362500 -388.99809 -388.99809 -0.53321352 -3.1473384 0.46190002 1.0857978 -388.99809 0 362600 -388.99809 -388.99809 -0.082385185 0.0046823243 -0.17080767 -0.081030209 -388.99809 0 362700 -388.99809 -388.99809 -0.5608889 -0.4464003 -0.54329816 -0.69296824 -388.99809 0 362800 -388.99809 -388.99809 -0.066399528 -0.11301427 -0.043598441 -0.042585875 -388.99809 0 362900 -388.99809 -388.99809 0.00018483428 -0.010781518 0.0011043502 0.010231671 -388.99809 0 363000 -388.99809 -388.99809 -0.00010436197 -0.00011704084 1.6656752e-05 -0.00021270183 -388.99809 0 363060 -388.99809 -388.99809 0.00012926913 0.00012543398 0.00010854615 0.00015382727 -388.99809 0 Loop time of 0.585926 on 1 procs for 602 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998082046 -388.998094949 -388.998094949 Force two-norm initial, final = 0.0303626 2.74487e-07 Force max component initial, final = 0.0230331 1.86476e-07 Final line search alpha, max atom move = 1 1.86476e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51618 | 0.51618 | 0.51618 | 0.0 | 88.10 Neigh | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.20 Comm | 0.015926 | 0.015926 | 0.015926 | 0.0 | 2.72 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.09 Other | | 0.05198 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 363060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363060 -388.9977 -388.9977 -75.486905 -73.817778 -31.714728 -120.92821 -388.9977 0 363100 -388.99807 -388.99807 4.1679007 5.9138383 2.6009755 3.9888884 -388.99807 0 363200 -388.9981 -388.9981 -0.51745177 0.76762641 -0.44583672 -1.874145 -388.9981 0 363300 -388.9981 -388.9981 -0.02265769 0.029591728 -0.048301225 -0.049263572 -388.9981 0 363361 -388.9981 -388.9981 0.026121044 0.02529247 0.024639122 0.02843154 -388.9981 0 Loop time of 0.301068 on 1 procs for 301 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 = -388.99770402 -388.998101315 -388.998101315 Force two-norm initial, final = 0.181009 7.05264e-05 Force max component initial, final = 0.146591 3.4465e-05 Final line search alpha, max atom move = 1 3.4465e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24979 | 0.24979 | 0.24979 | 0.0 | 82.97 Neigh | 0.016823 | 0.016823 | 0.016823 | 0.0 | 5.59 Comm | 0.0090473 | 0.0090473 | 0.0090473 | 0.0 | 3.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.09 Other | | 0.02506 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 363361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363361 -388.99714 -388.99714 -141.10899 -151.6682 -43.919458 -227.73931 -388.99714 0 363400 -388.99837 -388.99837 -7.3712448 -7.7771847 2.7598409 -17.096391 -388.99837 0 363500 -388.99847 -388.99847 -0.57853001 -1.843233 -0.038971019 0.14661397 -388.99847 0 363600 -388.99847 -388.99847 -0.32374527 -0.30883198 -0.39124899 -0.27115484 -388.99847 0 363700 -388.99847 -388.99847 -0.026716234 0.063263906 -0.033815994 -0.10959662 -388.99847 0 363800 -388.99847 -388.99847 -1.420069e-05 6.6271902e-05 -0.00018654587 7.7671897e-05 -388.99847 0 363900 -388.99847 -388.99847 -1.261566e-05 1.4710731e-05 -5.083396e-05 -1.7237501e-06 -388.99847 0 364000 -388.99847 -388.99847 -4.9702711e-08 1.6009154e-07 -1.8256826e-07 -1.2663142e-07 -388.99847 0 364100 -388.99847 -388.99847 5.3584505e-10 1.2385523e-09 -7.46045e-10 1.1150278e-09 -388.99847 0 364128 -388.99847 -388.99847 -6.4796046e-10 1.8058769e-09 -1.7093608e-09 -2.0403974e-09 -388.99847 0 Loop time of 0.74116 on 1 procs for 767 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 = -388.997139906 -388.998471081 -388.998471081 Force two-norm initial, final = 0.344163 4.15572e-12 Force max component initial, final = 0.276022 2.47295e-12 Final line search alpha, max atom move = 1 2.47295e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62958 | 0.62958 | 0.62958 | 0.0 | 84.95 Neigh | 0.026466 | 0.026466 | 0.026466 | 0.0 | 3.57 Comm | 0.021521 | 0.021521 | 0.021521 | 0.0 | 2.90 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.10 Other | | 0.0627 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 59 Dangerous builds = 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 : 364128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364128 -388.99982 -388.99982 -202.3796 -219.20531 -56.596328 -331.33717 -388.99982 0 364200 -389.00253 -389.00253 -1.8283765 -2.2996756 -2.5109477 -0.6745062 -389.00253 0 364300 -389.00265 -389.00265 -2.6536914 -3.6611214 -3.5805904 -0.71936223 -389.00265 0 364400 -389.00265 -389.00265 -0.038194273 0.021027152 0.03564256 -0.17125253 -389.00265 0 364486 -389.00265 -389.00265 0.091423073 0.065392709 0.15246984 0.056406673 -389.00265 0 Loop time of 0.365689 on 1 procs for 358 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 = -388.99981866 -389.002652443 -389.002652443 Force two-norm initial, final = 0.498014 0.00024235 Force max component initial, final = 0.401453 0.000184623 Final line search alpha, max atom move = 1 0.000184623 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28914 | 0.28914 | 0.28914 | 0.0 | 79.07 Neigh | 0.035381 | 0.035381 | 0.035381 | 0.0 | 9.68 Comm | 0.011669 | 0.011669 | 0.011669 | 0.0 | 3.19 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.09 Other | | 0.02913 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 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 : 364486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364486 -389.01054 -389.01054 -257.46484 -271.86842 -70.437831 -430.08826 -389.01054 0 364500 -389.01404 -389.01404 -164.93193 -173.8796 -175.69766 -145.21853 -389.01404 0 364600 -389.01534 -389.01534 -0.15087098 4.7473858 -3.979459 -1.2205398 -389.01534 0 364700 -389.01536 -389.01536 2.4376399 -0.46311674 2.1294627 5.6465737 -389.01536 0 364800 -389.01536 -389.01536 -0.064234461 0.049402055 -0.036428129 -0.20567731 -389.01536 0 364900 -389.01536 -389.01536 -0.054902191 -0.065556791 -0.031406608 -0.067743175 -389.01536 0 365000 -389.01536 -389.01536 -0.0015969175 1.7203253e-05 -0.0026258693 -0.0021820865 -389.01536 0 365100 -389.01536 -389.01536 -0.0014088416 0.0057618564 -0.0045552016 -0.0054331797 -389.01536 0 365200 -389.01536 -389.01536 -0.00040889199 0.0004299279 -0.0014510641 -0.00020553977 -389.01536 0 365300 -389.01536 -389.01536 -7.5189913e-09 -1.5123847e-07 1.8692696e-07 -5.8245472e-08 -389.01536 0 365343 -389.01536 -389.01536 1.0860738e-08 7.1335908e-09 1.9326788e-08 6.1218361e-09 -389.01536 0 Loop time of 0.875876 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.010537942 -389.015359388 -389.015359388 Force two-norm initial, final = 0.637572 3.08494e-11 Force max component initial, final = 0.520849 2.33867e-11 Final line search alpha, max atom move = 1 2.33867e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73302 | 0.73302 | 0.73302 | 0.0 | 83.69 Neigh | 0.041934 | 0.041934 | 0.041934 | 0.0 | 4.79 Comm | 0.025657 | 0.025657 | 0.025657 | 0.0 | 2.93 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.10 Other | | 0.0742 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365343 -389.03463 -389.03463 -302.59768 -303.76033 -85.85029 -518.18243 -389.03463 0 365400 -389.04123 -389.04123 -6.7117046 -10.893096 -3.6634186 -5.5785988 -389.04123 0 365500 -389.04151 -389.04151 2.2516603 -1.9283475 16.462189 -7.7788605 -389.04151 0 365600 -389.04152 -389.04152 -0.10515243 2.5369223 -3.4462673 0.59388775 -389.04152 0 365700 -389.04152 -389.04152 -0.95050855 -1.0543488 -0.7869548 -1.010222 -389.04152 0 365800 -389.04152 -389.04152 0.291766 0.17332528 0.36720822 0.33476452 -389.04152 0 365900 -389.04152 -389.04152 0.0069036227 0.031184225 -0.023100444 0.012627086 -389.04152 0 366000 -389.04152 -389.04152 0.089712645 0.079332139 0.21360672 -0.023800922 -389.04152 0 366100 -389.04152 -389.04152 -0.0012244242 0.00032853198 -0.0012744589 -0.0027273456 -389.04152 0 366200 -389.04152 -389.04152 -3.0788531e-05 -4.994882e-05 -4.2390105e-05 -2.6667229e-08 -389.04152 0 366300 -389.04152 -389.04152 -1.5952412e-08 -4.2546977e-07 2.1347124e-07 1.6414129e-07 -389.04152 0 366400 -389.04152 -389.04152 -7.688097e-09 -5.3529439e-08 -1.67534e-08 4.7218548e-08 -389.04152 0 366479 -389.04152 -389.04152 -1.9783989e-09 -2.4989317e-09 -2.7744432e-09 -6.6182174e-10 -389.04152 0 Loop time of 1.10619 on 1 procs for 1136 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0346319 -389.041524967 -389.041524967 Force two-norm initial, final = 0.753495 5.37231e-12 Force max component initial, final = 0.627132 3.35464e-12 Final line search alpha, max atom move = 1 3.35464e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93673 | 0.93673 | 0.93673 | 0.0 | 84.68 Neigh | 0.04239 | 0.04239 | 0.04239 | 0.0 | 3.83 Comm | 0.032149 | 0.032149 | 0.032149 | 0.0 | 2.91 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.09 Other | | 0.09368 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 97 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366479 -389.07606 -389.07606 -329.68612 -307.94251 -99.381932 -581.73391 -389.07606 0 366500 -389.08238 -389.08238 -256.16448 -213.28742 -157.80731 -397.3987 -389.08238 0 366600 -389.08427 -389.08427 61.18477 60.798164 81.482553 41.273594 -389.08427 0 366700 -389.0843 -389.0843 0.12255653 0.050551498 0.36069812 -0.043580029 -389.0843 0 366800 -389.08431 -389.08431 2.4905578 2.2231007 2.7361792 2.5123935 -389.08431 0 366900 -389.08431 -389.08431 0.00071657552 0.0008087278 0.00092952906 0.00041146969 -389.08431 0 367000 -389.08431 -389.08431 0.0010723376 0.00091743698 0.0012197981 0.0010797778 -389.08431 0 367100 -389.08431 -389.08431 1.3333527e-06 8.4102715e-07 1.3683419e-06 1.7906891e-06 -389.08431 0 367200 -389.08431 -389.08431 1.6990262e-08 9.7522154e-09 2.1844546e-09 3.9034117e-08 -389.08431 0 367300 -389.08431 -389.08431 4.0240094e-08 4.6515869e-08 3.817949e-08 3.6024924e-08 -389.08431 0 367400 -389.08431 -389.08431 -8.5087231e-10 2.0967977e-09 -2.7038221e-09 -1.9455925e-09 -389.08431 0 367441 -389.08431 -389.08431 8.2695758e-10 3.3275156e-10 6.958931e-10 1.4522281e-09 -389.08431 0 Loop time of 0.988992 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.076059075 -389.084306071 -389.084306071 Force two-norm initial, final = 0.827266 2.5544e-12 Force max component initial, final = 0.703508 1.75629e-12 Final line search alpha, max atom move = 1 1.75629e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82804 | 0.82804 | 0.82804 | 0.0 | 83.73 Neigh | 0.046638 | 0.046638 | 0.046638 | 0.0 | 4.72 Comm | 0.028947 | 0.028947 | 0.028947 | 0.0 | 2.93 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.09 Other | | 0.08424 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 367441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367441 -389.13475 -389.13475 -332.92168 -283.4538 -107.38153 -607.9297 -389.13475 0 367500 -389.14239 -389.14239 -48.93554 42.418992 74.112256 -263.33787 -389.14239 0 367600 -389.14299 -389.14299 -0.93102417 -0.88962849 2.167721 -4.071165 -389.14299 0 367700 -389.14301 -389.14301 0.14676643 0.015025536 -0.23546347 0.66073723 -389.14301 0 367800 -389.14301 -389.14301 0.384298 0.39742218 0.59107632 0.16439549 -389.14301 0 367900 -389.14301 -389.14301 -0.0018166474 -0.006488477 -0.036255312 0.037293847 -389.14301 0 368000 -389.14301 -389.14301 7.0380136e-06 -9.0812179e-05 0.00034343269 -0.00023150647 -389.14301 0 368001 -389.14301 -389.14301 -0.0014306517 -0.0015155002 -0.0013541967 -0.0014222581 -389.14301 0 Loop time of 0.609854 on 1 procs for 560 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.134750091 -389.143010535 -389.143010535 Force two-norm initial, final = 0.844825 2.9984e-06 Force max component initial, final = 0.734587 1.8299e-06 Final line search alpha, max atom move = 1 1.8299e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48018 | 0.48018 | 0.48018 | 0.0 | 78.74 Neigh | 0.060809 | 0.060809 | 0.060809 | 0.0 | 9.97 Comm | 0.019318 | 0.019318 | 0.019318 | 0.0 | 3.17 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.09 Other | | 0.0489 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 142 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368001 -389.20565 -389.20565 -313.33132 -238.19426 -107.87836 -593.92134 -389.20565 0 368100 -389.21263 -389.21263 -3.5291074 -1.9440755 -9.7551703 1.1119235 -389.21263 0 368200 -389.21271 -389.21271 -0.14830609 5.6097349 -2.4120143 -3.6426388 -389.21271 0 368300 -389.21271 -389.21271 -0.57415179 -1.7461844 -0.13432497 0.15805403 -389.21271 0 368400 -389.21271 -389.21271 0.0043165559 -0.10851444 0.050606479 0.070857624 -389.21271 0 368500 -389.21271 -389.21271 -0.00012276773 -9.5315648e-06 -0.00016881826 -0.00018995336 -389.21271 0 368600 -389.21271 -389.21271 4.9642391e-07 4.8312614e-07 2.4540985e-07 7.6073574e-07 -389.21271 0 368700 -389.21271 -389.21271 -6.8337506e-09 -1.2044877e-08 -1.9009594e-09 -6.5554151e-09 -389.21271 0 368733 -389.21271 -389.21271 3.2093465e-08 -1.760077e-08 9.9835824e-08 1.4045341e-08 -389.21271 0 Loop time of 0.740938 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.205646267 -389.212711204 -389.212711204 Force two-norm initial, final = 0.807268 1.23779e-10 Force max component initial, final = 0.717101 1.20448e-10 Final line search alpha, max atom move = 1 1.20448e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61678 | 0.61678 | 0.61678 | 0.0 | 83.24 Neigh | 0.037848 | 0.037848 | 0.037848 | 0.0 | 5.11 Comm | 0.022071 | 0.022071 | 0.022071 | 0.0 | 2.98 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.09 Other | | 0.06341 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 86 Dangerous builds = 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 : 368733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368733 -389.28042 -389.28042 -276.09755 -183.22074 -100.23303 -544.83889 -389.28042 0 368800 -389.28543 -389.28543 -29.803896 -52.660712 -27.585339 -9.1656378 -389.28543 0 368900 -389.28568 -389.28568 -2.0654461 2.8630414 -0.49926626 -8.5601135 -389.28568 0 369000 -389.28569 -389.28569 -0.22689223 -1.3833916 1.5784838 -0.87576894 -389.28569 0 369100 -389.28569 -389.28569 0.85848122 0.95931339 0.67506447 0.94106581 -389.28569 0 369200 -389.28569 -389.28569 0.02553856 0.026403187 0.025473056 0.024739436 -389.28569 0 369300 -389.28569 -389.28569 -0.00024666489 -0.00075688652 0.00058777977 -0.00057088791 -389.28569 0 369400 -389.28569 -389.28569 -5.2556007e-07 -3.6293118e-07 -1.1147169e-06 -9.9032121e-08 -389.28569 0 369500 -389.28569 -389.28569 2.4669849e-08 7.7052964e-07 -1.7675585e-07 -5.1976424e-07 -389.28569 0 369563 -389.28569 -389.28569 -3.124397e-09 -3.5237752e-09 -2.3913625e-09 -3.4580532e-09 -389.28569 0 Loop time of 0.834983 on 1 procs for 830 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 = -389.280424654 -389.285689089 -389.285689089 Force two-norm initial, final = 0.725406 8.31172e-12 Force max component initial, final = 0.657392 4.24897e-12 Final line search alpha, max atom move = 1 4.24897e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68904 | 0.68904 | 0.68904 | 0.0 | 82.52 Neigh | 0.05004 | 0.05004 | 0.05004 | 0.0 | 5.99 Comm | 0.025195 | 0.025195 | 0.025195 | 0.0 | 3.02 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.10 Other | | 0.06973 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 369563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369563 -389.35011 -389.35011 -228.94044 -130.72947 -85.633666 -470.45819 -389.35011 0 369600 -389.35312 -389.35312 54.003553 5.5425477 22.069645 134.39847 -389.35312 0 369700 -389.35354 -389.35354 6.0924021 -12.934751 23.75367 7.4582876 -389.35354 0 369800 -389.35355 -389.35355 -2.6375677 -1.7644021 -4.0419742 -2.1063269 -389.35355 0 369900 -389.35355 -389.35355 -0.80277527 -1.0404004 0.044124756 -1.4120502 -389.35355 0 370000 -389.35355 -389.35355 -0.086342226 -0.38371294 -0.41104153 0.5357278 -389.35355 0 370100 -389.35355 -389.35355 -0.15821433 -0.12908498 -0.16197415 -0.18358387 -389.35355 0 370200 -389.35355 -389.35355 -0.033676734 -0.11568323 -0.0080929667 0.022745996 -389.35355 0 370300 -389.35355 -389.35355 -0.00037795341 0.00077080904 0.0059771126 -0.0078817818 -389.35355 0 370400 -389.35355 -389.35355 -2.6823817e-06 -0.0001028369 8.7091076e-05 7.698679e-06 -389.35355 0 370500 -389.35355 -389.35355 -6.9095852e-08 -7.8801875e-08 -7.8264623e-08 -5.0221058e-08 -389.35355 0 370569 -389.35355 -389.35355 7.1005568e-09 1.0499552e-08 -4.2308339e-09 1.5032953e-08 -389.35355 0 Loop time of 1.00826 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350107501 -389.35355131 -389.35355131 Force two-norm initial, final = 0.615074 2.33698e-11 Force max component initial, final = 0.567333 1.81315e-11 Final line search alpha, max atom move = 1 1.81315e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8464 | 0.8464 | 0.8464 | 0.0 | 83.95 Neigh | 0.044801 | 0.044801 | 0.044801 | 0.0 | 4.44 Comm | 0.029817 | 0.029817 | 0.029817 | 0.0 | 2.96 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.10 Other | | 0.08607 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 106 Dangerous builds = 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 : 370569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370569 -389.40703 -389.40703 -179.23613 -90.380391 -66.372325 -380.95566 -389.40703 0 370600 -389.40877 -389.40877 15.177234 38.796021 -5.8605316 12.596212 -389.40877 0 370700 -389.40897 -389.40897 -0.89677685 -0.41116666 -1.7988051 -0.48035882 -389.40897 0 370800 -389.40897 -389.40897 -0.67250919 -1.4377077 -0.17019595 -0.40962396 -389.40897 0 370900 -389.40897 -389.40897 -0.77676515 -0.81866136 -0.28139012 -1.230244 -389.40897 0 371000 -389.40897 -389.40897 0.012161568 0.06453712 -0.059279655 0.031227238 -389.40897 0 371100 -389.40897 -389.40897 3.6947241e-05 0.0013706066 -0.00020557564 -0.0010541892 -389.40897 0 371200 -389.40897 -389.40897 3.4494345e-06 6.9301501e-06 1.1186248e-05 -7.7680944e-06 -389.40897 0 371300 -389.40897 -389.40897 6.6344379e-07 -2.1726338e-06 1.7781259e-05 -1.3618293e-05 -389.40897 0 371400 -389.40897 -389.40897 3.5672436e-08 4.7199692e-08 2.5802691e-08 3.4014925e-08 -389.40897 0 371424 -389.40897 -389.40897 2.0448803e-08 2.1517238e-08 1.4857698e-08 2.4971473e-08 -389.40897 0 Loop time of 0.856544 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407028605 -389.408972868 -389.408972868 Force two-norm initial, final = 0.49078 4.7331e-11 Force max component initial, final = 0.459205 3.01055e-11 Final line search alpha, max atom move = 1 3.01055e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73441 | 0.73441 | 0.73441 | 0.0 | 85.74 Neigh | 0.020381 | 0.020381 | 0.020381 | 0.0 | 2.38 Comm | 0.025141 | 0.025141 | 0.025141 | 0.0 | 2.94 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.10 Other | | 0.07553 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 371424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371424 -389.44582 -389.44582 -129.88773 -63.789215 -44.958884 -280.91509 -389.44582 0 371500 -389.44668 -389.44668 -2.0839675 3.5583294 -2.4591187 -7.3511133 -389.44668 0 371600 -389.44669 -389.44669 -2.0591295 -1.4382416 -2.25302 -2.4861268 -389.44669 0 371700 -389.44669 -389.44669 -1.8647033 -1.6670778 -1.6791139 -2.2479183 -389.44669 0 371800 -389.44669 -389.44669 -0.13609679 -0.0594652 1.3793055 -1.7281307 -389.44669 0 371884 -389.44669 -389.44669 -0.0064897107 -0.0072551497 -0.0074404227 -0.0047735596 -389.44669 0 Loop time of 0.437945 on 1 procs for 460 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44582031 -389.446692593 -389.446692593 Force two-norm initial, final = 0.358082 1.45267e-05 Force max component initial, final = 0.338511 8.96365e-06 Final line search alpha, max atom move = 1 8.96365e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36075 | 0.36075 | 0.36075 | 0.0 | 82.37 Neigh | 0.027691 | 0.027691 | 0.027691 | 0.0 | 6.32 Comm | 0.0132 | 0.0132 | 0.0132 | 0.0 | 3.01 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.09 Other | | 0.03584 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371884 -389.46352 -389.46352 -79.567725 -42.236638 -23.840162 -172.62637 -389.46352 0 371900 -389.4637 -389.4637 -39.161189 -30.746972 2.4101297 -89.146725 -389.4637 0 372000 -389.46376 -389.46376 0.63658297 0.57218111 0.64401209 0.69355573 -389.46376 0 372100 -389.46376 -389.46376 0.082540297 -0.09234069 -0.065296165 0.40525774 -389.46376 0 372170 -389.46376 -389.46376 0.01697522 -0.012182325 0.018594605 0.044513382 -389.46376 0 Loop time of 0.288446 on 1 procs for 286 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46352447 -389.463764537 -389.463764537 Force two-norm initial, final = 0.218173 0.000101862 Force max component initial, final = 0.207975 5.36326e-05 Final line search alpha, max atom move = 1 5.36326e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23138 | 0.23138 | 0.23138 | 0.0 | 80.21 Neigh | 0.024467 | 0.024467 | 0.024467 | 0.0 | 8.48 Comm | 0.0090249 | 0.0090249 | 0.0090249 | 0.0 | 3.13 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.09 Other | | 0.02327 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 372170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372170 -389.45965 -389.45965 -29.440935 -19.874773 -5.496994 -62.951037 -389.45965 0 372200 -389.45967 -389.45967 4.765982 4.0526386 5.0696582 5.1756493 -389.45967 0 372300 -389.45967 -389.45967 -1.4589061 -1.5529641 -1.1601529 -1.6636013 -389.45967 0 372400 -389.45967 -389.45967 -0.00040799915 0.0029912 -0.0013470348 -0.0028681626 -389.45967 0 372500 -389.45967 -389.45967 -4.2539198e-05 -2.8044663e-05 -7.0988078e-05 -2.8584853e-05 -389.45967 0 372600 -389.45967 -389.45967 7.8928847e-08 1.2201558e-07 1.7560061e-08 9.72109e-08 -389.45967 0 372623 -389.45967 -389.45967 1.0602875e-09 -2.3364128e-09 7.6477527e-09 -2.1304775e-09 -389.45967 0 Loop time of 0.431177 on 1 procs for 453 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 = -389.459648886 -389.459674715 -389.459674715 Force two-norm initial, final = 0.0811296 2.2762e-11 Force max component initial, final = 0.0758322 9.21205e-12 Final line search alpha, max atom move = 1 9.21205e-12 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37489 | 0.37489 | 0.37489 | 0.0 | 86.95 Neigh | 0.0059776 | 0.0059776 | 0.0059776 | 0.0 | 1.39 Comm | 0.012096 | 0.012096 | 0.012096 | 0.0 | 2.81 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.10 Other | | 0.03766 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 372623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372623 -389.43613 -389.43613 20.763357 8.283136 9.3379617 44.668974 -389.43613 0 372700 -389.4363 -389.4363 0.0068124114 0.42140584 -0.26009706 -0.14087154 -389.4363 0 372800 -389.4363 -389.4363 0.56526467 0.43680922 0.69947273 0.55951205 -389.4363 0 372900 -389.4363 -389.4363 0.095208058 0.0017201835 0.15412588 0.12977811 -389.4363 0 373000 -389.4363 -389.4363 0.0063952835 -0.04038583 0.13458051 -0.075008834 -389.4363 0 373100 -389.4363 -389.4363 0.0004086891 0.00066528407 -0.00023580767 0.00079659088 -389.4363 0 373162 -389.4363 -389.4363 2.7634781e-05 2.3307939e-05 4.0724336e-05 1.8872069e-05 -389.4363 0 Loop time of 0.513199 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 = -389.436131309 -389.436297072 -389.436297072 Force two-norm initial, final = 0.0720854 6.72386e-08 Force max component initial, final = 0.0538071 4.90575e-08 Final line search alpha, max atom move = 1 4.90575e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44568 | 0.44568 | 0.44568 | 0.0 | 86.84 Neigh | 0.0079427 | 0.0079427 | 0.0079427 | 0.0 | 1.55 Comm | 0.01439 | 0.01439 | 0.01439 | 0.0 | 2.80 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.09 Other | | 0.04463 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 373162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373162 -389.39681 -389.39681 70.341726 44.351086 20.49897 146.17512 -389.39681 0 373200 -389.39737 -389.39737 -7.0318081 -9.9947556 -4.2098228 -6.890846 -389.39737 0 373300 -389.39739 -389.39739 -0.092607602 -1.5044479 -1.1737333 2.4003584 -389.39739 0 373400 -389.39739 -389.39739 0.011696011 -0.080761602 0.13950939 -0.023659754 -389.39739 0 373500 -389.39739 -389.39739 0.00012590791 0.0033836268 0.005456651 -0.008462554 -389.39739 0 373600 -389.39739 -389.39739 6.2881568e-05 5.9696469e-05 7.1331087e-05 5.7617148e-05 -389.39739 0 373700 -389.39739 -389.39739 -2.9916842e-07 -3.0377009e-07 -3.1200242e-07 -2.8173276e-07 -389.39739 0 373747 -389.39739 -389.39739 -4.6829555e-09 -4.1303304e-09 -5.473636e-09 -4.4449e-09 -389.39739 0 Loop time of 0.567827 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396814231 -389.397393336 -389.397393336 Force two-norm initial, final = 0.200094 1.06741e-11 Force max component initial, final = 0.176086 6.59478e-12 Final line search alpha, max atom move = 1 6.59478e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48963 | 0.48963 | 0.48963 | 0.0 | 86.23 Neigh | 0.012535 | 0.012535 | 0.012535 | 0.0 | 2.21 Comm | 0.016315 | 0.016315 | 0.016315 | 0.0 | 2.87 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.10 Other | | 0.04864 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 373747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373747 -389.35074 -389.35074 147.83105 58.970451 79.2161 305.3066 -389.35074 0 373800 -389.35191 -389.35191 -2.0099396 15.928786 -16.631399 -5.3272058 -389.35191 0 373900 -389.35197 -389.35197 1.3299391 0.91167527 2.5185311 0.55961078 -389.35197 0 374000 -389.35197 -389.35197 1.9441506 1.8619862 0.26383202 3.7066335 -389.35197 0 374100 -389.35198 -389.35198 9.8699663 13.676706 7.6076843 8.325509 -389.35198 0 374200 -389.35198 -389.35198 0.0065776688 -0.015478463 0.025544513 0.0096669561 -389.35198 0 374300 -389.35198 -389.35198 0.036886769 -0.031589492 0.0091098421 0.13313996 -389.35198 0 374400 -389.35198 -389.35198 -0.00076536355 -0.0013447849 -0.00091225151 -3.905423e-05 -389.35198 0 374500 -389.35198 -389.35198 -2.2132494e-07 6.4649468e-07 -1.087327e-06 -2.2314253e-07 -389.35198 0 374536 -389.35198 -389.35198 -2.5083453e-09 3.8096005e-07 -3.0030426e-07 -8.8180833e-08 -389.35198 0 Loop time of 0.771477 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 = -389.350738095 -389.351981929 -389.351981929 Force two-norm initial, final = 0.396445 5.9654e-10 Force max component initial, final = 0.367826 4.5913e-10 Final line search alpha, max atom move = 1 4.5913e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65457 | 0.65457 | 0.65457 | 0.0 | 84.85 Neigh | 0.02918 | 0.02918 | 0.02918 | 0.0 | 3.78 Comm | 0.022161 | 0.022161 | 0.022161 | 0.0 | 2.87 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.09 Other | | 0.06468 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 374536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374536 -389.29678 -389.29678 131.83845 100.33152 30.67902 264.50481 -389.29678 0 374600 -389.29828 -389.29828 -5.3112164 0.29550512 1.3297747 -17.558929 -389.29828 0 374700 -389.29837 -389.29837 -3.5541362 -2.1129155 -2.8501864 -5.6993066 -389.29837 0 374800 -389.29837 -389.29837 -1.8190654 -2.4065052 -1.376366 -1.6743249 -389.29837 0 374900 -389.29837 -389.29837 -0.13610874 0.60427853 -1.4405903 0.42798553 -389.29837 0 375000 -389.29838 -389.29838 -0.044139388 -0.064177176 0.15799934 -0.22624033 -389.29838 0 375100 -389.29838 -389.29838 0.077807629 0.11671621 0.059418036 0.057288642 -389.29838 0 375200 -389.29838 -389.29838 0.027497906 0.040270174 0.024500523 0.017723022 -389.29838 0 375300 -389.29838 -389.29838 0.0016152472 0.0017911833 0.0015116753 0.001542883 -389.29838 0 375400 -389.29838 -389.29838 -1.3912235e-06 -3.0167334e-06 -1.5324607e-06 3.7552361e-07 -389.29838 0 375500 -389.29838 -389.29838 -1.4467604e-08 -1.8081495e-08 -1.2120416e-08 -1.32009e-08 -389.29838 0 375516 -389.29838 -389.29838 -1.2542746e-08 -1.5419076e-08 1.1750816e-09 -2.3384243e-08 -389.29838 0 Loop time of 0.975566 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296783509 -389.2983754 -389.2983754 Force two-norm initial, final = 0.360857 3.59019e-11 Force max component initial, final = 0.31875 2.81774e-11 Final line search alpha, max atom move = 1 2.81774e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81688 | 0.81688 | 0.81688 | 0.0 | 83.73 Neigh | 0.046951 | 0.046951 | 0.046951 | 0.0 | 4.81 Comm | 0.028686 | 0.028686 | 0.028686 | 0.0 | 2.94 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.09 Other | | 0.08193 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 103 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 : 375516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375516 -389.2401 -389.2401 169.05753 139.97494 33.07527 334.12239 -389.2401 0 375600 -389.24234 -389.24234 -0.95032979 -1.305078 -1.3381227 -0.20778864 -389.24234 0 375700 -389.24239 -389.24239 0.39724748 1.747407 -0.34465586 -0.21100876 -389.24239 0 375800 -389.24239 -389.24239 0.07438767 0.072121092 0.088238153 0.062803765 -389.24239 0 375900 -389.24239 -389.24239 0.00014807192 0.0036681843 -0.0023959632 -0.00082800542 -389.24239 0 376000 -389.24239 -389.24239 7.5592272e-06 1.5609334e-05 1.8412012e-05 -1.1343664e-05 -389.24239 0 376054 -389.24239 -389.24239 6.9422603e-08 7.3937373e-08 7.1207293e-08 6.3123144e-08 -389.24239 0 Loop time of 0.542892 on 1 procs for 538 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24009799 -389.242394423 -389.242394423 Force two-norm initial, final = 0.456198 1.64622e-10 Force max component initial, final = 0.402748 8.91492e-11 Final line search alpha, max atom move = 1 8.91492e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44321 | 0.44321 | 0.44321 | 0.0 | 81.64 Neigh | 0.038007 | 0.038007 | 0.038007 | 0.0 | 7.00 Comm | 0.016569 | 0.016569 | 0.016569 | 0.0 | 3.05 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.09 Other | | 0.04449 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376054 -389.18704 -389.18704 195.14913 172.67471 32.178985 380.59368 -389.18704 0 376100 -389.18965 -389.18965 -17.473152 -28.336026 -27.225697 3.1422674 -389.18965 0 376200 -389.18983 -389.18983 -0.91049342 3.2651299 -1.7971508 -4.1994593 -389.18983 0 376300 -389.18985 -389.18985 1.803488 -0.025019717 0.59739796 4.8380858 -389.18985 0 376400 -389.18985 -389.18985 0.86880233 2.5419568 -0.67052379 0.73497401 -389.18985 0 376500 -389.18985 -389.18985 0.0044596716 -0.080098698 0.047201097 0.046276615 -389.18985 0 376600 -389.18985 -389.18985 0.00032011013 0.0032973938 -0.0032962985 0.00095923508 -389.18985 0 376700 -389.18985 -389.18985 -2.8376644e-05 -0.00019560353 0.00016081232 -5.0338717e-05 -389.18985 0 376800 -389.18985 -389.18985 9.4916768e-08 4.1253129e-06 -6.6329292e-06 2.7923666e-06 -389.18985 0 376832 -389.18985 -389.18985 6.6357078e-07 6.5013265e-07 6.9188149e-07 6.486982e-07 -389.18985 0 Loop time of 0.787196 on 1 procs for 778 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 = -389.187040775 -389.189851143 -389.189851143 Force two-norm initial, final = 0.52183 1.38973e-09 Force max component initial, final = 0.458922 8.34802e-10 Final line search alpha, max atom move = 1 8.34802e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65576 | 0.65576 | 0.65576 | 0.0 | 83.30 Neigh | 0.042017 | 0.042017 | 0.042017 | 0.0 | 5.34 Comm | 0.023336 | 0.023336 | 0.023336 | 0.0 | 2.96 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.09 Other | | 0.06524 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376832 -389.14239 -389.14239 206.68129 192.50578 29.011974 398.52612 -389.14239 0 376900 -389.14514 -389.14514 21.067171 23.091349 19.193854 20.916311 -389.14514 0 377000 -389.14533 -389.14533 -0.51288099 -0.35476737 -0.45927899 -0.72459661 -389.14533 0 377100 -389.14533 -389.14533 -0.85846035 -0.64721961 -0.69217702 -1.2359844 -389.14533 0 377200 -389.14533 -389.14533 -0.0032328573 0.012637907 -0.038774113 0.016437634 -389.14533 0 377300 -389.14533 -389.14533 0.00051767944 0.00046986633 0.00055647791 0.00052669408 -389.14533 0 377400 -389.14533 -389.14533 -7.6613837e-08 4.0569452e-06 -8.9396738e-08 -4.19739e-06 -389.14533 0 377500 -389.14533 -389.14533 2.426638e-08 2.5775101e-07 -7.1976999e-08 -1.1297487e-07 -389.14533 0 377600 -389.14533 -389.14533 2.2345709e-09 -9.6068786e-10 1.2342751e-08 -4.6783505e-09 -389.14533 0 377697 -389.14533 -389.14533 8.4905715e-10 3.5835083e-09 -1.0799624e-09 4.3625587e-11 -389.14533 0 Loop time of 0.866967 on 1 procs for 865 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 = -389.14239196 -389.145330895 -389.145330895 Force two-norm initial, final = 0.549089 8.58905e-12 Force max component initial, final = 0.480745 4.32419e-12 Final line search alpha, max atom move = 1 4.32419e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73419 | 0.73419 | 0.73419 | 0.0 | 84.69 Neigh | 0.031874 | 0.031874 | 0.031874 | 0.0 | 3.68 Comm | 0.025368 | 0.025368 | 0.025368 | 0.0 | 2.93 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.10 Other | | 0.07448 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 377697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377697 -389.10892 -389.10892 200.893 193.70326 24.793211 384.18254 -389.10892 0 377700 -389.10906 -389.10906 144.49546 139.95324 138.00686 155.52629 -389.10906 0 377800 -389.11146 -389.11146 -4.9210923 6.1231747 -4.896496 -15.989956 -389.11146 0 377900 -389.11149 -389.11149 -1.523795 -3.3921903 0.28581212 -1.4650069 -389.11149 0 378000 -389.11149 -389.11149 -0.57570631 -0.73052406 0.029229106 -1.025824 -389.11149 0 378100 -389.11149 -389.11149 -0.28455407 -0.43994897 -0.99930707 0.58559382 -389.11149 0 378200 -389.11149 -389.11149 -0.00032395774 -0.00063641657 -9.6121691e-05 -0.00023933495 -389.11149 0 378300 -389.11149 -389.11149 -1.5172031e-05 6.4738174e-06 6.218226e-05 -0.00011417217 -389.11149 0 378400 -389.11149 -389.11149 -6.9002661e-08 -2.1239314e-07 2.518177e-06 -2.5127919e-06 -389.11149 0 378486 -389.11149 -389.11149 1.0814222e-08 1.044114e-08 1.099656e-08 1.1004966e-08 -389.11149 0 Loop time of 0.757131 on 1 procs for 789 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 = -389.10891554 -389.111489232 -389.111489232 Force two-norm initial, final = 0.531069 2.9849e-11 Force max component initial, final = 0.463656 1.32809e-11 Final line search alpha, max atom move = 1 1.32809e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63777 | 0.63777 | 0.63777 | 0.0 | 84.23 Neigh | 0.034093 | 0.034093 | 0.034093 | 0.0 | 4.50 Comm | 0.02208 | 0.02208 | 0.02208 | 0.0 | 2.92 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.09 Other | | 0.06235 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378486 -389.0871 -389.0871 176.41828 171.9745 20.383908 336.89643 -389.0871 0 378500 -389.08823 -389.08823 13.058624 0.55864391 9.1367538 29.480475 -389.08823 0 378600 -389.08889 -389.08889 -4.0720321 -0.75221221 -8.366107 -3.0977772 -389.08889 0 378700 -389.08889 -389.08889 -0.31033669 -0.31762202 -0.26127355 -0.35211448 -389.08889 0 378800 -389.08889 -389.08889 -0.18361313 -0.19687519 -0.29419526 -0.059768951 -389.08889 0 378900 -389.08889 -389.08889 0.058381924 -0.12004356 0.065026973 0.23016236 -389.08889 0 379000 -389.08889 -389.08889 -1.3979434e-05 -9.8619768e-06 -0.00019957677 0.00016750045 -389.08889 0 379100 -389.08889 -389.08889 1.057755e-07 -3.0781384e-06 1.3672475e-05 -1.027701e-05 -389.08889 0 379200 -389.08889 -389.08889 1.6114989e-07 8.7677854e-08 3.1885846e-07 7.6913344e-08 -389.08889 0 379296 -389.08889 -389.08889 -2.9191622e-10 -1.2090165e-09 -3.0212337e-09 3.3545016e-09 -389.08889 0 Loop time of 0.766685 on 1 procs for 810 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 = -389.087096272 -389.088892651 -389.088892651 Force two-norm initial, final = 0.464838 8.35018e-12 Force max component initial, final = 0.406776 4.04998e-12 Final line search alpha, max atom move = 1 4.04998e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65356 | 0.65356 | 0.65356 | 0.0 | 85.25 Neigh | 0.026338 | 0.026338 | 0.026338 | 0.0 | 3.44 Comm | 0.021965 | 0.021965 | 0.021965 | 0.0 | 2.86 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.09 Other | | 0.06391 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 379296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379296 -389.07567 -389.07567 135.34709 127.45293 16.32198 262.26635 -389.07567 0 379300 -389.07576 -389.07576 -44.535219 -80.675046 -148.65823 95.727617 -389.07576 0 379400 -389.07657 -389.07657 -0.90927624 -0.26445721 1.0249991 -3.4883706 -389.07657 0 379500 -389.07658 -389.07658 -0.75652509 -1.2402997 -0.5065099 -0.52276562 -389.07658 0 379600 -389.07658 -389.07658 -0.58138078 -0.5892262 -1.370575 0.21565888 -389.07658 0 379700 -389.07658 -389.07658 0.093994886 0.27215828 0.1588451 -0.14901873 -389.07658 0 379800 -389.07658 -389.07658 0.0015544709 0.20359224 -0.0063414541 -0.19258737 -389.07658 0 379900 -389.07658 -389.07658 0.062999194 0.018451003 0.037883702 0.13266288 -389.07658 0 380000 -389.07658 -389.07658 0.00022195567 -0.003541074 0.001746966 0.002459975 -389.07658 0 380094 -389.07658 -389.07658 -0.00023218835 -0.00023802428 -0.00023600806 -0.00022253271 -389.07658 0 Loop time of 0.786089 on 1 procs for 798 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.075668221 -389.076578566 -389.076578566 Force two-norm initial, final = 0.356768 4.86689e-07 Force max component initial, final = 0.316794 2.87568e-07 Final line search alpha, max atom move = 1 2.87568e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66974 | 0.66974 | 0.66974 | 0.0 | 85.20 Neigh | 0.02569 | 0.02569 | 0.02569 | 0.0 | 3.27 Comm | 0.022582 | 0.022582 | 0.022582 | 0.0 | 2.87 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.10 Other | | 0.06715 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 52 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 : 380094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380094 -389.07287 -389.07287 84.046273 66.548326 12.978882 172.61161 -389.07287 0 380100 -389.073 -389.073 -58.039587 -81.96421 -81.428081 -10.726471 -389.073 0 380200 -389.07313 -389.07313 -0.12830025 0.049609753 -0.30398193 -0.13052857 -389.07313 0 380300 -389.07313 -389.07313 -0.0748785 0.33827958 -0.26056108 -0.30235401 -389.07313 0 380400 -389.07313 -389.07313 -0.079624381 0.23327179 -0.38002734 -0.092117591 -389.07313 0 380500 -389.07313 -389.07313 0.18680195 0.21325092 0.31516462 0.031990312 -389.07313 0 380600 -389.07313 -389.07313 -0.00042942695 -0.00031687732 -0.00061999472 -0.00035140881 -389.07313 0 380700 -389.07313 -389.07313 0.00015791292 2.7073275e-05 0.00019865644 0.00024800904 -389.07313 0 380800 -389.07313 -389.07313 -1.0040801e-06 -1.0263598e-06 -1.0208633e-06 -9.6501735e-07 -389.07313 0 380900 -389.07313 -389.07313 1.631926e-08 8.3365984e-09 1.4464791e-08 2.6156392e-08 -389.07313 0 380952 -389.07313 -389.07313 1.3463486e-09 -6.1090288e-10 2.0145723e-09 2.6353763e-09 -389.07313 0 Loop time of 0.813969 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.072868206 -389.073131812 -389.073131812 Force two-norm initial, final = 0.22525 7.60517e-12 Force max component initial, final = 0.208562 3.18409e-12 Final line search alpha, max atom move = 1 3.18409e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69948 | 0.69948 | 0.69948 | 0.0 | 85.93 Neigh | 0.022893 | 0.022893 | 0.022893 | 0.0 | 2.81 Comm | 0.022781 | 0.022781 | 0.022781 | 0.0 | 2.80 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.10 Other | | 0.06783 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380952 -389.07748 -389.07748 28.306717 -2.0270834 10.776096 76.171137 -389.07748 0 381000 -389.07752 -389.07752 0.7934277 0.27485364 -0.2071922 2.3126217 -389.07752 0 381100 -389.07753 -389.07753 1.0344264 1.3236489 0.19885173 1.5807786 -389.07753 0 381200 -389.07753 -389.07753 0.6559935 0.97866102 0.83908656 0.15023291 -389.07753 0 381300 -389.07753 -389.07753 0.37755816 0.29926396 0.6357453 0.19766522 -389.07753 0 381400 -389.07753 -389.07753 0.055033371 0.041346322 0.060099562 0.063654229 -389.07753 0 381500 -389.07753 -389.07753 0.0084238336 0.0057703818 0.013920587 0.0055805316 -389.07753 0 381600 -389.07753 -389.07753 0.0025849076 0.0097018593 0.00034193833 -0.0022890749 -389.07753 0 381700 -389.07753 -389.07753 -5.2276537e-07 -1.8743258e-06 -4.5805568e-07 7.6408535e-07 -389.07753 0 381800 -389.07753 -389.07753 1.608546e-08 -3.0127628e-08 1.2342339e-07 -4.5039385e-08 -389.07753 0 381900 -389.07753 -389.07753 -2.3708356e-10 1.2138551e-09 6.6014592e-10 -2.5852517e-09 -389.07753 0 381947 -389.07753 -389.07753 -1.7138937e-09 -1.6750825e-09 -2.6682138e-09 -7.9838481e-10 -389.07753 0 Loop time of 0.94088 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 = -389.077483689 -389.077526837 -389.077526837 Force two-norm initial, final = 0.0952686 4.41371e-12 Force max component initial, final = 0.0920515 3.22464e-12 Final line search alpha, max atom move = 1 3.22464e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82456 | 0.82456 | 0.82456 | 0.0 | 87.64 Neigh | 0.0083406 | 0.0083406 | 0.0083406 | 0.0 | 0.89 Comm | 0.025807 | 0.025807 | 0.025807 | 0.0 | 2.74 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.10 Other | | 0.08108 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 381947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381947 -389.0892 -389.0892 -25.681493 -67.6857 10.652213 -20.010993 -389.0892 0 382000 -389.08946 -389.08946 -1.8458654 1.6063301 -6.1906843 -0.95324209 -389.08946 0 382100 -389.08947 -389.08947 0.30945799 0.4390583 0.17072136 0.31859432 -389.08947 0 382200 -389.08947 -389.08947 0.015697283 -0.048686014 0.070123133 0.02565473 -389.08947 0 382300 -389.08947 -389.08947 0.0066882683 0.012442058 0.019086843 -0.011464096 -389.08947 0 382400 -389.08947 -389.08947 -1.1054184e-06 -1.0871899e-06 -2.9739461e-06 7.4488082e-07 -389.08947 0 382500 -389.08947 -389.08947 1.0118313e-07 1.5798922e-07 6.9837725e-08 7.5722441e-08 -389.08947 0 382569 -389.08947 -389.08947 5.733112e-10 7.1913355e-10 7.671466e-10 2.3365344e-10 -389.08947 0 Loop time of 0.599675 on 1 procs for 622 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 = -389.089200854 -389.089466901 -389.089466901 Force two-norm initial, final = 0.0990861 3.61697e-12 Force max component initial, final = 0.0817999 1.0478e-12 Final line search alpha, max atom move = 1 1.0478e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52345 | 0.52345 | 0.52345 | 0.0 | 87.29 Neigh | 0.0071507 | 0.0071507 | 0.0071507 | 0.0 | 1.19 Comm | 0.016416 | 0.016416 | 0.016416 | 0.0 | 2.74 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.10 Other | | 0.05191 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 382569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382569 -389.10842 -389.10842 -74.964699 -124.78907 10.965021 -111.07005 -389.10842 0 382600 -389.10917 -389.10917 9.9921456 7.9948738 14.714131 7.267432 -389.10917 0 382700 -389.10923 -389.10923 -0.23093791 1.3626418 -0.3414283 -1.7140272 -389.10923 0 382800 -389.10923 -389.10923 0.11573152 0.28777964 0.2577508 -0.19833589 -389.10923 0 382900 -389.10923 -389.10923 -0.062120756 -0.016807953 -0.17320203 0.003647715 -389.10923 0 383000 -389.10923 -389.10923 -0.10397116 -0.1966013 -0.0078316268 -0.10748056 -389.10923 0 383100 -389.10923 -389.10923 0.001044482 0.00098683112 0.0011611217 0.00098549315 -389.10923 0 383200 -389.10923 -389.10923 8.9804235e-08 1.6860699e-06 -1.6447761e-06 2.281189e-07 -389.10923 0 383300 -389.10923 -389.10923 2.2210773e-07 2.5620009e-07 4.3181356e-07 -2.1690472e-08 -389.10923 0 383379 -389.10923 -389.10923 -8.9083895e-10 1.6582416e-11 1.6361499e-09 -4.3252492e-09 -389.10923 0 Loop time of 0.768289 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 = -389.108420581 -389.109234491 -389.109234491 Force two-norm initial, final = 0.216135 6.92903e-12 Force max component initial, final = 0.150797 5.2265e-12 Final line search alpha, max atom move = 1 5.2265e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67029 | 0.67029 | 0.67029 | 0.0 | 87.25 Neigh | 0.01062 | 0.01062 | 0.01062 | 0.0 | 1.38 Comm | 0.021125 | 0.021125 | 0.021125 | 0.0 | 2.75 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.10 Other | | 0.06531 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 383379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383379 -389.1357 -389.1357 -116.45376 -168.02479 10.30054 -191.63704 -389.1357 0 383400 -389.13697 -389.13697 -9.8508608 -13.397688 -8.6984001 -7.4564945 -389.13697 0 383500 -389.13717 -389.13717 -0.64995905 -0.99879486 -0.15591252 -0.79516976 -389.13717 0 383600 -389.13718 -389.13718 0.030919308 0.039139952 0.034743624 0.018874349 -389.13718 0 383700 -389.13718 -389.13718 0.019201698 -0.012452522 0.027975408 0.042082207 -389.13718 0 383800 -389.13718 -389.13718 7.4359444e-06 -3.4099824e-08 1.4960091e-05 7.3818419e-06 -389.13718 0 383900 -389.13718 -389.13718 -1.1845265e-08 1.0193792e-07 -3.016333e-08 -1.0731039e-07 -389.13718 0 383992 -389.13718 -389.13718 1.9329509e-08 9.2324402e-09 3.7518509e-08 1.1237579e-08 -389.13718 0 Loop time of 0.626384 on 1 procs for 613 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 = -389.135695323 -389.137178022 -389.137178022 Force two-norm initial, final = 0.323589 4.9099e-11 Force max component initial, final = 0.231529 4.53078e-11 Final line search alpha, max atom move = 1 4.53078e-11 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53756 | 0.53756 | 0.53756 | 0.0 | 85.82 Neigh | 0.015203 | 0.015203 | 0.015203 | 0.0 | 2.43 Comm | 0.017951 | 0.017951 | 0.017951 | 0.0 | 2.87 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.10 Other | | 0.05492 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 383992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383992 -389.17101 -389.17101 -146.10653 -191.67968 8.0221022 -254.66203 -389.17101 0 384000 -389.17231 -389.17231 -32.03346 -169.84203 30.093683 43.647967 -389.17231 0 384100 -389.17302 -389.17302 -9.1878555 -2.3587303 -14.241932 -10.962905 -389.17302 0 384200 -389.17304 -389.17304 0.93585239 0.69466746 0.97106791 1.1418218 -389.17304 0 384300 -389.17304 -389.17304 0.012386541 0.014893137 0.01281947 0.0094470145 -389.17304 0 384365 -389.17304 -389.17304 -0.00052689271 -0.00032108242 -0.00047480422 -0.00078479148 -389.17304 0 Loop time of 0.364433 on 1 procs for 373 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 = -389.171007325 -389.173036671 -389.173036671 Force two-norm initial, final = 0.401719 1.48975e-06 Force max component initial, final = 0.307586 9.47883e-07 Final line search alpha, max atom move = 1 9.47883e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30578 | 0.30578 | 0.30578 | 0.0 | 83.91 Neigh | 0.017456 | 0.017456 | 0.017456 | 0.0 | 4.79 Comm | 0.010744 | 0.010744 | 0.010744 | 0.0 | 2.95 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.11 Other | | 0.02997 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 384365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384365 -389.21307 -389.21307 -161.84526 -193.95914 4.3876652 -295.96431 -389.21307 0 384400 -389.21514 -389.21514 28.019314 18.512773 22.731544 42.813625 -389.21514 0 384500 -389.21534 -389.21534 6.7181277 -6.081857 13.76133 12.47491 -389.21534 0 384600 -389.21534 -389.21534 -0.15716877 -0.15050631 -0.014087161 -0.30691283 -389.21534 0 384700 -389.21534 -389.21534 -0.40819865 -0.61058997 -0.66571221 0.051706223 -389.21534 0 384800 -389.21534 -389.21534 -7.0412084e-05 -0.0038313572 0.0016211061 0.0019990149 -389.21534 0 384900 -389.21534 -389.21534 -0.0001674104 -5.0822129e-05 -0.00011010855 -0.00034130052 -389.21534 0 385000 -389.21534 -389.21534 4.1906819e-08 2.0325305e-06 -9.2462657e-06 7.3394557e-06 -389.21534 0 385100 -389.21534 -389.21534 3.4382575e-07 4.604561e-07 3.8106328e-07 1.8995789e-07 -389.21534 0 385200 -389.21534 -389.21534 -6.4431373e-08 -4.008035e-08 -5.6297081e-08 -9.6916688e-08 -389.21534 0 385238 -389.21534 -389.21534 9.186246e-09 1.2252105e-08 3.9002292e-09 1.1406403e-08 -389.21534 0 Loop time of 0.857488 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.213071076 -389.215343636 -389.215343636 Force two-norm initial, final = 0.444169 2.0951e-11 Force max component initial, final = 0.357352 1.47907e-11 Final line search alpha, max atom move = 1 1.47907e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73669 | 0.73669 | 0.73669 | 0.0 | 85.91 Neigh | 0.023391 | 0.023391 | 0.023391 | 0.0 | 2.73 Comm | 0.024039 | 0.024039 | 0.024039 | 0.0 | 2.80 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.10 Other | | 0.07237 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 385238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385238 -389.25898 -389.25898 -162.86958 -176.76337 0.92023846 -312.7656 -389.25898 0 385300 -389.26104 -389.26104 2.7019659 -7.046248 12.301285 2.8508611 -389.26104 0 385400 -389.26113 -389.26113 -4.0337134 -2.0504859 -6.209645 -3.8410092 -389.26113 0 385500 -389.26113 -389.26113 -0.2866777 -0.23120207 -0.44113423 -0.18769682 -389.26113 0 385600 -389.26113 -389.26113 0.01698968 -0.44279207 0.49902605 -0.0052649376 -389.26113 0 385700 -389.26113 -389.26113 0.035427465 0.034606895 0.041786626 0.029888873 -389.26113 0 385800 -389.26113 -389.26113 0.00047723186 7.4011367e-05 0.00074491694 0.00061276728 -389.26113 0 385900 -389.26113 -389.26113 3.7601086e-06 2.8414097e-06 4.7522408e-06 3.6866754e-06 -389.26113 0 386000 -389.26113 -389.26113 1.6987287e-07 4.2387314e-07 1.8797183e-07 -1.0222637e-07 -389.26113 0 386082 -389.26113 -389.26113 -2.0022498e-08 -2.9793506e-09 -1.3428404e-08 -4.3659739e-08 -389.26113 0 Loop time of 0.856218 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.258984536 -389.261133286 -389.261133286 Force two-norm initial, final = 0.449524 5.56654e-11 Force max component initial, final = 0.377505 5.26994e-11 Final line search alpha, max atom move = 1 5.26994e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72987 | 0.72987 | 0.72987 | 0.0 | 85.24 Neigh | 0.028252 | 0.028252 | 0.028252 | 0.0 | 3.30 Comm | 0.024373 | 0.024373 | 0.024373 | 0.0 | 2.85 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.10 Other | | 0.0727 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 386082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386082 -389.30436 -389.30436 -149.81141 -145.38158 -0.2359586 -303.81668 -389.30436 0 386100 -389.3058 -389.3058 40.36533 -23.906003 159.27362 -14.271624 -389.3058 0 386200 -389.30608 -389.30608 -1.0002163 -1.605886 -7.130119 5.7353561 -389.30608 0 386300 -389.30609 -389.30609 -0.099064666 -0.21126719 -0.10425094 0.018324127 -389.30609 0 386400 -389.30609 -389.30609 0.17883049 0.17660725 0.18382974 0.17605449 -389.30609 0 386500 -389.30609 -389.30609 0.0016365649 0.028732175 -0.069971867 0.046149387 -389.30609 0 386600 -389.30609 -389.30609 -0.00032260629 -0.00043694301 -0.003331835 0.0028009592 -389.30609 0 386700 -389.30609 -389.30609 -2.0208298e-05 -2.0667622e-05 4.5069029e-05 -8.5026301e-05 -389.30609 0 386741 -389.30609 -389.30609 -3.2261137e-06 -7.0645001e-06 5.9370572e-06 -8.5508982e-06 -389.30609 0 Loop time of 0.660481 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 = -389.304363305 -389.306085227 -389.306085227 Force two-norm initial, final = 0.419957 1.76886e-08 Force max component initial, final = 0.36658 1.03181e-08 Final line search alpha, max atom move = 1 1.03181e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56157 | 0.56157 | 0.56157 | 0.0 | 85.02 Neigh | 0.023478 | 0.023478 | 0.023478 | 0.0 | 3.55 Comm | 0.01888 | 0.01888 | 0.01888 | 0.0 | 2.86 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.10 Other | | 0.05577 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 386741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386741 -389.34396 -389.34396 -126.27067 -108.34403 1.5377955 -272.00576 -389.34396 0 386800 -389.34507 -389.34507 -2.981037 -7.0032293 -1.3104474 -0.62943418 -389.34507 0 386900 -389.34511 -389.34511 -0.040864568 0.45344358 -0.13484865 -0.44118864 -389.34511 0 386974 -389.34511 -389.34511 0.027318988 0.016193195 0.033866343 0.031897426 -389.34511 0 Loop time of 0.254179 on 1 procs for 233 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 = -389.343961218 -389.345110069 -389.345110069 Force two-norm initial, final = 0.363173 8.2588e-05 Force max component initial, final = 0.328101 4.08362e-05 Final line search alpha, max atom move = 1 4.08362e-05 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20377 | 0.20377 | 0.20377 | 0.0 | 80.17 Neigh | 0.022174 | 0.022174 | 0.022174 | 0.0 | 8.72 Comm | 0.0078266 | 0.0078266 | 0.0078266 | 0.0 | 3.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.09 Other | | 0.02014 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 386974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386974 -389.37254 -389.37254 -96.629369 -74.56504 6.1474597 -221.47053 -389.37254 0 387000 -389.37305 -389.37305 4.9668873 16.094341 -5.0705751 3.8768958 -389.37305 0 387100 -389.37314 -389.37314 17.052421 15.303578 5.8265637 30.027122 -389.37314 0 387200 -389.37314 -389.37314 0.058052094 0.026466171 0.16793575 -0.020245642 -389.37314 0 387300 -389.37314 -389.37314 0.035607454 0.048709994 0.029559128 0.028553239 -389.37314 0 387400 -389.37314 -389.37314 0.014190932 0.013916394 0.0090923873 0.019564016 -389.37314 0 387500 -389.37314 -389.37314 0.00010759808 0.00028120993 9.6111396e-06 3.1973164e-05 -389.37314 0 387600 -389.37314 -389.37314 5.3110215e-09 6.524441e-07 -4.4486126e-07 -1.9164978e-07 -389.37314 0 387662 -389.37314 -389.37314 1.6114097e-08 3.4875737e-08 -3.792049e-09 1.7258603e-08 -389.37314 0 Loop time of 0.742178 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 = -389.372543308 -389.373139093 -389.373139093 Force two-norm initial, final = 0.287555 5.70243e-11 Force max component initial, final = 0.26708 4.20502e-11 Final line search alpha, max atom move = 1 4.20502e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62543 | 0.62543 | 0.62543 | 0.0 | 84.27 Neigh | 0.031328 | 0.031328 | 0.031328 | 0.0 | 4.22 Comm | 0.021409 | 0.021409 | 0.021409 | 0.0 | 2.88 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.09 Other | | 0.06316 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 387662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387662 -389.38575 -389.38575 -62.833146 -46.325383 13.779447 -155.9535 -389.38575 0 387700 -389.38592 -389.38592 4.506092 -9.8034553 21.677329 1.6444019 -389.38592 0 387800 -389.38594 -389.38594 1.8081203 2.2355433 2.6332739 0.55554355 -389.38594 0 387900 -389.38594 -389.38594 -0.012510814 -0.043754007 -0.0082720812 0.014493647 -389.38594 0 388000 -389.38594 -389.38594 -0.00025018007 -0.0001047339 -0.00031629994 -0.00032950637 -389.38594 0 388078 -389.38594 -389.38594 -2.1986131e-06 8.2159232e-06 -6.2668126e-06 -8.5449497e-06 -389.38594 0 Loop time of 0.414097 on 1 procs for 416 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 = -389.385747907 -389.385941936 -389.385941936 Force two-norm initial, final = 0.198468 1.74498e-08 Force max component initial, final = 0.188037 1.03037e-08 Final line search alpha, max atom move = 1 1.03037e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35459 | 0.35459 | 0.35459 | 0.0 | 85.63 Neigh | 0.012258 | 0.012258 | 0.012258 | 0.0 | 2.96 Comm | 0.011806 | 0.011806 | 0.011806 | 0.0 | 2.85 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.10 Other | | 0.03495 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 388078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388078 -389.38079 -389.38079 -24.976486 -23.017478 25.119333 -77.031314 -389.38079 0 388100 -389.38082 -389.38082 -3.9677867 -1.8306242 -16.732088 6.6593525 -389.38082 0 388200 -389.38083 -389.38083 -0.70072987 -1.3613703 0.28844104 -1.0292604 -389.38083 0 388300 -389.38083 -389.38083 -0.06077246 -0.063836485 -0.080016639 -0.038464258 -389.38083 0 388377 -389.38083 -389.38083 0.0045137686 -0.00043713475 -0.0017213016 0.015699742 -389.38083 0 Loop time of 0.290058 on 1 procs for 299 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 = -389.380786191 -389.38083127 -389.38083127 Force two-norm initial, final = 0.103472 1.99578e-05 Force max component initial, final = 0.0928684 1.89286e-05 Final line search alpha, max atom move = 1 1.89286e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24799 | 0.24799 | 0.24799 | 0.0 | 85.50 Neigh | 0.0087111 | 0.0087111 | 0.0087111 | 0.0 | 3.00 Comm | 0.0083966 | 0.0083966 | 0.0083966 | 0.0 | 2.89 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.09 Other | | 0.02463 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 388377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388377 -389.35678 -389.35678 18.771969 2.1435007 38.865984 15.306422 -389.35678 0 388400 -389.35701 -389.35701 -5.1259903 -4.2367503 -17.021057 5.8798361 -389.35701 0 388500 -389.35702 -389.35702 0.52763866 0.5351664 0.49235713 0.55539245 -389.35702 0 388600 -389.35702 -389.35702 0.057681708 -0.032745107 -0.061500045 0.26729027 -389.35702 0 388700 -389.35702 -389.35702 0.15171749 0.1650377 0.17870168 0.11141309 -389.35702 0 388800 -389.35702 -389.35702 -0.0051978235 -0.0044243653 -0.011966318 0.00079721286 -389.35702 0 388900 -389.35702 -389.35702 -4.752286e-08 -1.7152905e-05 7.9001652e-06 9.1101712e-06 -389.35702 0 389000 -389.35702 -389.35702 -2.7114155e-08 -1.9023251e-07 4.0649025e-07 -2.976002e-07 -389.35702 0 389100 -389.35702 -389.35702 -3.0468089e-09 -4.3333212e-10 -2.4003191e-09 -6.3067753e-09 -389.35702 0 389125 -389.35702 -389.35702 3.4420836e-09 4.5555953e-09 2.9302571e-09 2.8403985e-09 -389.35702 0 Loop time of 0.727276 on 1 procs for 748 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 = -389.35678225 -389.357015775 -389.357015775 Force two-norm initial, final = 0.0747331 9.85417e-12 Force max component initial, final = 0.0468548 5.49247e-12 Final line search alpha, max atom move = 1 5.49247e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63992 | 0.63992 | 0.63992 | 0.0 | 87.99 Neigh | 0.003108 | 0.003108 | 0.003108 | 0.0 | 0.43 Comm | 0.019751 | 0.019751 | 0.019751 | 0.0 | 2.72 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.10 Other | | 0.06359 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 389125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389125 -389.31506 -389.31506 68.863527 36.774928 53.180035 116.63562 -389.31506 0 389200 -389.31588 -389.31588 -1.1298576 2.1582906 -8.7810334 3.23317 -389.31588 0 389300 -389.31589 -389.31589 -0.36695818 -1.1415552 -0.19917843 0.23985909 -389.31589 0 389400 -389.31589 -389.31589 -0.39154911 -0.32031871 -0.47926227 -0.37506634 -389.31589 0 389500 -389.31589 -389.31589 -0.26630742 0.34300396 -0.67891852 -0.46300771 -389.31589 0 389600 -389.31589 -389.31589 -0.00026983975 -0.0016759746 -0.0074913636 0.0083578189 -389.31589 0 389700 -389.31589 -389.31589 0.00039476785 0.00060845228 0.0010214378 -0.00044558651 -389.31589 0 389800 -389.31589 -389.31589 0.00029623137 -0.0017539972 -0.0023747377 0.005017429 -389.31589 0 389900 -389.31589 -389.31589 -0.00092593053 -0.000945057 -0.00090435659 -0.00092837801 -389.31589 0 390000 -389.31589 -389.31589 1.2072457e-09 -1.1003994e-07 6.0477511e-08 5.3184169e-08 -389.31589 0 390100 -389.31589 -389.31589 -4.6237871e-09 -1.4501618e-08 2.9318602e-09 -2.3016029e-09 -389.31589 0 390106 -389.31589 -389.31589 -5.4407642e-09 -6.5018052e-09 -4.7314201e-09 -5.0890674e-09 -389.31589 0 Loop time of 0.92663 on 1 procs for 981 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.315063189 -389.315891983 -389.315891983 Force two-norm initial, final = 0.185637 1.5086e-11 Force max component initial, final = 0.140617 7.84025e-12 Final line search alpha, max atom move = 1 7.84025e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80184 | 0.80184 | 0.80184 | 0.0 | 86.53 Neigh | 0.02039 | 0.02039 | 0.02039 | 0.0 | 2.20 Comm | 0.025844 | 0.025844 | 0.025844 | 0.0 | 2.79 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.10 Other | | 0.07745 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390106 -389.25945 -389.25945 121.47658 78.966527 65.657659 219.80556 -389.25945 0 390200 -389.26129 -389.26129 0.098314354 -7.6200104 7.5416484 0.373305 -389.26129 0 390300 -389.26129 -389.26129 -0.12364375 -0.10926116 -0.21247077 -0.049199316 -389.26129 0 390400 -389.26129 -389.26129 -0.0036868137 -0.0046218372 -0.0089103877 0.0024717837 -389.26129 0 390500 -389.26129 -389.26129 0.0016810805 0.0014883874 0.0018768452 0.001678009 -389.26129 0 390600 -389.26129 -389.26129 -1.4278701e-07 -1.9320763e-07 -7.2794549e-08 -1.6235885e-07 -389.26129 0 390616 -389.26129 -389.26129 -5.021835e-08 -3.3401486e-09 -9.1057495e-08 -5.6257405e-08 -389.26129 0 Loop time of 0.49618 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25944867 -389.261290719 -389.261290719 Force two-norm initial, final = 0.319238 1.33626e-10 Force max component initial, final = 0.265038 1.09821e-10 Final line search alpha, max atom move = 1 1.09821e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42617 | 0.42617 | 0.42617 | 0.0 | 85.89 Neigh | 0.013865 | 0.013865 | 0.013865 | 0.0 | 2.79 Comm | 0.01406 | 0.01406 | 0.01406 | 0.0 | 2.83 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.10 Other | | 0.04147 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 390616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390616 -389.19602 -389.19602 172.23046 125.72227 74.051813 316.91728 -389.19602 0 390700 -389.19917 -389.19917 -2.3338332 -8.9521091 0.29442391 1.6561857 -389.19917 0 390800 -389.19921 -389.19921 -0.62364439 -0.23593017 -0.47452793 -1.1604751 -389.19921 0 390900 -389.19921 -389.19921 -0.65078623 -0.91855215 -0.41990492 -0.61390162 -389.19921 0 391000 -389.19921 -389.19921 -0.0034971362 0.36417092 -0.26808574 -0.10657658 -389.19921 0 391100 -389.19921 -389.19921 8.1099992e-05 0.0016071515 -0.00045150021 -0.00091235131 -389.19921 0 391200 -389.19921 -389.19921 -0.00068206508 -0.00057529819 -0.00085183865 -0.0006190584 -389.19921 0 391300 -389.19921 -389.19921 1.4463292e-07 1.1836028e-06 -1.1552319e-06 4.0552783e-07 -389.19921 0 391400 -389.19921 -389.19921 5.2915604e-08 5.3100625e-08 6.1750012e-08 4.3896175e-08 -389.19921 0 391420 -389.19921 -389.19921 5.5159949e-08 1.0991726e-07 3.2831274e-08 2.2731312e-08 -389.19921 0 Loop time of 0.788937 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.19601726 -389.199209237 -389.199209237 Force two-norm initial, final = 0.44909 1.41441e-10 Force max component initial, final = 0.382233 1.32629e-10 Final line search alpha, max atom move = 1 1.32629e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6711 | 0.6711 | 0.6711 | 0.0 | 85.06 Neigh | 0.028534 | 0.028534 | 0.028534 | 0.0 | 3.62 Comm | 0.022447 | 0.022447 | 0.022447 | 0.0 | 2.85 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.10 Other | | 0.06592 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 64 Dangerous builds = 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 : 391420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391420 -389.13231 -389.13231 217.78679 176.29409 77.096749 399.96954 -389.13231 0 391500 -389.13689 -389.13689 -21.645444 0.85990145 -19.982698 -45.813536 -389.13689 0 391600 -389.13698 -389.13698 0.14026244 0.4118729 -1.2898297 1.2987441 -389.13698 0 391700 -389.13699 -389.13699 0.54353624 0.57133228 0.64012631 0.41915014 -389.13699 0 391800 -389.13699 -389.13699 -0.03749628 -0.02054867 -0.016622357 -0.075317812 -389.13699 0 391900 -389.13699 -389.13699 -0.026500496 -0.17113517 0.078439819 0.013193862 -389.13699 0 391997 -389.13699 -389.13699 0.070877907 0.10566065 0.020583714 0.086389359 -389.13699 0 Loop time of 0.567202 on 1 procs for 577 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 = -389.132309737 -389.13698635 -389.13698635 Force two-norm initial, final = 0.564037 0.000171217 Force max component initial, final = 0.482591 0.000127554 Final line search alpha, max atom move = 1 0.000127554 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47721 | 0.47721 | 0.47721 | 0.0 | 84.13 Neigh | 0.026416 | 0.026416 | 0.026416 | 0.0 | 4.66 Comm | 0.016525 | 0.016525 | 0.016525 | 0.0 | 2.91 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.10 Other | | 0.04638 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 391997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391997 -389.07597 -389.07597 253.85748 226.98052 74.346659 460.24527 -389.07597 0 392000 -389.07635 -389.07635 409.80456 396.09188 393.96033 439.36146 -389.07635 0 392100 -389.08187 -389.08187 2.3099465 1.0639006 0.78724029 5.0786985 -389.08187 0 392200 -389.0819 -389.0819 -0.10749894 -0.026982066 -0.16773836 -0.12777641 -389.0819 0 392300 -389.0819 -389.0819 0.43675862 0.79465208 0.29472402 0.22089975 -389.0819 0 392400 -389.0819 -389.0819 -0.0019561322 -0.0012953127 0.002017988 -0.006591072 -389.0819 0 392500 -389.0819 -389.0819 0.0066837624 0.0056718523 0.0070250432 0.0073543918 -389.0819 0 392600 -389.0819 -389.0819 -4.6048611e-06 -4.2216408e-06 9.8941214e-06 -1.9487064e-05 -389.0819 0 392700 -389.0819 -389.0819 -2.6111453e-07 -3.3262757e-07 -2.079348e-07 -2.427812e-07 -389.0819 0 392800 -389.0819 -389.0819 -4.2414216e-08 -2.7073192e-08 -4.7052691e-08 -5.3116766e-08 -389.0819 0 392900 -389.0819 -389.0819 1.4712215e-09 1.262473e-09 7.5959061e-10 2.3916008e-09 -389.0819 0 392920 -389.0819 -389.0819 3.9155165e-10 3.1746034e-10 5.4381057e-09 -4.5809111e-09 -389.0819 0 Loop time of 0.941335 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.075968024 -389.081902173 -389.081902173 Force two-norm initial, final = 0.652925 9.06468e-12 Force max component initial, final = 0.555609 6.57e-12 Final line search alpha, max atom move = 1 6.57e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80017 | 0.80017 | 0.80017 | 0.0 | 85.00 Neigh | 0.03261 | 0.03261 | 0.03261 | 0.0 | 3.46 Comm | 0.027031 | 0.027031 | 0.027031 | 0.0 | 2.87 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.10 Other | | 0.08037 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 392920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392920 -389.03298 -389.03298 273.65281 267.19057 65.847222 487.92064 -389.03298 0 393000 -389.03919 -389.03919 9.114218 14.086765 6.5946366 6.6612519 -389.03919 0 393100 -389.03944 -389.03944 -7.5789159 -6.5761431 -9.1544951 -7.0061094 -389.03944 0 393200 -389.03944 -389.03944 0.094948558 0.36016013 -1.4619109 1.3865965 -389.03944 0 393300 -389.03944 -389.03944 0.0010360855 0.010474689 0.0016691404 -0.0090355726 -389.03944 0 393400 -389.03944 -389.03944 3.0942091e-07 -1.742215e-06 -2.4683223e-06 5.1388001e-06 -389.03944 0 393500 -389.03944 -389.03944 1.4540711e-08 -1.9048279e-08 2.8736609e-08 3.3933801e-08 -389.03944 0 393545 -389.03944 -389.03944 1.6748135e-08 1.3133176e-08 1.6914713e-08 2.0196516e-08 -389.03944 0 Loop time of 0.660521 on 1 procs for 625 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 = -389.032981698 -389.039438786 -389.039438786 Force two-norm initial, final = 0.700421 4.19683e-11 Force max component initial, final = 0.5894 2.43956e-11 Final line search alpha, max atom move = 1 2.43956e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54911 | 0.54911 | 0.54911 | 0.0 | 83.13 Neigh | 0.03649 | 0.03649 | 0.03649 | 0.0 | 5.52 Comm | 0.019277 | 0.019277 | 0.019277 | 0.0 | 2.92 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.10 Other | | 0.05489 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393545 -389.00588 -389.00588 271.6078 286.11518 52.991105 475.71712 -389.00588 0 393600 -389.01136 -389.01136 -64.004532 -26.252889 -120.77881 -44.9819 -389.01136 0 393700 -389.01175 -389.01175 -1.4567148 -0.47646029 -1.2091849 -2.6844991 -389.01175 0 393800 -389.01175 -389.01175 -0.91562391 -1.4402928 -0.57882562 -0.72775328 -389.01175 0 393900 -389.01175 -389.01175 -0.63206427 -0.56736576 -0.43917849 -0.88964855 -389.01175 0 394000 -389.01176 -389.01176 -0.11073367 -0.025026071 -0.26086254 -0.046312397 -389.01176 0 394100 -389.01176 -389.01176 -0.012655281 -0.028366509 0.0042612751 -0.013860608 -389.01176 0 394200 -389.01176 -389.01176 -0.02188589 -0.044078049 0.024142775 -0.045722396 -389.01176 0 394300 -389.01176 -389.01176 -4.1863882e-05 -3.3599307e-05 -3.1780264e-05 -6.0212073e-05 -389.01176 0 394400 -389.01176 -389.01176 -1.3005858e-08 1.9230256e-07 -2.0256421e-08 -2.1106371e-07 -389.01176 0 394500 -389.01176 -389.01176 7.4951407e-10 -2.2489753e-09 -1.6708434e-09 6.1683609e-09 -389.01176 0 394517 -389.01176 -389.01176 4.9806867e-09 1.103792e-08 9.8057215e-09 -5.9015818e-09 -389.01176 0 Loop time of 0.947221 on 1 procs for 972 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 = -389.005876996 -389.011755499 -389.011755499 Force two-norm initial, final = 0.693453 2.04236e-11 Force max component initial, final = 0.575075 1.33504e-11 Final line search alpha, max atom move = 1 1.33504e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81511 | 0.81511 | 0.81511 | 0.0 | 86.05 Neigh | 0.022722 | 0.022722 | 0.022722 | 0.0 | 2.40 Comm | 0.027135 | 0.027135 | 0.027135 | 0.0 | 2.86 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.11 Other | | 0.08101 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394517 -388.993 -388.993 245.40769 275.96671 37.937157 422.31921 -388.993 0 394600 -388.99727 -388.99727 0.38042799 -31.195761 3.5322452 28.804799 -388.99727 0 394700 -388.99733 -388.99733 -1.9222814 0.74113899 -3.9081673 -2.5998159 -388.99733 0 394800 -388.99733 -388.99733 -4.6932732 -7.0825912 -6.7897264 -0.20750187 -388.99733 0 394900 -388.99734 -388.99734 -0.3821272 0.11507053 -0.8151142 -0.44633794 -388.99734 0 395000 -388.99735 -388.99735 0.62871609 0.46468509 0.50478945 0.91667372 -388.99735 0 395100 -388.99735 -388.99735 -0.034054632 -0.094529798 -0.15104118 0.14340708 -388.99735 0 395200 -388.99735 -388.99735 0.16018514 0.30043193 0.31659337 -0.13646987 -388.99735 0 395300 -388.99735 -388.99735 0.00068840488 8.0080725e-05 0.00082442726 0.0011607067 -388.99735 0 395400 -388.99735 -388.99735 5.4240919e-07 -6.887214e-06 2.7914823e-05 -1.9400381e-05 -388.99735 0 395500 -388.99735 -388.99735 -7.8181338e-07 -1.3390104e-06 -8.4816641e-07 -1.5826335e-07 -388.99735 0 395600 -388.99735 -388.99735 4.0793112e-09 9.3861135e-09 5.2359365e-09 -2.3841164e-09 -388.99735 0 Loop time of 1.09612 on 1 procs for 1083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993000629 -388.997346401 -388.997346401 Force two-norm initial, final = 0.626461 1.69775e-11 Force max component initial, final = 0.510895 1.13596e-11 Final line search alpha, max atom move = 1 1.13596e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91753 | 0.91753 | 0.91753 | 0.0 | 83.71 Neigh | 0.054953 | 0.054953 | 0.054953 | 0.0 | 5.01 Comm | 0.031981 | 0.031981 | 0.031981 | 0.0 | 2.92 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.10 Other | | 0.09038 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395600 -388.98978 -388.98978 197.60698 235.65751 22.657354 334.50607 -388.98978 0 395700 -388.99223 -388.99223 26.471689 28.106529 25.941804 25.366734 -388.99223 0 395800 -388.9923 -388.9923 -1.1270285 -2.0902392 -0.18693373 -1.1039125 -388.9923 0 395900 -388.9923 -388.9923 -0.45366891 -0.37109343 -0.81048898 -0.1794243 -388.9923 0 396000 -388.9923 -388.9923 0.27327869 0.090433163 0.25230994 0.47709297 -388.9923 0 396100 -388.9923 -388.9923 0.00077948397 -0.0022920624 0.0023819389 0.0022485755 -388.9923 0 396200 -388.9923 -388.9923 -2.1208913e-05 -7.9033484e-05 -3.6634203e-05 5.2040947e-05 -388.9923 0 396300 -388.9923 -388.9923 -2.7159449e-06 -3.0441009e-06 -3.5530216e-06 -1.5507124e-06 -388.9923 0 396400 -388.9923 -388.9923 -2.1025323e-08 1.7780963e-08 2.4702352e-08 -1.0555928e-07 -388.9923 0 396467 -388.9923 -388.9923 1.640185e-09 3.7730279e-09 -3.7104559e-09 4.8579832e-09 -388.9923 0 Loop time of 0.855083 on 1 procs for 867 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 = -388.989784617 -388.992298003 -388.992298003 Force two-norm initial, final = 0.505799 1.67418e-11 Force max component initial, final = 0.404922 5.88053e-12 Final line search alpha, max atom move = 1 5.88053e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74432 | 0.74432 | 0.74432 | 0.0 | 87.05 Neigh | 0.012343 | 0.012343 | 0.012343 | 0.0 | 1.44 Comm | 0.023731 | 0.023731 | 0.023731 | 0.0 | 2.78 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.10 Other | | 0.07369 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 396467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396467 -388.99125 -388.99125 136.56578 172.68215 8.7329889 228.28221 -388.99125 0 396500 -388.99219 -388.99219 23.574751 -8.0842163 65.64057 13.167898 -388.99219 0 396600 -388.9923 -388.9923 1.1470004 1.160067 1.1219703 1.158964 -388.9923 0 396700 -388.9923 -388.9923 0.050156766 0.051127859 0.050245616 0.049096822 -388.9923 0 396800 -388.9923 -388.9923 0.00044134851 0.004554399 -0.00097161004 -0.0022587434 -388.9923 0 396864 -388.9923 -388.9923 0.005221805 0.0054071297 0.0048047129 0.0054535722 -388.9923 0 Loop time of 0.40684 on 1 procs for 397 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 = -388.991250205 -388.992303228 -388.992303228 Force two-norm initial, final = 0.352316 1.09886e-05 Force max component initial, final = 0.276471 6.60476e-06 Final line search alpha, max atom move = 1 6.60476e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33642 | 0.33642 | 0.33642 | 0.0 | 82.69 Neigh | 0.024605 | 0.024605 | 0.024605 | 0.0 | 6.05 Comm | 0.012047 | 0.012047 | 0.012047 | 0.0 | 2.96 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.09 Other | | 0.03333 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 396864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396864 -388.99394 -388.99394 69.570679 95.980059 -3.6300867 116.36207 -388.99394 0 396900 -388.99411 -388.99411 4.1266908 -2.8090986 20.514969 -5.3257975 -388.99411 0 397000 -388.99415 -388.99415 -0.49368454 -1.9018952 -0.38903119 0.80987275 -388.99415 0 397100 -388.99415 -388.99415 -0.1138004 0.10979398 -0.46451797 0.013322808 -388.99415 0 397200 -388.99415 -388.99415 -0.029580204 -0.040484352 -0.018531806 -0.029724455 -388.99415 0 397300 -388.99415 -388.99415 -0.0035044966 -0.00030112347 -0.0050144099 -0.0051979564 -388.99415 0 397400 -388.99415 -388.99415 -0.00030983263 -0.00034183167 -0.00030257602 -0.00028509021 -388.99415 0 397500 -388.99415 -388.99415 -5.1405021e-05 -4.3479956e-05 -6.470387e-05 -4.6031235e-05 -388.99415 0 397600 -388.99415 -388.99415 -1.0130449e-07 -1.4348149e-07 -3.2919799e-08 -1.2751219e-07 -388.99415 0 397673 -388.99415 -388.99415 6.0498891e-08 7.694881e-08 4.156467e-08 6.2983193e-08 -388.99415 0 Loop time of 0.769715 on 1 procs for 809 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 = -388.993935388 -388.994153025 -388.994153025 Force two-norm initial, final = 0.184629 1.32518e-10 Force max component initial, final = 0.14097 9.32281e-11 Final line search alpha, max atom move = 1 9.32281e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66523 | 0.66523 | 0.66523 | 0.0 | 86.43 Neigh | 0.017506 | 0.017506 | 0.017506 | 0.0 | 2.27 Comm | 0.021427 | 0.021427 | 0.021427 | 0.0 | 2.78 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.09 Other | | 0.06467 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 397673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397673 -388.99622 -388.99622 -0.12522228 11.945512 -14.83344 2.5122606 -388.99622 0 397700 -388.99623 -388.99623 -0.85293044 -1.816556 0.88098796 -1.6232233 -388.99623 0 397800 -388.99623 -388.99623 -0.022388809 0.021908839 -0.031119425 -0.05795584 -388.99623 0 397900 -388.99623 -388.99623 -0.031461736 -0.018621381 -0.021276317 -0.05448751 -388.99623 0 398000 -388.99623 -388.99623 -0.00077850357 -0.00065372719 0.00053834305 -0.0022201266 -388.99623 0 398100 -388.99623 -388.99623 7.8220393e-07 1.0089996e-06 9.6800859e-07 3.6960357e-07 -388.99623 0 398200 -388.99623 -388.99623 1.2901658e-07 1.3306722e-07 1.5733318e-07 9.6649329e-08 -388.99623 0 398240 -388.99623 -388.99623 1.0983051e-08 2.1536364e-08 -6.1720802e-08 7.3133592e-08 -388.99623 0 Loop time of 0.563607 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996215896 -388.9962275 -388.9962275 Force two-norm initial, final = 0.0253911 1.23518e-10 Force max component initial, final = 0.0179731 8.86127e-11 Final line search alpha, max atom move = 1 8.86127e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49478 | 0.49478 | 0.49478 | 0.0 | 87.79 Neigh | 0.002229 | 0.002229 | 0.002229 | 0.0 | 0.40 Comm | 0.015413 | 0.015413 | 0.015413 | 0.0 | 2.73 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.10 Other | | 0.0505 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398240 -388.99816 -388.99816 -69.207313 -72.695797 -25.241169 -109.68497 -388.99816 0 398300 -388.99854 -388.99854 26.261765 22.799136 21.059095 34.927064 -388.99854 0 398400 -388.99856 -388.99856 -1.1976895 -1.1093045 -1.1595921 -1.3241718 -388.99856 0 398500 -388.99856 -388.99856 0.03437021 -0.041647434 0.064446347 0.080311716 -388.99856 0 398600 -388.99856 -388.99856 0.030955766 0.043739315 0.035859728 0.013268257 -388.99856 0 398700 -388.99856 -388.99856 6.6130441e-05 6.8346395e-05 5.9343159e-05 7.0701768e-05 -388.99856 0 398787 -388.99856 -388.99856 -1.0396178e-06 -1.1269205e-06 -1.0249394e-06 -9.6699342e-07 -388.99856 0 Loop time of 0.529311 on 1 procs for 547 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 = -388.998162647 -388.998563321 -388.998563321 Force two-norm initial, final = 0.168128 3.03342e-09 Force max component initial, final = 0.132899 1.36525e-09 Final line search alpha, max atom move = 1 1.36525e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44521 | 0.44521 | 0.44521 | 0.0 | 84.11 Neigh | 0.023761 | 0.023761 | 0.023761 | 0.0 | 4.49 Comm | 0.015513 | 0.015513 | 0.015513 | 0.0 | 2.93 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.10 Other | | 0.04423 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 398787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398787 -389.00153 -389.00153 -133.76218 -149.78304 -34.879105 -216.62439 -389.00153 0 398800 -389.00254 -389.00254 64.11331 51.907521 75.017522 65.414888 -389.00254 0 398900 -389.00287 -389.00287 -4.9649995 -4.0627883 -6.5669137 -4.2652966 -389.00287 0 399000 -389.00287 -389.00287 -1.1340442 -1.415962 -0.89599167 -1.0901789 -389.00287 0 399100 -389.00288 -389.00288 -1.7998003 -1.7725307 -2.1780997 -1.4487704 -389.00288 0 399200 -389.00288 -389.00288 0.067069719 -0.035170724 0.0015522219 0.23482766 -389.00288 0 399300 -389.00288 -389.00288 -0.076453678 -0.21374558 -0.051739562 0.036124103 -389.00288 0 399400 -389.00288 -389.00288 -0.00060253737 0.0084582621 0.006675511 -0.016941385 -389.00288 0 399438 -389.00288 -389.00288 0.0073064141 0.021342686 -0.010436159 0.011012715 -389.00288 0 Loop time of 0.637801 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001531587 -389.002876702 -389.002876702 Force two-norm initial, final = 0.330887 3.50386e-05 Force max component initial, final = 0.262427 2.58495e-05 Final line search alpha, max atom move = 1 2.58495e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53867 | 0.53867 | 0.53867 | 0.0 | 84.46 Neigh | 0.02633 | 0.02633 | 0.02633 | 0.0 | 4.13 Comm | 0.0186 | 0.0186 | 0.0186 | 0.0 | 2.92 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.09 Other | | 0.05347 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 399438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399438 -389.00958 -389.00958 -192.65979 -215.03581 -44.885905 -318.05764 -389.00958 0 399500 -389.01223 -389.01223 -57.190825 -45.798275 -31.948915 -93.825287 -389.01223 0 399600 -389.01236 -389.01236 -0.69942366 -0.55336919 -0.4531431 -1.0917587 -389.01236 0 399700 -389.01237 -389.01237 -0.93353679 -0.87439104 -0.45000882 -1.4762105 -389.01237 0 399800 -389.01237 -389.01237 1.4665063 1.7019733 1.1555736 1.5419721 -389.01237 0 399900 -389.01237 -389.01237 0.13153841 0.20943287 0.11167938 0.073502977 -389.01237 0 400000 -389.01237 -389.01237 0.218717 0.25207018 0.15095626 0.25312455 -389.01237 0 400100 -389.01237 -389.01237 0.025133325 0.028254258 -0.04101469 0.088160407 -389.01237 0 400200 -389.01237 -389.01237 -0.026117697 -0.031186881 -0.02162002 -0.02554619 -389.01237 0 400300 -389.01237 -389.01237 4.5531875e-06 1.3159182e-05 -0.00011548761 0.00011598799 -389.01237 0 400400 -389.01237 -389.01237 7.1255348e-08 2.028518e-07 5.8755572e-08 -4.7841333e-08 -389.01237 0 400500 -389.01237 -389.01237 -2.8422709e-08 -3.8189954e-08 -3.6115044e-08 -1.0963129e-08 -389.01237 0 400560 -389.01237 -389.01237 1.9299416e-09 1.5843831e-09 2.1743335e-09 2.0311083e-09 -389.01237 0 Loop time of 1.09681 on 1 procs for 1122 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 = -389.009576852 -389.012366442 -389.012366442 Force two-norm initial, final = 0.480666 6.40271e-12 Force max component initial, final = 0.385181 2.6316e-12 Final line search alpha, max atom move = 1 2.6316e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94351 | 0.94351 | 0.94351 | 0.0 | 86.02 Neigh | 0.02448 | 0.02448 | 0.02448 | 0.0 | 2.23 Comm | 0.031514 | 0.031514 | 0.031514 | 0.0 | 2.87 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.10 Other | | 0.09601 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 400560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400560 -389.02656 -389.02656 -243.72274 -263.64579 -56.103527 -411.41889 -389.02656 0 400600 -389.03067 -389.03067 2.5242707 -0.4470354 7.204154 0.81569333 -389.03067 0 400700 -389.0311 -389.0311 -8.2392312 -7.9123603 -11.111282 -5.6940511 -389.0311 0 400800 -389.0311 -389.0311 -1.1360292 -0.67098404 -1.6436279 -1.0934758 -389.0311 0 400900 -389.03111 -389.03111 -0.82638517 -1.0596075 -0.80598581 -0.61356217 -389.03111 0 401000 -389.03111 -389.03111 -0.0049250599 -0.00036103657 -0.03407402 0.019659877 -389.03111 0 401100 -389.03111 -389.03111 0.00018074268 -0.0023174679 -0.00092994768 0.0037896436 -389.03111 0 401200 -389.03111 -389.03111 1.7307121e-07 2.8839749e-06 3.242488e-06 -5.6072492e-06 -389.03111 0 401300 -389.03111 -389.03111 4.9121693e-09 1.4330565e-08 4.8395037e-09 -4.4335606e-09 -389.03111 0 401400 -389.03111 -389.03111 -3.0391659e-09 -2.7959127e-08 3.508371e-08 -1.624208e-08 -389.03111 0 401433 -389.03111 -389.03111 1.2735619e-08 9.4122984e-09 1.6092553e-08 1.2702006e-08 -389.03111 0 Loop time of 0.844788 on 1 procs for 873 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 = -389.026559659 -389.031107244 -389.031107244 Force two-norm initial, final = 0.611467 2.75558e-11 Force max component initial, final = 0.498008 1.94643e-11 Final line search alpha, max atom move = 1 1.94643e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71212 | 0.71212 | 0.71212 | 0.0 | 84.30 Neigh | 0.036055 | 0.036055 | 0.036055 | 0.0 | 4.27 Comm | 0.024649 | 0.024649 | 0.024649 | 0.0 | 2.92 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.10 Other | | 0.07099 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 401433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401433 -389.05667 -389.05667 -282.79714 -289.71837 -68.459856 -490.21318 -389.05667 0 401500 -389.06258 -389.06258 28.326848 33.488534 39.241158 12.25085 -389.06258 0 401600 -389.06284 -389.06284 -0.93580633 -0.67659164 -1.8029042 -0.32792315 -389.06284 0 401700 -389.06284 -389.06284 -0.10441704 -0.082755006 -0.23507726 0.004581166 -389.06284 0 401800 -389.06284 -389.06284 -0.0090149171 -0.0093061578 -0.0092648264 -0.0084737671 -389.06284 0 401900 -389.06284 -389.06284 -0.0003244092 -0.00032565598 -0.00039211838 -0.00025545325 -389.06284 0 402000 -389.06284 -389.06284 -3.334978e-08 -2.2025171e-07 9.2565258e-08 2.763711e-08 -389.06284 0 402074 -389.06284 -389.06284 -6.5261394e-10 -1.6589023e-09 1.2958705e-09 -1.5948101e-09 -389.06284 0 Loop time of 0.642656 on 1 procs for 641 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 = -389.056666765 -389.062843934 -389.062843934 Force two-norm initial, final = 0.713161 5.87381e-12 Force max component initial, final = 0.593024 2.00575e-12 Final line search alpha, max atom move = 1 2.00575e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52502 | 0.52502 | 0.52502 | 0.0 | 81.70 Neigh | 0.045436 | 0.045436 | 0.045436 | 0.0 | 7.07 Comm | 0.019519 | 0.019519 | 0.019519 | 0.0 | 3.04 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.09 Other | | 0.05196 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 108 Dangerous builds = 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 : 402074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402074 -389.10219 -389.10219 -303.39709 -288.26004 -79.306806 -542.62443 -389.10219 0 402100 -389.10823 -389.10823 42.563958 21.204587 18.727771 87.759516 -389.10823 0 402200 -389.10921 -389.10921 0.23545346 0.36017072 0.53587692 -0.18968726 -389.10921 0 402300 -389.10923 -389.10923 0.54681075 -0.070030765 0.082779066 1.627684 -389.10923 0 402400 -389.10923 -389.10923 -0.018031206 -0.0058440229 -0.018804263 -0.029445331 -389.10923 0 402500 -389.10923 -389.10923 0.00055588781 0.00055649182 0.00062673073 0.00048444089 -389.10923 0 402600 -389.10923 -389.10923 3.2276158e-06 -7.7105601e-06 3.5324084e-06 1.3860999e-05 -389.10923 0 402700 -389.10923 -389.10923 -1.1725163e-08 2.3168175e-08 -8.3669664e-08 2.5326e-08 -389.10923 0 402800 -389.10923 -389.10923 -1.3601942e-09 1.3513655e-08 1.6033717e-09 -1.9197609e-08 -389.10923 0 402871 -389.10923 -389.10923 -3.1310882e-08 -4.2905737e-08 -2.2725815e-08 -2.8301095e-08 -389.10923 0 Loop time of 0.808479 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.102193581 -389.10923004 -389.10923004 Force two-norm initial, final = 0.770724 6.81192e-11 Force max component initial, final = 0.655964 5.18363e-11 Final line search alpha, max atom move = 1 5.18363e-11 Iterations, force evaluations = 797 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68053 | 0.68053 | 0.68053 | 0.0 | 84.17 Neigh | 0.034309 | 0.034309 | 0.034309 | 0.0 | 4.24 Comm | 0.023687 | 0.023687 | 0.023687 | 0.0 | 2.93 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.10 Other | | 0.06897 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 82 Dangerous builds = 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 : 402871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402871 -389.16163 -389.16163 -301.63893 -260.41734 -85.374092 -559.12537 -389.16163 0 402900 -389.16724 -389.16724 -39.615718 -121.44384 74.260086 -71.663402 -389.16724 0 403000 -389.1684 -389.1684 -10.36551 -8.3911795 -9.4890169 -13.216332 -389.1684 0 403100 -389.16841 -389.16841 0.72191388 0.85698384 0.75484538 0.55391242 -389.16841 0 403200 -389.16841 -389.16841 0.36825749 0.055906545 1.0234484 0.025417529 -389.16841 0 403300 -389.16841 -389.16841 -0.044189849 -0.31346809 0.033623909 0.14727464 -389.16841 0 403400 -389.16841 -389.16841 -0.010603224 -0.014717969 0.024865359 -0.041957063 -389.16841 0 403500 -389.16841 -389.16841 -0.01745617 0.011902071 -0.019336289 -0.044934291 -389.16841 0 403600 -389.16841 -389.16841 0.00096989092 0.013035547 -0.011232288 0.0011064144 -389.16841 0 403700 -389.16841 -389.16841 0.0026121332 -0.0010623507 0.0072674796 0.0016312707 -389.16841 0 403800 -389.16841 -389.16841 -2.0710715e-06 0.00015610465 -1.5841416e-05 -0.00014647644 -389.16841 0 403900 -389.16841 -389.16841 -8.6750087e-08 -4.0611788e-08 -6.4464277e-08 -1.5517419e-07 -389.16841 0 403997 -389.16841 -389.16841 1.8395813e-08 2.152582e-09 1.2159049e-08 4.0875807e-08 -389.16841 0 Loop time of 1.07117 on 1 procs for 1126 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 = -389.161627441 -389.168408203 -389.168408203 Force two-norm initial, final = 0.77494 5.25358e-11 Force max component initial, final = 0.675417 4.93817e-11 Final line search alpha, max atom move = 1 4.93817e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92341 | 0.92341 | 0.92341 | 0.0 | 86.21 Neigh | 0.02449 | 0.02449 | 0.02449 | 0.0 | 2.29 Comm | 0.030409 | 0.030409 | 0.030409 | 0.0 | 2.84 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.10 Other | | 0.0916 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 403997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403997 -389.22946 -389.22946 -280.16366 -215.58693 -85.306285 -539.59776 -389.22946 0 404000 -389.22985 -389.22985 336.12281 294.25609 172.74365 541.3687 -389.22985 0 404100 -389.23497 -389.23497 -1.554515 10.083128 -11.565201 -3.1814712 -389.23497 0 404200 -389.23506 -389.23506 -9.1772305 -5.9720619 -9.9502178 -11.609412 -389.23506 0 404300 -389.23508 -389.23508 -4.1822406 -2.6929715 -3.7505488 -6.1032013 -389.23508 0 404400 -389.2351 -389.2351 -0.27342778 2.4766021 -1.4814628 -1.8154227 -389.2351 0 404500 -389.2351 -389.2351 0.12590785 -0.3979885 0.67682757 0.098884487 -389.2351 0 404600 -389.2351 -389.2351 0.21037643 0.10294273 0.30154367 0.2266429 -389.2351 0 404700 -389.2351 -389.2351 0.00085968538 -0.0047960374 0.0050244471 0.0023506465 -389.2351 0 404800 -389.2351 -389.2351 4.6583539e-05 0.00042440708 -0.00072476603 0.00044010957 -389.2351 0 404900 -389.2351 -389.2351 -1.8575644e-07 -3.174362e-06 -1.5756292e-06 4.1927219e-06 -389.2351 0 405000 -389.2351 -389.2351 -1.9807241e-08 -1.9294314e-08 -2.7417778e-08 -1.2709632e-08 -389.2351 0 405028 -389.2351 -389.2351 5.962983e-09 3.2833349e-09 9.666106e-09 4.939508e-09 -389.2351 0 Loop time of 0.999626 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.229464399 -389.235102438 -389.235102438 Force two-norm initial, final = 0.730764 1.57976e-11 Force max component initial, final = 0.651381 1.16604e-11 Final line search alpha, max atom move = 1 1.16604e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83762 | 0.83762 | 0.83762 | 0.0 | 83.79 Neigh | 0.047676 | 0.047676 | 0.047676 | 0.0 | 4.77 Comm | 0.029361 | 0.029361 | 0.029361 | 0.0 | 2.94 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.10 Other | | 0.08377 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 107 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405028 -389.29789 -389.29789 -244.05662 -164.18236 -78.571377 -489.41613 -389.29789 0 405100 -389.30179 -389.30179 -10.236639 -7.0907379 -7.7048571 -15.914322 -389.30179 0 405200 -389.3019 -389.3019 -5.304931 -5.6718142 -7.1864285 -3.0565505 -389.3019 0 405300 -389.30194 -389.30194 -6.9642929 -12.482655 -2.9550672 -5.4551569 -389.30194 0 405400 -389.30197 -389.30197 -1.6922765 -0.13492534 -3.4473897 -1.4945145 -389.30197 0 405500 -389.30198 -389.30198 -1.2938392 -1.9552922 -0.81842943 -1.1077959 -389.30198 0 405600 -389.30198 -389.30198 -0.16636552 -0.10948318 -0.0037480211 -0.38586535 -389.30198 0 405700 -389.30198 -389.30198 -0.0056584472 0.0016802059 -0.004004042 -0.014651506 -389.30198 0 405800 -389.30198 -389.30198 -0.0070303361 -0.0067644113 -0.0064849557 -0.0078416411 -389.30198 0 405897 -389.30198 -389.30198 -2.8609552e-05 -3.4379479e-05 -3.1520651e-05 -1.9928526e-05 -389.30198 0 Loop time of 0.894836 on 1 procs for 869 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 = -389.297888699 -389.301984984 -389.301984984 Force two-norm initial, final = 0.648896 1.39158e-07 Force max component initial, final = 0.590455 4.14541e-08 Final line search alpha, max atom move = 1 4.14541e-08 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71964 | 0.71964 | 0.71964 | 0.0 | 80.42 Neigh | 0.073684 | 0.073684 | 0.073684 | 0.0 | 8.23 Comm | 0.027746 | 0.027746 | 0.027746 | 0.0 | 3.10 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.11 Other | | 0.07266 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 174 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405897 -389.35886 -389.35886 -199.41236 -115.61276 -65.854784 -416.76952 -389.35886 0 405900 -389.35905 -389.35905 196.97289 145.02989 111.9598 333.92897 -389.35905 0 406000 -389.36143 -389.36143 -47.746959 -41.116554 -27.433845 -74.690476 -389.36143 0 406100 -389.36145 -389.36145 2.0565778 3.9818315 1.0303389 1.1575631 -389.36145 0 406200 -389.36145 -389.36145 1.8922461 2.1847718 2.9019725 0.58999405 -389.36145 0 406300 -389.36145 -389.36145 0.14724077 0.16435386 0.32288241 -0.045513959 -389.36145 0 406400 -389.36145 -389.36145 0.11087469 0.15903604 -0.010902338 0.18449037 -389.36145 0 406500 -389.36145 -389.36145 0.093079603 0.024157025 0.11704586 0.13803592 -389.36145 0 406600 -389.36145 -389.36145 0.0038898204 -0.0019887461 -0.034149466 0.047807674 -389.36145 0 406700 -389.36145 -389.36145 4.1977068e-05 3.8689e-05 4.0544794e-05 4.6697412e-05 -389.36145 0 406711 -389.36145 -389.36145 5.5116859e-06 -2.6316499e-06 1.2906129e-06 1.7876095e-05 -389.36145 0 Loop time of 0.828472 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358859806 -389.36144727 -389.36144727 Force two-norm initial, final = 0.542124 3.32773e-08 Force max component initial, final = 0.50257 2.15596e-08 Final line search alpha, max atom move = 1 2.15596e-08 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68895 | 0.68895 | 0.68895 | 0.0 | 83.16 Neigh | 0.043574 | 0.043574 | 0.043574 | 0.0 | 5.26 Comm | 0.024726 | 0.024726 | 0.024726 | 0.0 | 2.98 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.03 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.09 Other | | 0.07022 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 406711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406711 -389.40567 -389.40567 -152.50292 -78.23801 -49.059508 -330.21125 -389.40567 0 406800 -389.40702 -389.40702 13.505814 12.319013 19.531768 8.6666602 -389.40702 0 406900 -389.40704 -389.40704 0.21897716 -0.34443955 0.41210491 0.58926614 -389.40704 0 407000 -389.40704 -389.40704 -0.0025816906 -0.0032963329 -0.0045760279 0.00012728908 -389.40704 0 407100 -389.40704 -389.40704 -2.4533332e-06 2.4561948e-07 -4.7596405e-06 -2.8459784e-06 -389.40704 0 407200 -389.40704 -389.40704 1.2203664e-08 1.1873094e-08 1.2461415e-08 1.2276485e-08 -389.40704 0 407244 -389.40704 -389.40704 -7.9395822e-09 -7.2892213e-09 -6.7030479e-09 -9.8264773e-09 -389.40704 0 Loop time of 0.540491 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405673992 -389.407044532 -389.407044532 Force two-norm initial, final = 0.422712 1.82395e-11 Force max component initial, final = 0.398046 1.18468e-11 Final line search alpha, max atom move = 1 1.18468e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44902 | 0.44902 | 0.44902 | 0.0 | 83.08 Neigh | 0.028237 | 0.028237 | 0.028237 | 0.0 | 5.22 Comm | 0.016366 | 0.016366 | 0.016366 | 0.0 | 3.03 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.10 Other | | 0.04625 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 407244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407244 -389.43379 -389.43379 -105.17388 -52.421608 -30.446579 -232.65347 -389.43379 0 407300 -389.4343 -389.4343 2.3220248 -1.229268 -1.7997565 9.9950989 -389.4343 0 407400 -389.43432 -389.43432 0.049377861 -0.15314146 0.17893906 0.12233599 -389.43432 0 407500 -389.43432 -389.43432 0.053063778 -0.17623226 -0.19846675 0.53389034 -389.43432 0 407600 -389.43432 -389.43432 -0.05805963 -0.051299381 0.07398711 -0.19686662 -389.43432 0 407700 -389.43432 -389.43432 0.015390813 0.021589434 0.012682045 0.011900961 -389.43432 0 407773 -389.43432 -389.43432 -2.7220762e-05 1.3837334e-05 -8.7845624e-05 -7.6539973e-06 -389.43432 0 Loop time of 0.528332 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43378621 -389.434318756 -389.434318756 Force two-norm initial, final = 0.294063 5.20332e-07 Force max component initial, final = 0.280373 1.22701e-07 Final line search alpha, max atom move = 1 1.22701e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44125 | 0.44125 | 0.44125 | 0.0 | 83.52 Neigh | 0.025988 | 0.025988 | 0.025988 | 0.0 | 4.92 Comm | 0.015808 | 0.015808 | 0.015808 | 0.0 | 2.99 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.10 Other | | 0.04466 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 60 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 : 407773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407773 -389.44091 -389.44091 -56.228976 -29.541919 -12.396134 -126.74888 -389.44091 0 407800 -389.44099 -389.44099 -4.8768595 -17.18607 -3.8377189 6.3932101 -389.44099 0 407900 -389.44101 -389.44101 -0.54988715 0.44462387 -1.2862717 -0.80801364 -389.44101 0 408000 -389.44101 -389.44101 -0.14630848 -0.26746874 -0.37810596 0.20664926 -389.44101 0 408100 -389.44101 -389.44101 -0.097221455 0.033336052 -0.29740863 -0.027591785 -389.44101 0 408200 -389.44101 -389.44101 0.00096246113 0.0013769056 0.0023400807 -0.00082960287 -389.44101 0 408300 -389.44101 -389.44101 8.4422341e-05 9.0856043e-05 8.8246496e-05 7.4164483e-05 -389.44101 0 408400 -389.44101 -389.44101 6.3844504e-08 9.3433772e-08 6.3858975e-08 3.4240764e-08 -389.44101 0 408445 -389.44101 -389.44101 -2.4849521e-08 -2.0854767e-08 -1.8842585e-08 -3.485121e-08 -389.44101 0 Loop time of 0.68134 on 1 procs for 672 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 = -389.440911452 -389.441010564 -389.441010564 Force two-norm initial, final = 0.158264 5.86869e-11 Force max component initial, final = 0.15272 4.19948e-11 Final line search alpha, max atom move = 1 4.19948e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58345 | 0.58345 | 0.58345 | 0.0 | 85.63 Neigh | 0.017626 | 0.017626 | 0.017626 | 0.0 | 2.59 Comm | 0.019643 | 0.019643 | 0.019643 | 0.0 | 2.88 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.11 Other | | 0.05973 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 408445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408445 -389.42715 -389.42715 -6.9924673 -4.8090699 3.2403214 -19.408653 -389.42715 0 408500 -389.42721 -389.42721 -0.10163814 -0.085167578 -0.12022009 -0.099526751 -389.42721 0 408600 -389.42721 -389.42721 0.02316414 -0.0038209692 0.049797142 0.023516246 -389.42721 0 408667 -389.42721 -389.42721 0.0025779142 0.0065168397 0.013678817 -0.012461914 -389.42721 0 Loop time of 0.234962 on 1 procs for 222 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 = -389.427154685 -389.42721499 -389.42721499 Force two-norm initial, final = 0.0392219 2.4226e-05 Force max component initial, final = 0.0233834 1.64798e-05 Final line search alpha, max atom move = 1 1.64798e-05 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20298 | 0.20298 | 0.20298 | 0.0 | 86.39 Neigh | 0.0037646 | 0.0037646 | 0.0037646 | 0.0 | 1.60 Comm | 0.0067458 | 0.0067458 | 0.0067458 | 0.0 | 2.87 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.11 Other | | 0.02118 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 408667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408667 -389.395 -389.395 41.335853 23.954913 15.633915 84.418731 -389.395 0 408700 -389.39535 -389.39535 -2.4777065 0.075279029 -4.6765075 -2.8318909 -389.39535 0 408800 -389.39536 -389.39536 -0.0078625869 -0.019017545 -0.012246389 0.0076761734 -389.39536 0 408900 -389.39536 -389.39536 1.1828157e-05 6.2608501e-05 2.2202026e-05 -4.9326057e-05 -389.39536 0 409000 -389.39536 -389.39536 7.1893623e-06 2.7513954e-06 1.4576715e-05 4.2399771e-06 -389.39536 0 409100 -389.39536 -389.39536 2.5219319e-08 -2.2681747e-08 1.1854326e-07 -2.0203557e-08 -389.39536 0 409143 -389.39536 -389.39536 1.4174401e-09 1.5668155e-09 2.6792453e-09 6.2596111e-12 -389.39536 0 Loop time of 0.477368 on 1 procs for 476 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39500242 -389.395361874 -389.395361874 Force two-norm initial, final = 0.124637 5.19053e-12 Force max component initial, final = 0.101707 3.22822e-12 Final line search alpha, max atom move = 1 3.22822e-12 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40965 | 0.40965 | 0.40965 | 0.0 | 85.81 Neigh | 0.011424 | 0.011424 | 0.011424 | 0.0 | 2.39 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 2.89 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.10 Other | | 0.04192 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409143 -389.34882 -389.34882 89.332008 61.125223 24.956494 181.91431 -389.34882 0 409200 -389.34971 -389.34971 -2.4698377 -2.9080662 -3.1593085 -1.3421385 -389.34971 0 409300 -389.34974 -389.34974 0.0065135309 0.23487997 0.54340375 -0.75874313 -389.34974 0 409400 -389.34974 -389.34974 -0.0088862873 -0.008923243 -0.0088484535 -0.0088871655 -389.34974 0 409500 -389.34974 -389.34974 0.00019409898 -0.0047349212 -0.0025141898 0.0078314079 -389.34974 0 409600 -389.34974 -389.34974 -7.065318e-07 -2.0843345e-06 -2.2498596e-06 2.2145986e-06 -389.34974 0 409700 -389.34974 -389.34974 3.6424169e-09 2.1492182e-10 2.5471224e-10 1.0457617e-08 -389.34974 0 409766 -389.34974 -389.34974 -1.7257702e-11 2.9937966e-10 -9.6844303e-10 6.1729026e-10 -389.34974 0 Loop time of 0.623892 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34881941 -389.349737122 -389.349737122 Force two-norm initial, final = 0.250518 2.08521e-12 Force max component initial, final = 0.219187 1.16712e-12 Final line search alpha, max atom move = 1 1.16712e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53484 | 0.53484 | 0.53484 | 0.0 | 85.73 Neigh | 0.016953 | 0.016953 | 0.016953 | 0.0 | 2.72 Comm | 0.017664 | 0.017664 | 0.017664 | 0.0 | 2.83 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.10 Other | | 0.0537 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 409766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409766 -389.30307 -389.30307 157.18447 61.64049 87.508067 322.40486 -389.30307 0 409800 -389.30429 -389.30429 15.629437 16.980937 8.5322266 21.375146 -389.30429 0 409900 -389.30453 -389.30453 -1.5849131 -1.6785079 -1.3321443 -1.744087 -389.30453 0 410000 -389.30453 -389.30453 -0.14583307 0.23396247 -1.0239081 0.35244643 -389.30453 0 410100 -389.30453 -389.30453 -0.14349136 -0.095850973 -0.1590066 -0.17561651 -389.30453 0 410200 -389.30453 -389.30453 0.12116009 0.1116488 0.11684688 0.1349846 -389.30453 0 410300 -389.30453 -389.30453 -0.0001659033 -0.00020539234 -0.00052459928 0.00023228172 -389.30453 0 410400 -389.30453 -389.30453 3.8971715e-08 3.7748455e-07 1.1534231e-06 -1.4139925e-06 -389.30453 0 410500 -389.30453 -389.30453 -2.4599037e-07 -5.5827244e-07 1.208762e-07 -3.0057487e-07 -389.30453 0 410549 -389.30453 -389.30453 2.7608985e-08 3.1848276e-08 1.7143943e-08 3.3834736e-08 -389.30453 0 Loop time of 0.782327 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303067181 -389.304530243 -389.304530243 Force two-norm initial, final = 0.419862 6.53952e-11 Force max component initial, final = 0.388528 4.07692e-11 Final line search alpha, max atom move = 1 4.07692e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6533 | 0.6533 | 0.6533 | 0.0 | 83.51 Neigh | 0.038838 | 0.038838 | 0.038838 | 0.0 | 4.96 Comm | 0.023047 | 0.023047 | 0.023047 | 0.0 | 2.95 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.10 Other | | 0.0662 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 410549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410549 -389.2451 -389.2451 153.09678 121.85839 36.7383 300.69365 -389.2451 0 410600 -389.24721 -389.24721 -1.4152611 20.991438 -18.968445 -6.2687767 -389.24721 0 410700 -389.24729 -389.24729 0.35715663 -0.15241366 0.8561171 0.36776646 -389.24729 0 410800 -389.2473 -389.2473 0.41622184 0.39055751 0.51175973 0.34634827 -389.2473 0 410900 -389.2473 -389.2473 0.098269747 0.12663168 0.075776309 0.092401252 -389.2473 0 411000 -389.2473 -389.2473 0.00060978457 -0.00059859727 0.0028208988 -0.00039294785 -389.2473 0 411100 -389.2473 -389.2473 5.1686249e-06 3.8386558e-06 4.8211284e-06 6.8460906e-06 -389.2473 0 411200 -389.2473 -389.2473 1.6248748e-08 -4.7436139e-07 9.9987716e-07 -4.7676952e-07 -389.2473 0 411257 -389.2473 -389.2473 3.5232514e-08 3.2875204e-08 2.763218e-08 4.5190156e-08 -389.2473 0 Loop time of 0.741141 on 1 procs for 708 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 = -389.245095423 -389.247296059 -389.247296059 Force two-norm initial, final = 0.414162 1.04744e-10 Force max component initial, final = 0.362468 5.4469e-11 Final line search alpha, max atom move = 1 5.4469e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61795 | 0.61795 | 0.61795 | 0.0 | 83.38 Neigh | 0.037116 | 0.037116 | 0.037116 | 0.0 | 5.01 Comm | 0.022415 | 0.022415 | 0.022415 | 0.0 | 3.02 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.10 Other | | 0.06277 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 75 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 : 411257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411257 -389.18741 -389.18741 189.02554 163.7655 37.702965 365.60816 -389.18741 0 411300 -389.19019 -389.19019 -11.679835 11.152664 -33.498889 -12.69328 -389.19019 0 411400 -389.19041 -389.19041 5.7199806 7.9053046 6.2122098 3.0424274 -389.19041 0 411500 -389.19041 -389.19041 -0.43771582 -0.82625157 0.13563975 -0.62253563 -389.19041 0 411600 -389.19041 -389.19041 -0.080872197 -0.026262851 -0.090283768 -0.12606997 -389.19041 0 411700 -389.19041 -389.19041 -0.29123448 -0.32291217 -0.16873188 -0.3820594 -389.19041 0 411800 -389.19041 -389.19041 0.047190403 0.043274934 -0.062599162 0.16089544 -389.19041 0 411900 -389.19041 -389.19041 0.060860874 0.050452565 0.043530268 0.088599788 -389.19041 0 412000 -389.19041 -389.19041 0.001036312 0.00081138334 0.0013043347 0.00099321807 -389.19041 0 412100 -389.19041 -389.19041 4.2963872e-06 4.6933278e-06 3.3924021e-06 4.8034319e-06 -389.19041 0 412200 -389.19041 -389.19041 -4.3103711e-08 -7.0637588e-08 -1.3495595e-08 -4.5177949e-08 -389.19041 0 412257 -389.19041 -389.19041 2.205147e-09 -8.1198073e-10 6.0225997e-09 1.4048219e-09 -389.19041 0 Loop time of 0.980214 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18741087 -389.190411254 -389.190411254 Force two-norm initial, final = 0.505067 1.28497e-11 Force max component initial, final = 0.440859 7.26643e-12 Final line search alpha, max atom move = 1 7.26643e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84168 | 0.84168 | 0.84168 | 0.0 | 85.87 Neigh | 0.026309 | 0.026309 | 0.026309 | 0.0 | 2.68 Comm | 0.027795 | 0.027795 | 0.027795 | 0.0 | 2.84 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.10 Other | | 0.08329 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 412257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412257 -389.13605 -389.13605 212.51088 197.34409 35.183713 405.00485 -389.13605 0 412300 -389.13913 -389.13913 -8.7241005 -58.39462 47.47084 -15.248521 -389.13913 0 412400 -389.13956 -389.13956 -6.9741103 7.9374322 -16.738622 -12.121141 -389.13956 0 412500 -389.13956 -389.13956 -0.0046729621 -0.045187268 0.051954629 -0.020786248 -389.13956 0 412600 -389.13956 -389.13956 0.0013861288 0.0022727647 0.0019622877 -7.6666048e-05 -389.13956 0 412700 -389.13956 -389.13956 -5.2818908e-06 -2.4458685e-06 -2.4919563e-06 -1.0907848e-05 -389.13956 0 412726 -389.13956 -389.13956 -2.2841394e-06 -2.888106e-06 -2.9020578e-06 -1.0622543e-06 -389.13956 0 Loop time of 0.466445 on 1 procs for 469 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 = -389.136054804 -389.139562445 -389.139562445 Force two-norm initial, final = 0.563116 6.13381e-09 Force max component initial, final = 0.488566 3.50331e-09 Final line search alpha, max atom move = 1 3.50331e-09 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38411 | 0.38411 | 0.38411 | 0.0 | 82.35 Neigh | 0.029322 | 0.029322 | 0.029322 | 0.0 | 6.29 Comm | 0.014059 | 0.014059 | 0.014059 | 0.0 | 3.01 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.10 Other | | 0.03841 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 65 Dangerous builds = 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 : 412726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412726 -389.09525 -389.09525 219.61336 215.56881 30.260196 413.01108 -389.09525 0 412800 -389.09867 -389.09867 10.433255 16.228211 8.3390855 6.7324691 -389.09867 0 412900 -389.09872 -389.09872 2.7428981 1.4814149 1.8822103 4.8650692 -389.09872 0 413000 -389.09873 -389.09873 4.091808 0.21080391 6.8492177 5.2154023 -389.09873 0 413100 -389.09875 -389.09875 -0.79238008 2.2388918 2.1854199 -6.801452 -389.09875 0 413200 -389.09875 -389.09875 -0.01206975 0.017571918 0.020840865 -0.074622033 -389.09875 0 413300 -389.09875 -389.09875 -0.098994472 -0.082750476 -0.096684519 -0.11754842 -389.09875 0 413361 -389.09875 -389.09875 0.0045029455 0.0062989767 0.003326972 0.0038828877 -389.09875 0 Loop time of 0.645782 on 1 procs for 635 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 = -389.095254273 -389.098749702 -389.098749702 Force two-norm initial, final = 0.578533 1.49594e-05 Force max component initial, final = 0.498468 7.60506e-06 Final line search alpha, max atom move = 1 7.60506e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52058 | 0.52058 | 0.52058 | 0.0 | 80.61 Neigh | 0.053296 | 0.053296 | 0.053296 | 0.0 | 8.25 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 3.07 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.09 Other | | 0.05136 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413361 -389.06675 -389.06675 207.56975 212.16268 24.257791 386.28878 -389.06675 0 413400 -389.06934 -389.06934 44.59233 63.411463 -7.6255269 77.991053 -389.06934 0 413500 -389.06963 -389.06963 3.0370083 7.8542768 1.4363166 -0.17956866 -389.06963 0 413600 -389.06964 -389.06964 -0.13658813 -0.052686284 -0.33881029 -0.018267797 -389.06964 0 413700 -389.06964 -389.06964 -0.22497445 0.026700343 -0.43039061 -0.27123309 -389.06964 0 413800 -389.06964 -389.06964 0.005054529 0.0049622885 0.0083753335 0.001825965 -389.06964 0 413900 -389.06964 -389.06964 -0.00049060408 7.4001933e-05 -0.00037546892 -0.0011703453 -389.06964 0 414000 -389.06964 -389.06964 1.2676466e-07 1.4290946e-07 -1.281597e-06 1.5189816e-06 -389.06964 0 414100 -389.06964 -389.06964 1.3527342e-07 5.7629078e-10 -7.8042072e-07 1.1856647e-06 -389.06964 0 414164 -389.06964 -389.06964 -3.7208777e-10 4.4591806e-09 -2.4668967e-10 -5.3287542e-09 -389.06964 0 Loop time of 0.794322 on 1 procs for 803 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066753113 -389.069635997 -389.069635997 Force two-norm initial, final = 0.544457 9.26168e-12 Force max component initial, final = 0.466461 6.43421e-12 Final line search alpha, max atom move = 1 6.43421e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67226 | 0.67226 | 0.67226 | 0.0 | 84.63 Neigh | 0.031152 | 0.031152 | 0.031152 | 0.0 | 3.92 Comm | 0.022838 | 0.022838 | 0.022838 | 0.0 | 2.88 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.11 Other | | 0.06705 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414164 -389.0498 -389.0498 175.67746 183.30115 18.094925 325.6363 -389.0498 0 414200 -389.05131 -389.05131 -13.901949 -4.0753183 -25.367363 -12.263164 -389.05131 0 414300 -389.05165 -389.05165 0.27838841 2.2398604 -1.4498558 0.045160662 -389.05165 0 414400 -389.05165 -389.05165 -1.8767942 -2.1515192 -1.6953551 -1.7835082 -389.05165 0 414500 -389.05165 -389.05165 -0.14888105 -0.11749373 -0.18170116 -0.14744825 -389.05165 0 414600 -389.05165 -389.05165 -1.2353445e-05 -7.459216e-06 0.00015954448 -0.0001891456 -389.05165 0 414700 -389.05165 -389.05165 -4.7080195e-07 -6.1834731e-07 -6.3067028e-07 -1.6338826e-07 -389.05165 0 414788 -389.05165 -389.05165 -9.433229e-09 -1.430106e-08 -5.8540149e-09 -8.1446123e-09 -389.05165 0 Loop time of 0.587878 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 = -389.049797184 -389.051654346 -389.051654346 Force two-norm initial, final = 0.459593 2.45712e-11 Force max component initial, final = 0.393419 1.72825e-11 Final line search alpha, max atom move = 1 1.72825e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50071 | 0.50071 | 0.50071 | 0.0 | 85.17 Neigh | 0.020683 | 0.020683 | 0.020683 | 0.0 | 3.52 Comm | 0.016815 | 0.016815 | 0.016815 | 0.0 | 2.86 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.10 Other | | 0.049 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 47 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 : 414788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414788 -389.04212 -389.04212 128.04773 131.46267 12.585419 240.09511 -389.04212 0 414800 -389.04264 -389.04264 21.074395 17.844099 24.678095 20.700989 -389.04264 0 414900 -389.04295 -389.04295 -1.157658 -1.5125251 -8.0329281 6.0724791 -389.04295 0 415000 -389.04295 -389.04295 -0.48105574 -0.53479435 -0.56594478 -0.34242809 -389.04295 0 415100 -389.04296 -389.04296 -0.25009481 -0.53822009 -0.44465724 0.2325929 -389.04296 0 415200 -389.04296 -389.04296 -0.072606964 -0.057504897 -0.087069263 -0.073246731 -389.04296 0 415300 -389.04296 -389.04296 -0.0012416259 0.0084080614 -0.0056816003 -0.0064513388 -389.04296 0 415400 -389.04296 -389.04296 -0.00020794772 -0.00015049164 -0.00028053034 -0.00019282119 -389.04296 0 415500 -389.04296 -389.04296 -1.4542279e-10 -1.4307762e-07 -6.0243429e-08 2.0288478e-07 -389.04296 0 415600 -389.04296 -389.04296 9.8805936e-09 7.6879317e-09 1.4795353e-08 7.1584958e-09 -389.04296 0 415673 -389.04296 -389.04296 -6.9510328e-09 -7.7741311e-09 -7.5367166e-09 -5.5422508e-09 -389.04296 0 Loop time of 1.01787 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.042118374 -389.042955167 -389.042955167 Force two-norm initial, final = 0.335061 2.09023e-11 Force max component initial, final = 0.290195 9.39808e-12 Final line search alpha, max atom move = 1 9.39808e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8549 | 0.8549 | 0.8549 | 0.0 | 83.99 Neigh | 0.040806 | 0.040806 | 0.040806 | 0.0 | 4.01 Comm | 0.029718 | 0.029718 | 0.029718 | 0.0 | 2.92 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.11 Other | | 0.09115 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 87 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 : 415673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415673 -389.04151 -389.04151 71.389919 64.007055 7.8943068 142.26839 -389.04151 0 415700 -389.04166 -389.04166 -0.89579382 -0.54570824 -1.0247554 -1.1169178 -389.04166 0 415800 -389.04169 -389.04169 -4.9488895 -2.7671807 -4.5393121 -7.5401756 -389.04169 0 415900 -389.04169 -389.04169 -3.4433489 -3.2002821 -3.4123186 -3.717446 -389.04169 0 416000 -389.04169 -389.04169 -2.0451416 -1.588445 -2.2387243 -2.3082554 -389.04169 0 416100 -389.0417 -389.0417 0.28173564 0.28261686 0.28604279 0.27654728 -389.0417 0 416200 -389.0417 -389.0417 0.034550957 0.0020207084 0.053448788 0.048183373 -389.0417 0 416300 -389.0417 -389.0417 -0.00015520251 -0.00035198932 0.00029791877 -0.00041153699 -389.0417 0 416400 -389.0417 -389.0417 8.5207427e-07 8.7748907e-07 8.9531461e-07 7.8341912e-07 -389.0417 0 416500 -389.0417 -389.0417 -3.3377504e-09 6.5793671e-09 -1.0255082e-08 -6.3375361e-09 -389.0417 0 416543 -389.0417 -389.0417 -9.8290032e-09 -3.6628195e-09 -2.5703942e-08 -1.2024841e-10 -389.0417 0 Loop time of 0.916468 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041514912 -389.041696708 -389.041696708 Force two-norm initial, final = 0.189762 3.29679e-11 Force max component initial, final = 0.172006 3.10837e-11 Final line search alpha, max atom move = 1 3.10837e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78761 | 0.78761 | 0.78761 | 0.0 | 85.94 Neigh | 0.022399 | 0.022399 | 0.022399 | 0.0 | 2.44 Comm | 0.025816 | 0.025816 | 0.025816 | 0.0 | 2.82 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.10 Other | | 0.07953 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 416543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416543 -389.04679 -389.04679 11.20376 -10.261246 4.3145468 39.557979 -389.04679 0 416600 -389.04684 -389.04684 -0.12585089 -0.25888553 0.049316107 -0.16798326 -389.04684 0 416700 -389.04684 -389.04684 0.0025582625 0.010782394 0.051705341 -0.054812948 -389.04684 0 416800 -389.04684 -389.04684 0.007507316 0.0010380391 0.012895277 0.0085886319 -389.04684 0 416900 -389.04684 -389.04684 -0.00014821923 2.8574161e-05 0.01772963 -0.018202862 -389.04684 0 417000 -389.04684 -389.04684 -3.7619758e-06 -3.4993992e-06 -3.4092521e-06 -4.377276e-06 -389.04684 0 417100 -389.04684 -389.04684 -1.2459117e-08 -1.271225e-08 -1.2143076e-08 -1.2522024e-08 -389.04684 0 417188 -389.04684 -389.04684 -1.2788089e-09 4.7122311e-09 -6.5524401e-09 -1.9962176e-09 -389.04684 0 Loop time of 0.643055 on 1 procs for 645 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 = -389.046792187 -389.046836966 -389.046836966 Force two-norm initial, final = 0.0548413 1.11955e-11 Force max component initial, final = 0.0478336 7.9232e-12 Final line search alpha, max atom move = 1 7.9232e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56475 | 0.56475 | 0.56475 | 0.0 | 87.82 Neigh | 0.003547 | 0.003547 | 0.003547 | 0.0 | 0.55 Comm | 0.017455 | 0.017455 | 0.017455 | 0.0 | 2.71 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.10 Other | | 0.05655 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417188 -389.05797 -389.05797 -46.910836 -81.297371 2.5856779 -62.020814 -389.05797 0 417200 -389.05833 -389.05833 -11.296502 -7.2169469 6.9844033 -33.656963 -389.05833 0 417300 -389.05838 -389.05838 0.50956398 0.66634684 0.374117 0.48822809 -389.05838 0 417400 -389.05838 -389.05838 0.0065156667 0.011711955 -0.010458913 0.018293958 -389.05838 0 417500 -389.05838 -389.05838 0.0021778114 -0.00079519613 0.0041670775 0.0031615528 -389.05838 0 417600 -389.05838 -389.05838 7.8554204e-06 0.00015717632 8.4695563e-05 -0.00021830562 -389.05838 0 417692 -389.05838 -389.05838 9.912129e-08 -1.1878317e-06 4.4800758e-07 1.0371879e-06 -389.05838 0 Loop time of 0.48978 on 1 procs for 504 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 = -389.0579706 -389.058382865 -389.058382865 Force two-norm initial, final = 0.135028 1.98936e-09 Force max component initial, final = 0.0983045 1.43626e-09 Final line search alpha, max atom move = 1 1.43626e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42439 | 0.42439 | 0.42439 | 0.0 | 86.65 Neigh | 0.0097384 | 0.0097384 | 0.0097384 | 0.0 | 1.99 Comm | 0.013486 | 0.013486 | 0.013486 | 0.0 | 2.75 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.10 Other | | 0.0416 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 417692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417692 -389.07603 -389.07603 -100.0809 -143.30658 1.1824531 -158.11858 -389.07603 0 417700 -389.07676 -389.07676 -33.965109 -158.198 38.649256 17.653419 -389.07676 0 417800 -389.07717 -389.07717 -1.4249459 -0.12797369 -0.21406993 -3.932794 -389.07717 0 417900 -389.07718 -389.07718 -1.6712425 -1.676475 -2.1941367 -1.1431159 -389.07718 0 418000 -389.07718 -389.07718 -0.1546263 -0.56574686 0.048482019 0.053385957 -389.07718 0 418100 -389.07718 -389.07718 -0.0026737474 0.0064753107 0.0080283911 -0.022524944 -389.07718 0 418200 -389.07718 -389.07718 -0.0019922572 -0.0021070381 -0.0019537202 -0.0019160134 -389.07718 0 418300 -389.07718 -389.07718 1.392264e-05 -9.9730742e-05 0.00025324301 -0.00011174435 -389.07718 0 418400 -389.07718 -389.07718 1.478076e-08 -1.3876451e-07 -6.0919226e-07 7.9229905e-07 -389.07718 0 418500 -389.07718 -389.07718 1.0051205e-08 1.5648465e-08 9.6643432e-09 4.8408054e-09 -389.07718 0 418530 -389.07718 -389.07718 -3.5899441e-08 -4.0313445e-08 -4.7119776e-08 -2.0265101e-08 -389.07718 0 Loop time of 0.840713 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.076032433 -389.077181921 -389.077181921 Force two-norm initial, final = 0.271167 7.94797e-11 Force max component initial, final = 0.191169 5.69461e-11 Final line search alpha, max atom move = 1 5.69461e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72177 | 0.72177 | 0.72177 | 0.0 | 85.85 Neigh | 0.022536 | 0.022536 | 0.022536 | 0.0 | 2.68 Comm | 0.023549 | 0.023549 | 0.023549 | 0.0 | 2.80 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.10 Other | | 0.07183 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 418530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418530 -389.10231 -389.10231 -144.25138 -189.45351 -1.2017544 -242.09886 -389.10231 0 418600 -389.10426 -389.10426 6.3855489 16.390591 -4.0489279 6.8149835 -389.10426 0 418700 -389.10432 -389.10432 3.2702318 1.2024706 5.289085 3.3191398 -389.10432 0 418800 -389.10433 -389.10433 1.5714605 2.2112007 0.089513541 2.4136674 -389.10433 0 418900 -389.10433 -389.10433 -0.57337759 -0.90613527 -0.59477057 -0.21922693 -389.10433 0 419000 -389.10433 -389.10433 -0.0033900338 0.013472802 -0.0024534942 -0.021189409 -389.10433 0 419100 -389.10433 -389.10433 -0.00013554265 0.00013513058 -9.9924416e-05 -0.00044183412 -389.10433 0 419200 -389.10433 -389.10433 -4.2806279e-06 -6.3411084e-06 -3.5028651e-06 -2.9979103e-06 -389.10433 0 419300 -389.10433 -389.10433 1.5254142e-06 1.5490631e-06 1.5105458e-06 1.5166335e-06 -389.10433 0 419400 -389.10433 -389.10433 8.3496646e-09 -1.2393566e-08 3.0561385e-08 6.8811747e-09 -389.10433 0 419495 -389.10433 -389.10433 -1.3735802e-08 -8.4508673e-09 -1.299149e-08 -1.9765048e-08 -389.10433 0 Loop time of 0.951774 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.102307122 -389.104328313 -389.104328313 Force two-norm initial, final = 0.387013 3.30385e-11 Force max component initial, final = 0.292625 2.38896e-11 Final line search alpha, max atom move = 1 2.38896e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81478 | 0.81478 | 0.81478 | 0.0 | 85.61 Neigh | 0.026994 | 0.026994 | 0.026994 | 0.0 | 2.84 Comm | 0.027288 | 0.027288 | 0.027288 | 0.0 | 2.87 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.09 Other | | 0.08163 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419495 -389.1376 -389.1376 -175.85533 -214.46474 -5.1320215 -307.96924 -389.1376 0 419500 -389.13899 -389.13899 46.323151 282.8183 -362.72991 218.88106 -389.13899 0 419600 -389.14031 -389.14031 1.7156535 -4.6075977 7.3571007 2.3974575 -389.14031 0 419700 -389.14035 -389.14035 -0.55223563 0.27153029 -0.65477283 -1.2734643 -389.14035 0 419800 -389.14035 -389.14035 -0.28897814 -0.21393913 -0.48924894 -0.16374635 -389.14035 0 419900 -389.14035 -389.14035 0.22959933 0.15506213 0.14852359 0.38521226 -389.14035 0 420000 -389.14035 -389.14035 -0.099364601 0.069317502 -0.26768659 -0.099724713 -389.14035 0 420100 -389.14035 -389.14035 -0.035623346 0.041287204 -0.20648798 0.058330741 -389.14035 0 420200 -389.14035 -389.14035 0.057993407 0.053847445 -0.014418887 0.13455166 -389.14035 0 420300 -389.14035 -389.14035 0.0016432865 0.0056931901 -0.0013199242 0.00055659355 -389.14035 0 420400 -389.14035 -389.14035 0.00023453556 0.00029087003 -0.00041246423 0.00082520089 -389.14035 0 420500 -389.14035 -389.14035 -1.947842e-05 -1.8327869e-05 -1.9391774e-05 -2.0715618e-05 -389.14035 0 420600 -389.14035 -389.14035 -1.2993942e-07 -1.6400074e-07 -1.4024809e-07 -8.5569434e-08 -389.14035 0 420677 -389.14035 -389.14035 6.1153408e-09 4.535743e-09 6.7797826e-09 7.0304969e-09 -389.14035 0 Loop time of 1.12808 on 1 procs for 1182 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137604326 -389.140346473 -389.140346473 Force two-norm initial, final = 0.470723 1.71624e-11 Force max component initial, final = 0.372109 8.49472e-12 Final line search alpha, max atom move = 1 8.49472e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96727 | 0.96727 | 0.96727 | 0.0 | 85.75 Neigh | 0.032815 | 0.032815 | 0.032815 | 0.0 | 2.91 Comm | 0.031999 | 0.031999 | 0.031999 | 0.0 | 2.84 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.10 Other | | 0.09464 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420677 -389.18131 -389.18131 -192.82612 -216.66794 -10.244609 -351.56581 -389.18131 0 420700 -389.1839 -389.1839 21.27492 36.932923 6.225798 20.66604 -389.1839 0 420800 -389.18438 -389.18438 -1.7106261 -2.4191813 -2.7542711 0.041574167 -389.18438 0 420900 -389.18439 -389.18439 0.77520867 0.3139072 0.5721312 1.4395876 -389.18439 0 421000 -389.18439 -389.18439 0.40283804 0.94208873 0.57753025 -0.31110486 -389.18439 0 421100 -389.18439 -389.18439 0.21655905 0.16383137 0.49068869 -0.0048428978 -389.18439 0 421200 -389.18439 -389.18439 0.40321025 0.80185075 0.4957879 -0.088007904 -389.18439 0 421300 -389.18439 -389.18439 0.0457817 0.077896201 0.029413413 0.030035488 -389.18439 0 421400 -389.18439 -389.18439 -0.025451348 -0.027926152 -0.023262804 -0.025165087 -389.18439 0 421500 -389.18439 -389.18439 0.00094562422 0.00064342742 0.00099430341 0.0011991418 -389.18439 0 421600 -389.18439 -389.18439 4.7010564e-06 4.1134545e-06 5.4635989e-06 4.5261158e-06 -389.18439 0 421700 -389.18439 -389.18439 4.3074693e-08 4.2154998e-08 3.4702033e-08 5.2367048e-08 -389.18439 0 421771 -389.18439 -389.18439 -1.4751541e-08 -2.3992117e-08 2.8636802e-08 -4.8899307e-08 -389.18439 0 Loop time of 1.06192 on 1 procs for 1094 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.181306087 -389.184389814 -389.184389814 Force two-norm initial, final = 0.516971 7.54784e-11 Force max component initial, final = 0.42461 5.90604e-11 Final line search alpha, max atom move = 1 5.90604e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92426 | 0.92426 | 0.92426 | 0.0 | 87.04 Neigh | 0.016052 | 0.016052 | 0.016052 | 0.0 | 1.51 Comm | 0.029269 | 0.029269 | 0.029269 | 0.0 | 2.76 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.10 Other | | 0.0911 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 421771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421771 -389.23083 -389.23083 -193.52657 -197.63245 -14.41842 -368.52884 -389.23083 0 421800 -389.23339 -389.23339 -44.196759 -111.01059 27.581369 -49.161057 -389.23339 0 421900 -389.23378 -389.23378 -7.0902642 -13.995121 -10.365801 3.0901287 -389.23378 0 422000 -389.23378 -389.23378 0.50277578 1.158184 -0.010571369 0.36071474 -389.23378 0 422100 -389.23378 -389.23378 0.24018117 0.38829602 0.13991972 0.19232778 -389.23378 0 422200 -389.23378 -389.23378 0.049911559 -0.16493125 -0.12177074 0.43643666 -389.23378 0 422300 -389.23378 -389.23378 -0.0010474475 -0.0045964908 0.00037357366 0.0010805745 -389.23378 0 422346 -389.23378 -389.23378 -0.00038905993 -0.001244936 -0.00037324527 0.00045100144 -389.23378 0 Loop time of 0.584176 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230834955 -389.233781117 -389.233781117 Force two-norm initial, final = 0.522699 1.68679e-06 Force max component initial, final = 0.444905 1.50251e-06 Final line search alpha, max atom move = 1 1.50251e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49269 | 0.49269 | 0.49269 | 0.0 | 84.34 Neigh | 0.025148 | 0.025148 | 0.025148 | 0.0 | 4.30 Comm | 0.016714 | 0.016714 | 0.016714 | 0.0 | 2.86 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.11 Other | | 0.04886 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 422346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422346 -389.28171 -389.28171 -179.03774 -163.41658 -15.726158 -357.97049 -389.28171 0 422400 -389.28397 -389.28397 10.985611 5.0825924 11.631919 16.242321 -389.28397 0 422500 -389.28412 -389.28412 -1.8588281 -6.398753 -1.5703921 2.3926609 -389.28412 0 422600 -389.28412 -389.28412 -0.94681615 -0.18491007 -2.7560609 0.10052253 -389.28412 0 422700 -389.28412 -389.28412 -0.18467934 -0.32571285 -0.26293618 0.034611018 -389.28412 0 422800 -389.28412 -389.28412 -0.12514432 -0.12167865 -0.23138011 -0.022374193 -389.28412 0 422900 -389.28412 -389.28412 -0.037680115 0.018032877 -0.089961754 -0.041111467 -389.28412 0 423000 -389.28412 -389.28412 -0.0038317759 -0.024244322 0.020358902 -0.0076099083 -389.28412 0 423064 -389.28412 -389.28412 3.5547299e-05 0.00018675516 0.000304935 -0.00038504827 -389.28412 0 Loop time of 0.709652 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281708955 -389.284121676 -389.284121676 Force two-norm initial, final = 0.490844 3.95689e-06 Force max component initial, final = 0.431982 1.04395e-06 Final line search alpha, max atom move = 1 1.04395e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6017 | 0.6017 | 0.6017 | 0.0 | 84.79 Neigh | 0.027937 | 0.027937 | 0.027937 | 0.0 | 3.94 Comm | 0.020433 | 0.020433 | 0.020433 | 0.0 | 2.88 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.09 Other | | 0.05878 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 423064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423064 -389.32829 -389.32829 -153.50434 -123.5525 -13.627042 -323.33349 -389.32829 0 423100 -389.32982 -389.32982 10.318013 11.553373 10.079102 9.3215642 -389.32982 0 423200 -389.32995 -389.32995 -10.804567 -1.2812674 -18.954852 -12.177582 -389.32995 0 423300 -389.32996 -389.32996 -4.1661037 -4.3035166 -7.1367882 -1.0580062 -389.32996 0 423400 -389.32997 -389.32997 -2.4636666 -3.6435054 0.21977552 -3.96727 -389.32997 0 423500 -389.32997 -389.32997 0.49702757 0.27299125 0.64310834 0.57498313 -389.32997 0 423600 -389.32997 -389.32997 0.071126221 0.092709993 0.21149146 -0.090822792 -389.32997 0 423700 -389.32997 -389.32997 0.072706548 0.082711107 0.098616735 0.036791801 -389.32997 0 423800 -389.32997 -389.32997 0.033668467 0.035414149 0.032393949 0.033197304 -389.32997 0 423900 -389.32997 -389.32997 4.4362915e-06 7.4412309e-06 2.96472e-06 2.9029235e-06 -389.32997 0 424000 -389.32997 -389.32997 7.9210524e-09 1.5885551e-09 7.8263931e-09 1.4348209e-08 -389.32997 0 424024 -389.32997 -389.32997 5.3281786e-09 3.9698177e-09 3.2358337e-09 8.7788844e-09 -389.32997 0 Loop time of 0.960978 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328289708 -389.329972428 -389.329972428 Force two-norm initial, final = 0.430116 2.97873e-11 Force max component initial, final = 0.390043 1.05912e-11 Final line search alpha, max atom move = 1 1.05912e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80572 | 0.80572 | 0.80572 | 0.0 | 83.84 Neigh | 0.047321 | 0.047321 | 0.047321 | 0.0 | 4.92 Comm | 0.027911 | 0.027911 | 0.027911 | 0.0 | 2.90 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.09 Other | | 0.07897 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424024 -389.36482 -389.36482 -121.33163 -86.621687 -8.1495682 -269.22365 -389.36482 0 424100 -389.36574 -389.36574 18.775639 4.4996103 26.168053 25.659253 -389.36574 0 424200 -389.36577 -389.36577 0.38846685 -0.051662937 1.1514736 0.065589897 -389.36577 0 424300 -389.36577 -389.36577 -0.036638449 0.070114989 -0.12206508 -0.057965256 -389.36577 0 424400 -389.36577 -389.36577 -0.0057820985 -0.14801659 0.047132065 0.083538234 -389.36577 0 424500 -389.36577 -389.36577 -8.4276112e-05 -0.00015674511 -2.4901078e-05 -7.1182149e-05 -389.36577 0 424600 -389.36577 -389.36577 1.6766473e-05 8.7533929e-06 8.3002391e-05 -4.1456365e-05 -389.36577 0 424700 -389.36577 -389.36577 -1.1228057e-08 -1.830075e-07 -7.6868528e-07 9.180086e-07 -389.36577 0 424781 -389.36577 -389.36577 3.0742225e-09 -3.3611019e-08 1.3851886e-08 2.8981801e-08 -389.36577 0 Loop time of 0.761785 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364815972 -389.365773068 -389.365773068 Force two-norm initial, final = 0.34909 5.89794e-11 Force max component initial, final = 0.324674 4.05236e-11 Final line search alpha, max atom move = 1 4.05236e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6474 | 0.6474 | 0.6474 | 0.0 | 84.99 Neigh | 0.027272 | 0.027272 | 0.027272 | 0.0 | 3.58 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 2.86 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.09 Other | | 0.06443 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 424781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424781 -389.38641 -389.38641 -84.929334 -55.199655 0.42692779 -200.01528 -389.38641 0 424800 -389.38671 -389.38671 14.000693 11.539745 15.123876 15.338459 -389.38671 0 424900 -389.38679 -389.38679 2.6809841 2.2695691 2.0762521 3.6971312 -389.38679 0 425000 -389.38679 -389.38679 -0.0063139591 -0.043889678 0.019404283 0.0055435181 -389.38679 0 425100 -389.38679 -389.38679 -0.028421523 -0.027723951 -0.03979153 -0.017749088 -389.38679 0 425200 -389.38679 -389.38679 0.00013104167 0.00065020466 -0.00056526304 0.00030818338 -389.38679 0 425300 -389.38679 -389.38679 2.8147248e-08 -1.177617e-07 2.1150213e-07 -9.2986805e-09 -389.38679 0 425383 -389.38679 -389.38679 1.3809954e-08 4.3760449e-09 1.5102547e-08 2.195127e-08 -389.38679 0 Loop time of 0.592138 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 = -389.386406281 -389.386794755 -389.386794755 Force two-norm initial, final = 0.253507 3.44221e-11 Force max component initial, final = 0.241157 2.64691e-11 Final line search alpha, max atom move = 1 2.64691e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50513 | 0.50513 | 0.50513 | 0.0 | 85.31 Neigh | 0.019828 | 0.019828 | 0.019828 | 0.0 | 3.35 Comm | 0.017353 | 0.017353 | 0.017353 | 0.0 | 2.93 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.09 Other | | 0.04918 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 425383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425383 -389.38981 -389.38981 -45.709581 -30.627818 11.691001 -118.19193 -389.38981 0 425400 -389.38986 -389.38986 -2.3553957 -0.28064483 -0.32313097 -6.4624114 -389.38986 0 425500 -389.38989 -389.38989 0.11457958 0.27252543 -1.4883116 1.5595249 -389.38989 0 425600 -389.38989 -389.38989 0.2235366 0.27344286 0.47554928 -0.078382331 -389.38989 0 425700 -389.38989 -389.38989 0.03043829 -0.0083674461 0.03287039 0.066811924 -389.38989 0 425800 -389.38989 -389.38989 -2.1601215e-05 -0.0014801307 0.00010033682 0.0013149903 -389.38989 0 425900 -389.38989 -389.38989 -4.8456385e-08 -5.9441719e-07 -2.4837423e-07 6.9742226e-07 -389.38989 0 426000 -389.38989 -389.38989 2.1768466e-08 6.1924937e-08 1.3464235e-08 -1.0083775e-08 -389.38989 0 426061 -389.38989 -389.38989 -2.3034457e-09 8.9995322e-10 -1.3940392e-08 6.1301018e-09 -389.38989 0 Loop time of 0.686894 on 1 procs for 678 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 = -389.389810795 -389.389890732 -389.389890732 Force two-norm initial, final = 0.148475 2.36764e-11 Force max component initial, final = 0.142482 1.68031e-11 Final line search alpha, max atom move = 1 1.68031e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58503 | 0.58503 | 0.58503 | 0.0 | 85.17 Neigh | 0.022053 | 0.022053 | 0.022053 | 0.0 | 3.21 Comm | 0.020231 | 0.020231 | 0.020231 | 0.0 | 2.95 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.10 Other | | 0.05876 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 426061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426061 -389.3737 -389.3737 -1.6012326 -5.8219569 24.964817 -23.946558 -389.3737 0 426100 -389.37381 -389.37381 -0.48660699 -0.4240044 -0.40240336 -0.6334132 -389.37381 0 426200 -389.37381 -389.37381 0.13574674 0.14207037 0.15082728 0.11434259 -389.37381 0 426300 -389.37381 -389.37381 -0.0057549894 0.002935509 0.0056886008 -0.025889078 -389.37381 0 426340 -389.37381 -389.37381 -0.017978513 -0.02868737 -0.032228023 0.0069798551 -389.37381 0 Loop time of 0.260491 on 1 procs for 279 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37370186 -389.373806307 -389.373806307 Force two-norm initial, final = 0.0576202 7.32426e-05 Force max component initial, final = 0.0300932 3.88466e-05 Final line search alpha, max atom move = 1 3.88466e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22949 | 0.22949 | 0.22949 | 0.0 | 88.10 Neigh | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.42 Comm | 0.0071993 | 0.0071993 | 0.0071993 | 0.0 | 2.76 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.09 Other | | 0.0224 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 426340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426340 -389.33892 -389.33892 47.517562 26.432982 38.487022 77.632683 -389.33892 0 426400 -389.33942 -389.33942 -3.1565834 -5.9629002 -4.2180735 0.71122361 -389.33942 0 426500 -389.33943 -389.33943 -0.032544557 -0.22010386 -0.030433822 0.15290401 -389.33943 0 426600 -389.33943 -389.33943 -0.015829256 -0.017967971 -0.015411828 -0.014107969 -389.33943 0 426700 -389.33943 -389.33943 -0.075948501 -0.078729651 -0.072264138 -0.076851714 -389.33943 0 426800 -389.33943 -389.33943 -0.015844758 -0.023997002 -0.016428143 -0.0071091312 -389.33943 0 426900 -389.33943 -389.33943 -0.0011046889 -0.0022856334 -0.0003878082 -0.00064062525 -389.33943 0 427000 -389.33943 -389.33943 -1.8766535e-05 -2.3603165e-05 -1.8530788e-05 -1.4165654e-05 -389.33943 0 427100 -389.33943 -389.33943 3.0409907e-06 2.2150554e-06 2.9368129e-06 3.9711037e-06 -389.33943 0 427128 -389.33943 -389.33943 1.5314749e-07 1.5195435e-07 1.1266863e-07 1.9481949e-07 -389.33943 0 Loop time of 0.773217 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33891556 -389.339431535 -389.339431535 Force two-norm initial, final = 0.133121 3.28162e-10 Force max component initial, final = 0.0935811 2.34842e-10 Final line search alpha, max atom move = 1 2.34842e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66727 | 0.66727 | 0.66727 | 0.0 | 86.30 Neigh | 0.017814 | 0.017814 | 0.017814 | 0.0 | 2.30 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 2.78 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.09 Other | | 0.06574 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 427128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427128 -389.28873 -389.28873 98.479975 64.836932 50.384578 180.21841 -389.28873 0 427200 -389.29003 -389.29003 -9.9538464 0.64371517 -7.6715735 -22.833681 -389.29003 0 427300 -389.29004 -389.29004 0.33584925 -0.18251609 0.54566889 0.64439494 -389.29004 0 427400 -389.29004 -389.29004 0.67861025 0.48192013 0.21473101 1.3391796 -389.29004 0 427500 -389.29004 -389.29004 0.074273733 0.07476759 0.076034155 0.072019452 -389.29004 0 427600 -389.29004 -389.29004 0.00047849359 0.00039501467 0.00073670953 0.00030375657 -389.29004 0 427700 -389.29004 -389.29004 5.9989803e-06 -2.373709e-05 2.1577554e-05 2.0156477e-05 -389.29004 0 427800 -389.29004 -389.29004 2.0913138e-07 2.1372413e-07 2.2237274e-07 1.9129729e-07 -389.29004 0 427873 -389.29004 -389.29004 -3.9165123e-09 1.578006e-09 -7.4065309e-09 -5.9210121e-09 -389.29004 0 Loop time of 0.743582 on 1 procs for 745 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 = -389.288727304 -389.290044032 -389.290044032 Force two-norm initial, final = 0.263286 1.35602e-11 Force max component initial, final = 0.217264 8.93069e-12 Final line search alpha, max atom move = 1 8.93069e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6258 | 0.6258 | 0.6258 | 0.0 | 84.16 Neigh | 0.03408 | 0.03408 | 0.03408 | 0.0 | 4.58 Comm | 0.021387 | 0.021387 | 0.021387 | 0.0 | 2.88 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.09 Other | | 0.06151 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427873 -389.22864 -389.22864 147.50704 107.19763 58.59268 276.73081 -389.22864 0 427900 -389.23085 -389.23085 1.0476028 -3.3913294 13.23767 -6.7035322 -389.23085 0 428000 -389.23107 -389.23107 -0.33030491 1.5486986 -2.9628751 0.42326174 -389.23107 0 428100 -389.23108 -389.23108 0.22938748 0.24342457 0.22885739 0.21588048 -389.23108 0 428200 -389.23108 -389.23108 -0.0025805917 0.020940012 -0.0093829387 -0.019298848 -389.23108 0 428300 -389.23108 -389.23108 2.9276859e-05 2.5739135e-05 2.848245e-05 3.3608992e-05 -389.23108 0 428400 -389.23108 -389.23108 -2.7886982e-09 -3.6836203e-09 -1.5597435e-08 1.0914961e-08 -389.23108 0 428456 -389.23108 -389.23108 -6.4688701e-08 -9.0385638e-08 -6.705916e-08 -3.6621305e-08 -389.23108 0 Loop time of 0.604934 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 = -389.228643738 -389.231077103 -389.231077103 Force two-norm initial, final = 0.390822 1.42937e-10 Force max component initial, final = 0.333684 1.09027e-10 Final line search alpha, max atom move = 1 1.09027e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49571 | 0.49571 | 0.49571 | 0.0 | 81.94 Neigh | 0.041255 | 0.041255 | 0.041255 | 0.0 | 6.82 Comm | 0.018058 | 0.018058 | 0.018058 | 0.0 | 2.99 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.09 Other | | 0.04925 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428456 -389.16567 -389.16567 192.63198 154.9169 62.339688 360.63937 -389.16567 0 428500 -389.16905 -389.16905 15.010071 -2.9973072 18.873687 29.153832 -389.16905 0 428600 -389.16936 -389.16936 -11.996218 -18.010946 -29.20712 11.229412 -389.16936 0 428700 -389.16938 -389.16938 1.7435567 2.7911761 0.86015439 1.5793396 -389.16938 0 428800 -389.16938 -389.16938 0.44002652 0.56639134 -0.23566572 0.98935395 -389.16938 0 428900 -389.16938 -389.16938 0.18384129 0.16716852 0.17035823 0.21399713 -389.16938 0 429000 -389.16938 -389.16938 0.015873893 0.016124557 0.015056405 0.016440716 -389.16938 0 429062 -389.16938 -389.16938 -2.2277468e-05 -0.002667401 0.0017459662 0.0008546024 -389.16938 0 Loop time of 0.634347 on 1 procs for 606 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 = -389.165668107 -389.169378274 -389.169378274 Force two-norm initial, final = 0.505903 9.54088e-06 Force max component initial, final = 0.435003 3.21886e-06 Final line search alpha, max atom move = 1 3.21886e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51479 | 0.51479 | 0.51479 | 0.0 | 81.15 Neigh | 0.048656 | 0.048656 | 0.048656 | 0.0 | 7.67 Comm | 0.019256 | 0.019256 | 0.019256 | 0.0 | 3.04 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.10 Other | | 0.05088 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429062 -389.10715 -389.10715 229.89658 203.77881 61.191789 424.71915 -389.10715 0 429100 -389.11156 -389.11156 65.566942 85.801389 -24.224572 135.12401 -389.11156 0 429200 -389.11201 -389.11201 -5.0362142 0.48555975 -12.506936 -3.0872662 -389.11201 0 429300 -389.11202 -389.11202 0.17065192 0.075876733 0.2175283 0.21855073 -389.11202 0 429400 -389.11202 -389.11202 0.43807589 1.1483986 -0.47357221 0.63940124 -389.11202 0 429500 -389.11202 -389.11202 -0.0022581225 -0.0050630582 -0.0021498485 0.00043853931 -389.11202 0 429600 -389.11202 -389.11202 -0.0008425886 -0.0012383106 -0.00084079073 -0.00044866448 -389.11202 0 429700 -389.11202 -389.11202 4.0319204e-06 4.7706738e-06 3.8679773e-06 3.4571102e-06 -389.11202 0 429800 -389.11202 -389.11202 1.4769102e-08 3.2400785e-09 2.447158e-08 1.6595649e-08 -389.11202 0 429850 -389.11202 -389.11202 4.6905255e-08 7.5210484e-08 8.7914568e-08 -2.2409288e-08 -389.11202 0 Loop time of 0.784523 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.107149634 -389.112022426 -389.112022426 Force two-norm initial, final = 0.59865 1.43133e-10 Force max component initial, final = 0.512525 1.06165e-10 Final line search alpha, max atom move = 1 1.06165e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65422 | 0.65422 | 0.65422 | 0.0 | 83.39 Neigh | 0.042612 | 0.042612 | 0.042612 | 0.0 | 5.43 Comm | 0.022792 | 0.022792 | 0.022792 | 0.0 | 2.91 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.09 Other | | 0.06403 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429850 -389.05933 -389.05933 253.1929 244.41821 55.139408 460.02109 -389.05933 0 429900 -389.06445 -389.06445 6.9488719 -0.43238911 7.2740119 14.004993 -389.06445 0 430000 -389.06485 -389.06485 -9.0655369 -15.24587 -8.8386107 -3.1121304 -389.06485 0 430100 -389.06485 -389.06485 -1.2565128 -1.0477475 -2.803913 0.082122034 -389.06485 0 430200 -389.06486 -389.06486 -1.0912749 -2.0061939 -0.39357778 -0.8740531 -389.06486 0 430300 -389.06486 -389.06486 -0.069375944 -0.063175358 -0.083433222 -0.061519251 -389.06486 0 430400 -389.06486 -389.06486 -0.030386523 -0.026056217 -0.03240897 -0.032694383 -389.06486 0 430500 -389.06486 -389.06486 -0.00016471173 -0.0017550092 0.0022048179 -0.00094394392 -389.06486 0 430600 -389.06486 -389.06486 -5.7633106e-07 3.1608732e-06 1.0854916e-06 -5.975358e-06 -389.06486 0 430700 -389.06486 -389.06486 6.9535035e-10 -6.5671799e-09 1.0127881e-09 7.6404429e-09 -389.06486 0 430743 -389.06486 -389.06486 9.4637591e-09 1.4768075e-08 5.2974013e-09 8.3258012e-09 -389.06486 0 Loop time of 0.885791 on 1 procs for 893 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 = -389.059334845 -389.064856401 -389.064856401 Force two-norm initial, final = 0.655219 2.19004e-11 Force max component initial, final = 0.55544 1.78407e-11 Final line search alpha, max atom move = 1 1.78407e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76489 | 0.76489 | 0.76489 | 0.0 | 86.35 Neigh | 0.019909 | 0.019909 | 0.019909 | 0.0 | 2.25 Comm | 0.024728 | 0.024728 | 0.024728 | 0.0 | 2.79 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.09 Other | | 0.07521 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 43 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 : 430743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430743 -389.02579 -389.02579 256.82001 266.59234 45.217148 458.65054 -389.02579 0 430800 -389.03069 -389.03069 14.226621 48.329733 -19.662607 14.012738 -389.03069 0 430900 -389.03107 -389.03107 -8.1821222 -8.0827692 -2.0517012 -14.411896 -389.03107 0 431000 -389.03108 -389.03108 0.061375194 0.020735849 0.0087695224 0.15462021 -389.03108 0 431100 -389.03108 -389.03108 0.062490843 -0.096018816 0.065745603 0.21774574 -389.03108 0 431200 -389.03108 -389.03108 0.0001496063 -0.00038037362 0.00027301172 0.00055618082 -389.03108 0 431233 -389.03108 -389.03108 -0.004979473 -0.0029776688 -0.0060090843 -0.0059516659 -389.03108 0 Loop time of 0.502079 on 1 procs for 490 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 = -389.025786721 -389.031076348 -389.031076348 Force two-norm initial, final = 0.662129 1.08472e-05 Force max component initial, final = 0.554147 7.26695e-06 Final line search alpha, max atom move = 1 7.26695e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41384 | 0.41384 | 0.41384 | 0.0 | 82.43 Neigh | 0.031014 | 0.031014 | 0.031014 | 0.0 | 6.18 Comm | 0.015076 | 0.015076 | 0.015076 | 0.0 | 3.00 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.09 Other | | 0.04159 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 431233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431233 -389.00641 -389.00641 237.64279 262.23813 33.206755 417.48347 -389.00641 0 431300 -389.01041 -389.01041 41.815028 29.864349 31.816826 63.76391 -389.01041 0 431400 -389.01055 -389.01055 -13.482489 -35.251137 4.8407777 -10.037108 -389.01055 0 431500 -389.01056 -389.01056 0.021747938 0.18587607 0.12656026 -0.24719252 -389.01056 0 431600 -389.01056 -389.01056 -0.13323331 -0.12932939 -0.14532601 -0.12504453 -389.01056 0 431695 -389.01056 -389.01056 -0.00019787661 -0.00096475982 0.00064488887 -0.00027375889 -389.01056 0 Loop time of 0.531489 on 1 procs for 462 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 = -389.006410701 -389.010559959 -389.010559959 Force two-norm initial, final = 0.611736 1.45462e-06 Force max component initial, final = 0.504751 1.16692e-06 Final line search alpha, max atom move = 1 1.16692e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42122 | 0.42122 | 0.42122 | 0.0 | 79.25 Neigh | 0.050201 | 0.050201 | 0.050201 | 0.0 | 9.45 Comm | 0.016357 | 0.016357 | 0.016357 | 0.0 | 3.08 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.08 Other | | 0.04319 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431695 -388.99799 -388.99799 196.50096 228.36401 20.799981 340.33888 -388.99799 0 431700 -388.99913 -388.99913 168.27047 217.56588 -82.73576 369.98127 -388.99913 0 431800 -389.0005 -389.0005 -4.1077375 -8.2161992 -6.2038669 2.0968537 -389.0005 0 431900 -389.00054 -389.00054 0.32054949 0.40959556 -0.27891812 0.83097105 -389.00054 0 432000 -389.00054 -389.00054 -0.002258372 0.031048941 -0.14472439 0.10690033 -389.00054 0 432100 -389.00054 -389.00054 0.23479346 0.19409059 0.2214984 0.2887914 -389.00054 0 432191 -389.00054 -389.00054 -0.00050436355 -0.00016788633 0.0004640439 -0.0018092482 -389.00054 0 Loop time of 0.534974 on 1 procs for 496 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 = -388.997993231 -389.000540797 -389.000540797 Force two-norm initial, final = 0.506222 2.2927e-06 Force max component initial, final = 0.411737 2.18874e-06 Final line search alpha, max atom move = 1 2.18874e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42488 | 0.42488 | 0.42488 | 0.0 | 79.42 Neigh | 0.05026 | 0.05026 | 0.05026 | 0.0 | 9.39 Comm | 0.016728 | 0.016728 | 0.016728 | 0.0 | 3.13 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.09 Other | | 0.0425 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432191 -388.99617 -388.99617 139.88438 169.98862 9.3673976 240.29713 -388.99617 0 432200 -388.99674 -388.99674 20.07712 3.1523908 64.47112 -7.3921522 -388.99674 0 432300 -388.99728 -388.99728 -5.2173196 -6.2954693 -4.0980078 -5.2584816 -388.99728 0 432400 -388.9973 -388.9973 -0.60763254 -0.72568345 -0.59868678 -0.49852739 -388.9973 0 432500 -388.9973 -388.9973 0.085387491 -0.0031064745 0.13333043 0.12593852 -388.9973 0 432600 -388.9973 -388.9973 7.093018e-05 0.00071939382 3.2660364e-05 -0.00053926364 -388.9973 0 432700 -388.9973 -388.9973 1.3062987e-05 1.1515474e-05 1.4481212e-05 1.3192274e-05 -388.9973 0 432800 -388.9973 -388.9973 -3.465883e-08 1.1183304e-08 -2.5565478e-07 1.4049498e-07 -388.9973 0 432847 -388.9973 -388.9973 -1.1986385e-08 -6.553061e-09 -1.0611015e-08 -1.8795079e-08 -388.9973 0 Loop time of 0.670393 on 1 procs for 656 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 = -388.99617291 -388.997300436 -388.997300436 Force two-norm initial, final = 0.361962 3.00538e-11 Force max component initial, final = 0.290852 2.2749e-11 Final line search alpha, max atom move = 1 2.2749e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55356 | 0.55356 | 0.55356 | 0.0 | 82.57 Neigh | 0.041704 | 0.041704 | 0.041704 | 0.0 | 6.22 Comm | 0.020042 | 0.020042 | 0.020042 | 0.0 | 2.99 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.09 Other | | 0.05437 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 432847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432847 -388.99755 -388.99755 75.752858 96.209457 -0.64746029 131.69658 -388.99755 0 432900 -388.99777 -388.99777 -5.7840777 11.057936 -7.8929592 -20.517209 -388.99777 0 433000 -388.9978 -388.9978 -0.43233117 -0.4821554 -0.40678888 -0.40804922 -388.9978 0 433100 -388.9978 -388.9978 0.10811422 0.1062015 0.11286808 0.10527306 -388.9978 0 433200 -388.9978 -388.9978 0.00031998628 0.013881857 -0.010568435 -0.0023534628 -388.9978 0 433300 -388.9978 -388.9978 0.0022385497 -0.0010170916 0.0055771311 0.0021556095 -388.9978 0 433400 -388.9978 -388.9978 0.00012243398 0.00020347214 9.9089742e-05 6.4740056e-05 -388.9978 0 433500 -388.9978 -388.9978 1.4597292e-06 4.0684158e-07 3.9055753e-07 3.5817886e-06 -388.9978 0 433600 -388.9978 -388.9978 -6.5951813e-08 -5.8433195e-08 -7.9304928e-08 -6.0117316e-08 -388.9978 0 433628 -388.9978 -388.9978 -4.8253072e-09 5.1639328e-09 -2.1765907e-08 2.1260524e-09 -388.9978 0 Loop time of 0.754348 on 1 procs for 781 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997545625 -388.997801687 -388.997801687 Force two-norm initial, final = 0.1993 2.85221e-11 Force max component initial, final = 0.159457 2.63608e-11 Final line search alpha, max atom move = 1 2.63608e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64758 | 0.64758 | 0.64758 | 0.0 | 85.85 Neigh | 0.021523 | 0.021523 | 0.021523 | 0.0 | 2.85 Comm | 0.021326 | 0.021326 | 0.021326 | 0.0 | 2.83 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.10 Other | | 0.06305 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 433628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433628 -389.00041 -389.00041 8.017816 13.921478 -9.6773892 19.80936 -389.00041 0 433700 -389.00042 -389.00042 0.0030726781 0.0021798319 0.0070401017 -1.8992374e-06 -389.00042 0 433800 -389.00042 -389.00042 0.00060132566 0.00074502333 -0.00012655554 0.0011855092 -389.00042 0 433900 -389.00042 -389.00042 -3.3160673e-06 -1.2120166e-05 -6.6299123e-06 8.801876e-06 -389.00042 0 433972 -389.00042 -389.00042 -1.9406072e-05 -1.8423168e-05 -2.230496e-05 -1.7490089e-05 -389.00042 0 Loop time of 0.349459 on 1 procs for 344 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 = -389.000409631 -389.000420308 -389.000420308 Force two-norm initial, final = 0.0334367 4.10945e-08 Force max component initial, final = 0.023989 2.70119e-08 Final line search alpha, max atom move = 1 2.70119e-08 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30693 | 0.30693 | 0.30693 | 0.0 | 87.83 Neigh | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.33 Comm | 0.0095544 | 0.0095544 | 0.0095544 | 0.0 | 2.73 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.10 Other | | 0.03141 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 433972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433972 -389.00473 -389.00473 -59.700061 -69.497504 -17.635455 -91.967223 -389.00473 0 434000 -389.00507 -389.00507 -1.9632996 -2.2238227 -4.8530925 1.1870162 -389.00507 0 434100 -389.00511 -389.00511 1.1775367 0.92756126 1.7997901 0.80525874 -389.00511 0 434200 -389.00511 -389.00511 0.87980827 0.66684843 0.99746844 0.97510795 -389.00511 0 434300 -389.00511 -389.00511 0.66982888 0.81081353 0.3259613 0.87271182 -389.00511 0 434400 -389.00511 -389.00511 0.11674816 0.1549562 0.039500084 0.15578819 -389.00511 0 434500 -389.00511 -389.00511 0.011466904 0.0077919851 0.001316788 0.025291939 -389.00511 0 434600 -389.00511 -389.00511 0.050261302 0.092549977 0.02667469 0.031559238 -389.00511 0 434700 -389.00511 -389.00511 -8.192506e-05 -0.00065430401 0.00043751493 -2.8986095e-05 -389.00511 0 434800 -389.00511 -389.00511 -2.6138922e-09 4.7608263e-06 1.0842562e-05 -1.561123e-05 -389.00511 0 434900 -389.00511 -389.00511 -6.8120123e-09 8.0835079e-08 1.7971663e-08 -1.1924278e-07 -389.00511 0 435000 -389.00511 -389.00511 5.9150989e-09 3.3736027e-09 7.9140146e-09 6.4576795e-09 -389.00511 0 435074 -389.00511 -389.00511 -1.2059994e-09 -5.0974553e-10 -9.9195301e-10 -2.1162996e-09 -389.00511 0 Loop time of 1.04389 on 1 procs for 1102 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004732209 -389.005107838 -389.005107838 Force two-norm initial, final = 0.148052 3.12156e-12 Force max component initial, final = 0.111372 2.56279e-12 Final line search alpha, max atom move = 1 2.56279e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90971 | 0.90971 | 0.90971 | 0.0 | 87.15 Neigh | 0.013496 | 0.013496 | 0.013496 | 0.0 | 1.29 Comm | 0.028847 | 0.028847 | 0.028847 | 0.0 | 2.76 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.10 Other | | 0.09058 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435074 -389.01209 -389.01209 -122.7727 -145.16161 -24.674038 -198.48244 -389.01209 0 435100 -389.01322 -389.01322 -34.220052 -42.734524 -21.147249 -38.778382 -389.01322 0 435200 -389.01335 -389.01335 9.3030572 -3.1013408 19.592979 11.417534 -389.01335 0 435300 -389.01337 -389.01337 2.5950566 0.95559699 0.12589657 6.7036762 -389.01337 0 435400 -389.01337 -389.01337 2.4661744 0.41475329 5.7185284 1.2652414 -389.01337 0 435500 -389.01338 -389.01338 0.37534633 0.62148213 -0.032539421 0.53709627 -389.01338 0 435600 -389.01338 -389.01338 0.010960218 0.16188667 -0.10607964 -0.022926381 -389.01338 0 435700 -389.01338 -389.01338 0.08130956 0.092276535 0.068995587 0.082656557 -389.01338 0 435800 -389.01338 -389.01338 9.8608441e-05 -0.00085286832 0.00021554435 0.00093314929 -389.01338 0 435900 -389.01338 -389.01338 -6.9211022e-09 -6.7065623e-08 -3.1892447e-08 7.8194763e-08 -389.01338 0 436000 -389.01338 -389.01338 -3.5209044e-09 1.5978445e-08 -1.8234672e-08 -8.3064866e-09 -389.01338 0 436060 -389.01338 -389.01338 -5.3949042e-10 -2.2582085e-10 -1.1530107e-09 -2.3963969e-10 -389.01338 0 Loop time of 1.01572 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012092089 -389.013376411 -389.013376411 Force two-norm initial, final = 0.309126 4.24864e-12 Force max component initial, final = 0.240323 1.39549e-12 Final line search alpha, max atom move = 1 1.39549e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84709 | 0.84709 | 0.84709 | 0.0 | 83.40 Neigh | 0.051879 | 0.051879 | 0.051879 | 0.0 | 5.11 Comm | 0.029888 | 0.029888 | 0.029888 | 0.0 | 2.94 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.09 Other | | 0.08575 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436060 -389.02538 -389.02538 -178.89967 -207.55957 -32.059957 -297.07947 -389.02538 0 436100 -389.02774 -389.02774 -35.054131 -42.051069 -32.096881 -31.014444 -389.02774 0 436200 -389.02798 -389.02798 10.308918 5.4043345 4.9172035 20.605217 -389.02798 0 436300 -389.02799 -389.02799 0.23212139 1.2351827 -0.52498379 -0.013834708 -389.02799 0 436400 -389.02799 -389.02799 0.43710395 0.52118042 0.20501465 0.58511678 -389.02799 0 436500 -389.02799 -389.02799 0.00063682747 -0.0020431529 -0.0015028549 0.0054564903 -389.02799 0 436600 -389.02799 -389.02799 -7.8361202e-05 -0.00015259799 -0.0015455459 0.0014630603 -389.02799 0 436700 -389.02799 -389.02799 -0.00012282542 -0.00043175802 -0.00031346781 0.00037674955 -389.02799 0 436800 -389.02799 -389.02799 -8.3854366e-06 -8.4109806e-06 -8.5527428e-06 -8.1925863e-06 -389.02799 0 436900 -389.02799 -389.02799 -6.9783788e-09 -9.3911352e-09 -3.2839655e-09 -8.2600359e-09 -389.02799 0 436978 -389.02799 -389.02799 1.0379638e-08 8.873257e-09 1.8205575e-08 4.060082e-09 -389.02799 0 Loop time of 0.886024 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025378221 -389.027985616 -389.027985616 Force two-norm initial, final = 0.453633 2.51132e-11 Force max component initial, final = 0.359592 2.20232e-11 Final line search alpha, max atom move = 1 2.20232e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76202 | 0.76202 | 0.76202 | 0.0 | 86.00 Neigh | 0.020457 | 0.020457 | 0.020457 | 0.0 | 2.31 Comm | 0.025419 | 0.025419 | 0.025419 | 0.0 | 2.87 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.09 Other | | 0.07713 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436978 -389.04808 -389.04808 -225.55031 -251.62258 -40.658012 -384.37035 -389.04808 0 437000 -389.05136 -389.05136 -55.138813 -33.796888 -49.801598 -81.817954 -389.05136 0 437100 -389.05216 -389.05216 24.266048 30.152218 10.660969 31.984957 -389.05216 0 437200 -389.05217 -389.05217 0.1652538 0.24494214 0.34613273 -0.095313477 -389.05217 0 437300 -389.05217 -389.05217 1.0468511 1.0899636 1.2786698 0.77192001 -389.05217 0 437400 -389.05217 -389.05217 0.00224345 0.16067122 -0.08319857 -0.070742299 -389.05217 0 437500 -389.05217 -389.05217 -0.018269596 -0.017820183 -0.020312629 -0.016675975 -389.05217 0 437600 -389.05217 -389.05217 -1.2793242e-06 7.0412776e-06 -1.4500011e-05 3.6207609e-06 -389.05217 0 437700 -389.05217 -389.05217 -5.9061649e-07 -8.7215255e-06 6.2271377e-06 7.2253834e-07 -389.05217 0 437800 -389.05217 -389.05217 -5.5692217e-09 -5.1829413e-10 -1.2607272e-08 -3.5820993e-09 -389.05217 0 437835 -389.05217 -389.05217 1.3345666e-08 7.013717e-09 1.4786671e-08 1.823661e-08 -389.05217 0 Loop time of 0.847458 on 1 procs for 857 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 = -389.048084458 -389.052171073 -389.052171073 Force two-norm initial, final = 0.574518 3.03799e-11 Force max component initial, final = 0.46504 2.20639e-11 Final line search alpha, max atom move = 1 2.20639e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71509 | 0.71509 | 0.71509 | 0.0 | 84.38 Neigh | 0.034731 | 0.034731 | 0.034731 | 0.0 | 4.10 Comm | 0.025198 | 0.025198 | 0.025198 | 0.0 | 2.97 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.09 Other | | 0.07148 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 437835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437835 -389.08312 -389.08312 -258.92786 -272.25274 -50.396654 -454.13418 -389.08312 0 437900 -389.08818 -389.08818 6.703598 -0.51202347 19.437977 1.1848401 -389.08818 0 438000 -389.08841 -389.08841 5.1367111 6.0273559 13.717067 -4.3342895 -389.08841 0 438100 -389.08842 -389.08842 1.138397 0.51650484 1.6942596 1.2044265 -389.08842 0 438200 -389.08842 -389.08842 -0.046370805 0.85777372 -0.35643531 -0.64045082 -389.08842 0 438300 -389.08842 -389.08842 0.17689063 0.11226307 0.085943669 0.33246517 -389.08842 0 438400 -389.08842 -389.08842 0.13985344 0.20752843 0.30390633 -0.091874433 -389.08842 0 438500 -389.08842 -389.08842 0.12520125 0.12390395 0.11992877 0.13177104 -389.08842 0 438600 -389.08842 -389.08842 -0.0011696826 0.00246024 -0.0020859927 -0.0038832949 -389.08842 0 438700 -389.08842 -389.08842 3.6599749e-05 4.5952263e-05 0.00010004467 -3.6197687e-05 -389.08842 0 438800 -389.08842 -389.08842 1.973086e-07 -4.1377652e-07 -2.136199e-07 1.2193222e-06 -389.08842 0 438900 -389.08842 -389.08842 -2.7337264e-07 -4.3762073e-07 -2.8624651e-07 -9.6250677e-08 -389.08842 0 438913 -389.08842 -389.08842 -9.9795158e-08 -1.0745273e-07 -8.2638871e-08 -1.0929387e-07 -389.08842 0 Loop time of 1.02421 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.083119527 -389.088420053 -389.088420053 Force two-norm initial, final = 0.662423 2.11352e-10 Force max component initial, final = 0.549136 1.32159e-10 Final line search alpha, max atom move = 1 1.32159e-10 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87327 | 0.87327 | 0.87327 | 0.0 | 85.26 Neigh | 0.034335 | 0.034335 | 0.034335 | 0.0 | 3.35 Comm | 0.029358 | 0.029358 | 0.029358 | 0.0 | 2.87 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.09 Other | | 0.08609 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 438913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438913 -389.13127 -389.13127 -274.0753 -266.29477 -59.026347 -496.90479 -389.13127 0 439000 -389.13694 -389.13694 8.0029078 -6.7725842 11.987136 18.794171 -389.13694 0 439100 -389.13705 -389.13705 -0.37397479 -0.023263268 -0.95178116 -0.14687996 -389.13705 0 439200 -389.13705 -389.13705 -0.23955648 -0.59820301 0.27702397 -0.3974904 -389.13705 0 439300 -389.13705 -389.13705 -0.0016639214 -0.15237639 0.50730818 -0.35992355 -389.13705 0 439400 -389.13705 -389.13705 -0.056708813 -0.14347108 0.048237555 -0.074892913 -389.13705 0 439500 -389.13705 -389.13705 -0.062608754 -0.094825182 -0.022335848 -0.070665233 -389.13705 0 439510 -389.13705 -389.13705 -0.11250374 -0.06798232 -0.12824764 -0.14128125 -389.13705 0 Loop time of 0.613456 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 = -389.131265096 -389.137054224 -389.137054224 Force two-norm initial, final = 0.705999 0.000250624 Force max component initial, final = 0.600473 0.000170736 Final line search alpha, max atom move = 1 0.000170736 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49988 | 0.49988 | 0.49988 | 0.0 | 81.49 Neigh | 0.043964 | 0.043964 | 0.043964 | 0.0 | 7.17 Comm | 0.018752 | 0.018752 | 0.018752 | 0.0 | 3.06 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.10 Other | | 0.05016 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 439510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439510 -389.18996 -389.18996 -268.8107 -236.56669 -63.785201 -506.08021 -389.18996 0 439600 -389.19507 -389.19507 -23.221221 -27.940837 -18.771207 -22.951619 -389.19507 0 439700 -389.19535 -389.19535 -0.25841389 -0.64183781 2.5825581 -2.715962 -389.19535 0 439800 -389.19535 -389.19535 -0.46022402 -0.25401273 0.32465653 -1.4513159 -389.19535 0 439900 -389.19535 -389.19535 0.053388118 0.11532596 -0.096182257 0.14102065 -389.19535 0 440000 -389.19535 -389.19535 0.035489675 0.043015619 0.028881179 0.034572227 -389.19535 0 440060 -389.19535 -389.19535 0.0042499579 0.033155813 0.014559775 -0.034965714 -389.19535 0 Loop time of 0.577302 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 = -389.189960208 -389.195353949 -389.195353949 Force two-norm initial, final = 0.700251 6.29807e-05 Force max component initial, final = 0.611169 4.223e-05 Final line search alpha, max atom move = 1 4.223e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48326 | 0.48326 | 0.48326 | 0.0 | 83.71 Neigh | 0.027569 | 0.027569 | 0.027569 | 0.0 | 4.78 Comm | 0.016807 | 0.016807 | 0.016807 | 0.0 | 2.91 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.09 Other | | 0.04902 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 63 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 : 440060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440060 -389.25356 -389.25356 -246.2001 -192.63625 -63.231697 -482.73237 -389.25356 0 440100 -389.25732 -389.25732 -8.8907662 8.0035523 6.1546211 -40.830472 -389.25732 0 440200 -389.25785 -389.25785 9.9438174 -1.7708662 18.847704 12.754615 -389.25785 0 440300 -389.25788 -389.25788 1.8586647 -0.40234047 1.9630066 4.015328 -389.25788 0 440400 -389.25789 -389.25789 2.7489314 2.6557899 0.60553346 4.9854709 -389.25789 0 440500 -389.25792 -389.25792 -1.126741 -0.05200327 -0.30788869 -3.0203309 -389.25792 0 440600 -389.25792 -389.25792 -0.016409897 -0.013527116 -0.0052717153 -0.03043086 -389.25792 0 440700 -389.25792 -389.25792 -0.022953205 -0.018474134 0.01578128 -0.06616676 -389.25792 0 440800 -389.25792 -389.25792 -0.0010651623 -0.001737665 -0.0016250451 0.00016722309 -389.25792 0 440850 -389.25792 -389.25792 -4.8226954e-09 -1.2648086e-06 1.5035867e-06 -2.5324614e-07 -389.25792 0 Loop time of 0.804432 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.253556012 -389.25791551 -389.25791551 Force two-norm initial, final = 0.651567 2.21111e-08 Force max component initial, final = 0.582628 5.16782e-09 Final line search alpha, max atom move = 0.5 2.58391e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64601 | 0.64601 | 0.64601 | 0.0 | 80.31 Neigh | 0.066847 | 0.066847 | 0.066847 | 0.0 | 8.31 Comm | 0.025273 | 0.025273 | 0.025273 | 0.0 | 3.14 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.09 Other | | 0.06546 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440850 -389.3148 -389.3148 -211.64966 -145.08078 -57.399065 -432.46912 -389.3148 0 440900 -389.31765 -389.31765 -9.576859 -6.0104437 -11.992487 -10.727646 -389.31765 0 441000 -389.31787 -389.31787 -0.95937366 4.3926373 -5.9590284 -1.3117299 -389.31787 0 441100 -389.31787 -389.31787 0.12174384 0.24287219 -0.029953916 0.15231326 -389.31787 0 441200 -389.31788 -389.31788 0.13267758 0.40698807 -0.12208905 0.11313371 -389.31788 0 441300 -389.31788 -389.31788 0.6592294 0.43903233 0.76706631 0.77158955 -389.31788 0 441400 -389.31788 -389.31788 0.0078576567 0.0044902602 0.0049678256 0.014114884 -389.31788 0 441500 -389.31788 -389.31788 0.0050214397 -0.006643433 3.3777557e-05 0.021673974 -389.31788 0 441600 -389.31788 -389.31788 0.00016243168 4.4507494e-05 0.00013548332 0.00030730423 -389.31788 0 441700 -389.31788 -389.31788 -2.0712507e-06 -4.1713967e-06 -3.8316283e-06 1.7892731e-06 -389.31788 0 441733 -389.31788 -389.31788 -2.0056189e-08 -4.042873e-08 -2.3761101e-08 4.0212639e-09 -389.31788 0 Loop time of 0.871528 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 = -389.314803944 -389.317875502 -389.317875502 Force two-norm initial, final = 0.570947 2.87732e-10 Force max component initial, final = 0.521699 8.29092e-11 Final line search alpha, max atom move = 1 8.29092e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73556 | 0.73556 | 0.73556 | 0.0 | 84.40 Neigh | 0.034426 | 0.034426 | 0.034426 | 0.0 | 3.95 Comm | 0.025565 | 0.025565 | 0.025565 | 0.0 | 2.93 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.10 Other | | 0.07496 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 441733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441733 -389.36654 -389.36654 -169.68061 -100.63248 -46.416891 -361.99246 -389.36654 0 441800 -389.36832 -389.36832 -23.092735 -19.417483 -22.516874 -27.343849 -389.36832 0 441900 -389.36839 -389.36839 -0.2770853 -0.98768763 0.82203786 -0.66560614 -389.36839 0 442000 -389.36839 -389.36839 -0.084004617 -0.26924739 -0.094275872 0.11150941 -389.36839 0 442100 -389.36839 -389.36839 0.0074995351 0.0046456135 0.0031724878 0.014680504 -389.36839 0 442200 -389.36839 -389.36839 0.00039002897 0.00037889778 0.00039345443 0.00039773469 -389.36839 0 442300 -389.36839 -389.36839 -0.00015999308 -0.00029250614 -0.00067939077 0.00049191766 -389.36839 0 442400 -389.36839 -389.36839 -5.5774947e-05 1.6725618e-05 2.2331375e-05 -0.00020638183 -389.36839 0 442500 -389.36839 -389.36839 2.2109783e-06 3.4561673e-06 2.410398e-06 7.6636958e-07 -389.36839 0 442569 -389.36839 -389.36839 -9.9823371e-09 -4.4211975e-09 3.8787412e-09 -2.9404555e-08 -389.36839 0 Loop time of 0.802745 on 1 procs for 836 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 = -389.366537793 -389.368385593 -389.368385593 Force two-norm initial, final = 0.468282 4.02249e-11 Force max component initial, final = 0.436503 3.54621e-11 Final line search alpha, max atom move = 1 3.54621e-11 Iterations, force evaluations = 836 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68286 | 0.68286 | 0.68286 | 0.0 | 85.07 Neigh | 0.027334 | 0.027334 | 0.027334 | 0.0 | 3.41 Comm | 0.023212 | 0.023212 | 0.023212 | 0.0 | 2.89 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.10 Other | | 0.0684 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 442569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442569 -389.40294 -389.40294 -125.52244 -66.303492 -31.897555 -278.36628 -389.40294 0 442600 -389.4037 -389.4037 16.062402 15.947893 14.659508 17.579806 -389.4037 0 442700 -389.40383 -389.40383 0.55161542 2.1090578 -0.79058018 0.33636859 -389.40383 0 442800 -389.40383 -389.40383 -0.40461388 -0.60700723 -0.025403525 -0.58143087 -389.40383 0 442900 -389.40383 -389.40383 -0.10266162 -0.09061917 -0.11910742 -0.098258254 -389.40383 0 443000 -389.40383 -389.40383 -0.21234421 -0.11403152 -0.31945092 -0.20355019 -389.40383 0 443100 -389.40383 -389.40383 -0.0009118452 0.0010936344 -0.0028981882 -0.00093098182 -389.40383 0 443200 -389.40383 -389.40383 -0.056412725 -0.056957286 -0.041929566 -0.070351321 -389.40383 0 443300 -389.40383 -389.40383 -0.00070781067 -0.00011825961 -0.0013626432 -0.00064252914 -389.40383 0 443400 -389.40383 -389.40383 -6.1049354e-06 -2.206191e-05 -1.9300619e-05 2.3047723e-05 -389.40383 0 443404 -389.40383 -389.40383 -6.4706807e-08 5.1003533e-07 -6.5973112e-07 -4.4424628e-08 -389.40383 0 Loop time of 0.820376 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 = -389.402943561 -389.403833271 -389.403833271 Force two-norm initial, final = 0.353779 6.45918e-09 Force max component initial, final = 0.33556 1.55013e-09 Final line search alpha, max atom move = 1 1.55013e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69139 | 0.69139 | 0.69139 | 0.0 | 84.28 Neigh | 0.033364 | 0.033364 | 0.033364 | 0.0 | 4.07 Comm | 0.024297 | 0.024297 | 0.024297 | 0.0 | 2.96 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.09 Other | | 0.07036 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 84 Dangerous builds = 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 : 443404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443404 -389.42025 -389.42025 -80.189484 -41.366852 -15.955042 -183.24656 -389.42025 0 443500 -389.42052 -389.42052 0.7938918 -4.0872919 1.9883474 4.4806199 -389.42052 0 443600 -389.42053 -389.42053 -0.37911539 -0.17708393 -0.59352758 -0.36673467 -389.42053 0 443700 -389.42053 -389.42053 -0.63306744 -0.2741329 -0.65387142 -0.97119799 -389.42053 0 443800 -389.42053 -389.42053 -0.0038275887 -0.027971965 0.042833021 -0.026343822 -389.42053 0 443900 -389.42053 -389.42053 -0.054640792 -0.1066911 -0.048175614 -0.0090556632 -389.42053 0 444000 -389.42053 -389.42053 0.0017206566 0.0025283429 -0.00071622101 0.003349848 -389.42053 0 444100 -389.42053 -389.42053 0.0014291215 0.0021782969 0.0023791473 -0.00027007978 -389.42053 0 444200 -389.42053 -389.42053 4.1827214e-05 3.9493042e-05 4.4515965e-05 4.1472635e-05 -389.42053 0 444300 -389.42053 -389.42053 1.6204742e-07 1.9936422e-07 1.864122e-07 1.0036585e-07 -389.42053 0 444400 -389.42053 -389.42053 5.7860004e-10 1.7535985e-10 2.9996805e-10 1.2604722e-09 -389.42053 0 444434 -389.42053 -389.42053 -1.0537284e-08 -1.515362e-08 -7.4831876e-09 -8.9750447e-09 -389.42053 0 Loop time of 1.0007 on 1 procs for 1030 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 = -389.42025451 -389.420528896 -389.420528896 Force two-norm initial, final = 0.229381 2.33053e-11 Force max component initial, final = 0.220848 1.82599e-11 Final line search alpha, max atom move = 1 1.82599e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86278 | 0.86278 | 0.86278 | 0.0 | 86.22 Neigh | 0.021508 | 0.021508 | 0.021508 | 0.0 | 2.15 Comm | 0.028337 | 0.028337 | 0.028337 | 0.0 | 2.83 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.09 Other | | 0.08696 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 444434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444434 -389.41685 -389.41685 -32.327265 -17.034403 -0.35942819 -79.587964 -389.41685 0 444500 -389.41689 -389.41689 6.4954819 4.2484243 9.0089226 6.2290986 -389.41689 0 444600 -389.41689 -389.41689 0.29051003 0.53266573 0.2381523 0.10071208 -389.41689 0 444700 -389.41689 -389.41689 0.00074662862 0.0026321222 -0.0033240431 0.0029318068 -389.41689 0 444800 -389.41689 -389.41689 5.402499e-06 -6.9736438e-05 6.1697775e-05 2.424616e-05 -389.41689 0 444900 -389.41689 -389.41689 -9.7006775e-08 -7.5813722e-10 -3.5725761e-07 6.6995422e-08 -389.41689 0 445000 -389.41689 -389.41689 -3.1799799e-09 -1.3208848e-08 8.3300569e-09 -4.6611484e-09 -389.41689 0 445048 -389.41689 -389.41689 1.0920718e-09 7.0702763e-10 1.0630442e-09 1.5061434e-09 -389.41689 0 Loop time of 0.56694 on 1 procs for 614 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 = -389.416850031 -389.41688921 -389.41688921 Force two-norm initial, final = 0.099462 2.5879e-12 Force max component initial, final = 0.0959065 1.81504e-12 Final line search alpha, max atom move = 1 1.81504e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49043 | 0.49043 | 0.49043 | 0.0 | 86.51 Neigh | 0.010469 | 0.010469 | 0.010469 | 0.0 | 1.85 Comm | 0.015922 | 0.015922 | 0.015922 | 0.0 | 2.81 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.10 Other | | 0.04946 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 445048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445048 -389.39344 -389.39344 16.563562 10.543197 13.38752 25.759968 -389.39344 0 445100 -389.39362 -389.39362 -0.011340522 -0.13923688 0.063311931 0.041903377 -389.39362 0 445200 -389.39362 -389.39362 -0.00020823239 -0.030116528 0.049758738 -0.020266908 -389.39362 0 445300 -389.39362 -389.39362 0.00032198685 -0.0042632211 0.012920484 -0.0076913028 -389.39362 0 445400 -389.39362 -389.39362 0.0091418884 0.0053325887 0.02101264 0.0010804364 -389.39362 0 445500 -389.39362 -389.39362 -0.0014114433 -0.0034149549 -0.00059943042 -0.00021994442 -389.39362 0 445600 -389.39362 -389.39362 3.5576442e-05 9.9016809e-05 6.186247e-06 1.5262719e-06 -389.39362 0 445700 -389.39362 -389.39362 -8.4132302e-08 -5.5390218e-08 -8.7305585e-08 -1.097011e-07 -389.39362 0 445800 -389.39362 -389.39362 4.9876102e-08 8.4583685e-08 3.8232099e-08 2.6812521e-08 -389.39362 0 445831 -389.39362 -389.39362 3.9614188e-08 3.7214918e-08 5.1252107e-08 3.0375541e-08 -389.39362 0 Loop time of 0.736016 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393439 -389.393623695 -389.393623695 Force two-norm initial, final = 0.0617901 8.52645e-11 Force max component initial, final = 0.0310403 6.17593e-11 Final line search alpha, max atom move = 1 6.17593e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64079 | 0.64079 | 0.64079 | 0.0 | 87.06 Neigh | 0.0092473 | 0.0092473 | 0.0092473 | 0.0 | 1.26 Comm | 0.020562 | 0.020562 | 0.020562 | 0.0 | 2.79 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.10 Other | | 0.06452 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 445831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445831 -389.35309 -389.35309 63.968688 41.224218 24.142409 126.53944 -389.35309 0 445900 -389.35373 -389.35373 -1.4284168 -4.1675395 0.67474263 -0.79245341 -389.35373 0 446000 -389.35375 -389.35375 0.3814178 0.36839123 0.37737025 0.3984919 -389.35375 0 446100 -389.35375 -389.35375 0.4796011 0.79425728 0.19205993 0.4524861 -389.35375 0 446200 -389.35375 -389.35375 0.050436422 0.39771476 0.6976468 -0.9440523 -389.35375 0 446300 -389.35375 -389.35375 -0.0065764212 -0.013097724 -0.0022038828 -0.004427657 -389.35375 0 446400 -389.35375 -389.35375 0.00011807421 7.5196599e-05 -0.00025240013 0.00053142616 -389.35375 0 446463 -389.35375 -389.35375 3.5664519e-07 -5.891272e-07 5.3297304e-06 -3.6706676e-06 -389.35375 0 Loop time of 0.620009 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35308801 -389.353746673 -389.353746673 Force two-norm initial, final = 0.182411 1.2413e-08 Force max component initial, final = 0.152484 6.42339e-09 Final line search alpha, max atom move = 1 6.42339e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52374 | 0.52374 | 0.52374 | 0.0 | 84.47 Neigh | 0.024079 | 0.024079 | 0.024079 | 0.0 | 3.88 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 2.92 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.10 Other | | 0.05334 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 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 : 446463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446463 -389.30074 -389.30074 111.14744 80.184191 32.184744 221.07338 -389.30074 0 446500 -389.30202 -389.30202 -24.992938 -37.460256 -14.414693 -23.103866 -389.30202 0 446600 -389.30212 -389.30212 -1.4922807 3.5116716 -0.76268267 -7.2258312 -389.30212 0 446700 -389.30212 -389.30212 -1.5566681 -1.6768612 -1.6803456 -1.3127975 -389.30212 0 446800 -389.30212 -389.30212 -0.18529819 -0.20825453 -0.24840548 -0.099234563 -389.30212 0 446900 -389.30212 -389.30212 7.4962395e-05 -0.0014569513 -0.00073088513 0.0024127236 -389.30212 0 447000 -389.30212 -389.30212 4.1719597e-06 7.9479791e-06 2.840102e-06 1.727798e-06 -389.30212 0 447100 -389.30212 -389.30212 -7.1787971e-09 -4.9825915e-09 -3.32149e-09 -1.323231e-08 -389.30212 0 447191 -389.30212 -389.30212 -1.3672513e-08 5.7139934e-09 -1.8958711e-08 -2.777282e-08 -389.30212 0 Loop time of 0.703013 on 1 procs for 728 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.300737964 -389.302121906 -389.302121906 Force two-norm initial, final = 0.306262 4.18186e-11 Force max component initial, final = 0.266434 3.3469e-11 Final line search alpha, max atom move = 1 3.3469e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60338 | 0.60338 | 0.60338 | 0.0 | 85.83 Neigh | 0.019248 | 0.019248 | 0.019248 | 0.0 | 2.74 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 2.82 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.09 Other | | 0.05978 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 447191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447191 -389.25672 -389.25672 165.08814 63.514893 96.760259 334.98928 -389.25672 0 447200 -389.25765 -389.25765 -44.483214 -112.14434 -98.437919 77.132622 -389.25765 0 447300 -389.25835 -389.25835 7.8295512 -3.8465831 16.910221 10.425016 -389.25835 0 447400 -389.25837 -389.25837 2.557555 6.2896031 -0.061997738 1.4450596 -389.25837 0 447500 -389.25838 -389.25838 2.0202554 2.2413049 0.064893456 3.7545678 -389.25838 0 447600 -389.25839 -389.25839 5.599307 5.3733574 6.5369684 4.8875953 -389.25839 0 447700 -389.25839 -389.25839 0.00057508259 0.0010532237 -0.00087535063 0.0015473747 -389.25839 0 447800 -389.25839 -389.25839 1.6166012e-05 -0.00022822825 0.00054081607 -0.00026408977 -389.25839 0 447897 -389.25839 -389.25839 4.8298441e-09 6.8665733e-08 -1.2553799e-07 7.1361788e-08 -389.25839 0 Loop time of 0.724798 on 1 procs for 706 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 = -389.256722741 -389.258387899 -389.258387899 Force two-norm initial, final = 0.438125 9.92897e-10 Force max component initial, final = 0.403814 2.11332e-10 Final line search alpha, max atom move = 0.5 1.05666e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60068 | 0.60068 | 0.60068 | 0.0 | 82.88 Neigh | 0.041759 | 0.041759 | 0.041759 | 0.0 | 5.76 Comm | 0.02167 | 0.02167 | 0.02167 | 0.0 | 2.99 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.09 Other | | 0.05989 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 447897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447897 -389.19589 -389.19589 176.83246 145.57139 45.328001 339.59798 -389.19589 0 447900 -389.19612 -389.19612 317.96938 306.81663 300.02551 347.06599 -389.19612 0 448000 -389.19884 -389.19884 2.0983694 1.1181638 -0.081089512 5.2580339 -389.19884 0 448100 -389.19886 -389.19886 1.8490212 -0.22883984 3.4457723 2.330131 -389.19886 0 448200 -389.19886 -389.19886 2.035898 2.167273 0.39355819 3.5468629 -389.19886 0 448300 -389.19886 -389.19886 -0.028807449 0.10512901 0.16497447 -0.35652583 -389.19886 0 448400 -389.19886 -389.19886 0.00061627664 0.0050962571 0.0012253701 -0.0044727973 -389.19886 0 448500 -389.19886 -389.19886 -6.1570391e-05 -0.00013834306 0.00013188475 -0.00017825286 -389.19886 0 448600 -389.19886 -389.19886 1.2411023e-06 1.7440174e-06 1.3540817e-06 6.2520769e-07 -389.19886 0 448700 -389.19886 -389.19886 -8.1711162e-09 -3.7272029e-08 5.510999e-08 -4.235131e-08 -389.19886 0 448711 -389.19886 -389.19886 -2.3143924e-09 -5.7752005e-09 -1.7278035e-09 5.5982689e-10 -389.19886 0 Loop time of 0.781492 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.195890126 -389.198862819 -389.198862819 Force two-norm initial, final = 0.471873 2.11195e-11 Force max component initial, final = 0.4095 6.96652e-12 Final line search alpha, max atom move = 1 6.96652e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65711 | 0.65711 | 0.65711 | 0.0 | 84.08 Neigh | 0.03653 | 0.03653 | 0.03653 | 0.0 | 4.67 Comm | 0.022566 | 0.022566 | 0.022566 | 0.0 | 2.89 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.09 Other | | 0.06445 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 83 Dangerous builds = 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 : 448711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448711 -389.13881 -389.13881 210.90869 189.4047 44.528683 398.79269 -389.13881 0 448800 -389.14261 -389.14261 10.824915 11.45123 12.746201 8.2773126 -389.14261 0 448900 -389.14266 -389.14266 -0.55800252 -0.49924898 -0.82070012 -0.35405845 -389.14266 0 449000 -389.14266 -389.14266 0.1048546 0.31878406 0.23746769 -0.24168794 -389.14266 0 449100 -389.14266 -389.14266 0.20148897 0.31787428 0.016296012 0.27029662 -389.14266 0 449200 -389.14266 -389.14266 0.017883482 0.0157891 0.023418109 0.014443237 -389.14266 0 449300 -389.14266 -389.14266 8.6498432e-05 0.00078127457 -0.00034130626 -0.00018047302 -389.14266 0 449400 -389.14266 -389.14266 -2.0110449e-05 -2.2963613e-05 -1.802135e-05 -1.9346383e-05 -389.14266 0 449500 -389.14266 -389.14266 -1.4966139e-08 -2.3632297e-09 -8.873305e-08 4.6197864e-08 -389.14266 0 449506 -389.14266 -389.14266 8.9589599e-09 3.6464901e-08 -2.4630524e-08 1.5042503e-08 -389.14266 0 Loop time of 0.771356 on 1 procs for 795 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 = -389.138805949 -389.142659267 -389.142659267 Force two-norm initial, final = 0.557065 5.93711e-11 Force max component initial, final = 0.481068 4.40061e-11 Final line search alpha, max atom move = 1 4.40061e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64884 | 0.64884 | 0.64884 | 0.0 | 84.12 Neigh | 0.035096 | 0.035096 | 0.035096 | 0.0 | 4.55 Comm | 0.022551 | 0.022551 | 0.022551 | 0.0 | 2.92 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.09 Other | | 0.06401 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 89 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 : 449506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449506 -389.09086 -389.09086 230.81599 222.97855 39.930709 429.5387 -389.09086 0 449600 -389.09513 -389.09513 2.8711325 -3.0693014 7.0476262 4.6350729 -389.09513 0 449700 -389.09515 -389.09515 3.6410207 1.4961526 9.335703 0.091206341 -389.09515 0 449800 -389.09516 -389.09516 2.1621004 4.2268996 2.5114359 -0.25203441 -389.09516 0 449900 -389.09516 -389.09516 0.002369365 0.04440689 -0.076824297 0.039525501 -389.09516 0 450000 -389.09516 -389.09516 -0.00041758711 0.0050627623 0.002327404 -0.0086429276 -389.09516 0 450100 -389.09516 -389.09516 -4.9219181e-05 -3.6564565e-05 0.00044317578 -0.00055426876 -389.09516 0 450200 -389.09516 -389.09516 -3.1220263e-05 -2.8540729e-05 1.0176017e-05 -7.5296076e-05 -389.09516 0 450300 -389.09516 -389.09516 -6.5647227e-08 2.9439313e-08 -8.6095913e-08 -1.4028508e-07 -389.09516 0 450386 -389.09516 -389.09516 -1.6739333e-09 -6.3151918e-09 1.531144e-09 -2.3775194e-10 -389.09516 0 Loop time of 0.892216 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.090864164 -389.095162169 -389.095162169 Force two-norm initial, final = 0.605392 9.3253e-12 Force max component initial, final = 0.518412 7.6251e-12 Final line search alpha, max atom move = 1 7.6251e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74613 | 0.74613 | 0.74613 | 0.0 | 83.63 Neigh | 0.043167 | 0.043167 | 0.043167 | 0.0 | 4.84 Comm | 0.026431 | 0.026431 | 0.026431 | 0.0 | 2.96 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.09 Other | | 0.07554 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 450386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450386 -389.05546 -389.05546 232.21493 238.17192 32.745942 425.72692 -389.05546 0 450400 -389.05854 -389.05854 -10.687469 -4.559924 -5.1197228 -22.382762 -389.05854 0 450500 -389.05949 -389.05949 5.9133054 6.1754721 0.72675633 10.837688 -389.05949 0 450600 -389.0595 -389.0595 0.5876363 -0.87543213 1.4149719 1.2233691 -389.0595 0 450700 -389.05951 -389.05951 1.524453 2.0450739 2.5188567 0.0094284724 -389.05951 0 450800 -389.05951 -389.05951 0.073115078 0.082176384 0.058330126 0.078838725 -389.05951 0 450900 -389.05951 -389.05951 0.0002143686 0.0023167654 -0.0024051583 0.00073149864 -389.05951 0 451000 -389.05951 -389.05951 8.6599046e-06 1.9309824e-05 0.00011233007 -0.00010566018 -389.05951 0 451100 -389.05951 -389.05951 -9.0328782e-08 2.2690395e-06 -4.8615318e-07 -2.0538727e-06 -389.05951 0 451200 -389.05951 -389.05951 -2.3753534e-08 -2.018981e-08 -2.239664e-08 -2.8674152e-08 -389.05951 0 451228 -389.05951 -389.05951 -5.1691095e-09 -6.5375593e-09 -5.3676868e-09 -3.6020825e-09 -389.05951 0 Loop time of 0.89532 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 = -389.055455376 -389.059510237 -389.059510237 Force two-norm initial, final = 0.606218 1.33661e-11 Force max component initial, final = 0.514103 7.89791e-12 Final line search alpha, max atom move = 1 7.89791e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75603 | 0.75603 | 0.75603 | 0.0 | 84.44 Neigh | 0.035114 | 0.035114 | 0.035114 | 0.0 | 3.92 Comm | 0.025889 | 0.025889 | 0.025889 | 0.0 | 2.89 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.10 Other | | 0.07723 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 451228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451228 -389.03298 -389.03298 212.66111 228.52685 24.442521 385.01396 -389.03298 0 451300 -389.03597 -389.03597 2.5534593 -3.9553315 7.7138787 3.9018307 -389.03597 0 451400 -389.0361 -389.0361 -0.76386097 0.17260693 2.6859136 -5.1501034 -389.0361 0 451500 -389.0361 -389.0361 0.32915475 0.19290503 0.34435401 0.45020521 -389.0361 0 451600 -389.0361 -389.0361 0.0027665202 -0.017117616 0.0079467192 0.017470458 -389.0361 0 451694 -389.0361 -389.0361 0.020330684 0.019147564 0.021431268 0.020413221 -389.0361 0 Loop time of 0.476673 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 = -389.032982219 -389.036104126 -389.036104126 Force two-norm initial, final = 0.553528 4.26387e-05 Force max component initial, final = 0.465212 2.59158e-05 Final line search alpha, max atom move = 1 2.59158e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3885 | 0.3885 | 0.3885 | 0.0 | 81.50 Neigh | 0.034641 | 0.034641 | 0.034641 | 0.0 | 7.27 Comm | 0.014608 | 0.014608 | 0.014608 | 0.0 | 3.06 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.09 Other | | 0.03841 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 451694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451694 -389.02129 -389.02129 172.7442 191.51925 16.106319 310.60702 -389.02129 0 451700 -389.02213 -389.02213 -93.921218 -79.328332 -247.06732 44.631991 -389.02213 0 451800 -389.02312 -389.02312 -0.60339129 0.96519735 -0.081570093 -2.6938011 -389.02312 0 451900 -389.02313 -389.02313 0.10987615 0.47949796 0.0089932685 -0.15886279 -389.02313 0 452000 -389.02313 -389.02313 0.44358647 0.75095329 0.57323521 0.0065709213 -389.02313 0 452100 -389.02313 -389.02313 0.0033081817 -0.19434457 0.16961423 0.034654886 -389.02313 0 452200 -389.02313 -389.02313 -0.0039697168 -0.0040604911 -0.0030238335 -0.0048248258 -389.02313 0 452209 -389.02313 -389.02313 0.0036498731 -0.0013915653 0.0001950841 0.0121461 -389.02313 0 Loop time of 0.487358 on 1 procs for 515 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 = -389.021285461 -389.023126491 -389.023126491 Force two-norm initial, final = 0.449148 1.71001e-05 Force max component initial, final = 0.375509 1.46834e-05 Final line search alpha, max atom move = 1 1.46834e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40943 | 0.40943 | 0.40943 | 0.0 | 84.01 Neigh | 0.023625 | 0.023625 | 0.023625 | 0.0 | 4.85 Comm | 0.014196 | 0.014196 | 0.014196 | 0.0 | 2.91 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.09 Other | | 0.03958 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 452209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452209 -389.01719 -389.01719 118.88361 132.49043 8.7548439 215.40555 -389.01719 0 452300 -389.01782 -389.01782 5.3668546 -3.1767429 16.242443 3.0348639 -389.01782 0 452400 -389.01792 -389.01792 2.3028639 2.3201565 2.0905594 2.4978759 -389.01792 0 452500 -389.01792 -389.01792 -0.027758554 0.0036134287 -0.077299596 -0.0095894964 -389.01792 0 452600 -389.01792 -389.01792 -0.0022216 -3.9569352e-05 0.001959944 -0.0085851747 -389.01792 0 452700 -389.01792 -389.01792 -0.00015799059 -0.00020101373 -0.00013388497 -0.00013907306 -389.01792 0 452800 -389.01792 -389.01792 -3.1525977e-07 -9.312197e-07 -4.9051334e-07 4.7595371e-07 -389.01792 0 452900 -389.01792 -389.01792 -4.3404289e-09 -6.3949635e-09 -4.1986296e-09 -2.4276935e-09 -389.01792 0 452902 -389.01792 -389.01792 4.7747736e-10 1.1769813e-08 -1.5004381e-08 4.6669999e-09 -389.01792 0 Loop time of 0.717987 on 1 procs for 693 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01718745 -389.017918685 -389.017918685 Force two-norm initial, final = 0.309706 2.3869e-11 Force max component initial, final = 0.260526 1.81549e-11 Final line search alpha, max atom move = 1 1.81549e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57246 | 0.57246 | 0.57246 | 0.0 | 79.73 Neigh | 0.065478 | 0.065478 | 0.065478 | 0.0 | 9.12 Comm | 0.022317 | 0.022317 | 0.022317 | 0.0 | 3.11 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.09 Other | | 0.05695 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452902 -389.01824 -389.01824 57.501114 59.236063 2.3327363 110.93454 -389.01824 0 453000 -389.01835 -389.01835 0.093352423 -1.5820983 -0.15509233 2.0172479 -389.01835 0 453100 -389.01835 -389.01835 -0.80326801 -2.0226217 0.74967544 -1.1368578 -389.01835 0 453200 -389.01835 -389.01835 -0.22364479 -0.24903978 -0.12083763 -0.30105698 -389.01835 0 453300 -389.01835 -389.01835 -0.34367474 -0.39102274 -0.32533255 -0.31466893 -389.01835 0 453400 -389.01835 -389.01835 -0.0085206164 -0.0060475879 -0.018041903 -0.0014723583 -389.01835 0 453500 -389.01835 -389.01835 -8.4711732e-07 -1.0981257e-05 2.8922233e-05 -2.0482329e-05 -389.01835 0 453600 -389.01835 -389.01835 -2.0816427e-07 -1.3626731e-06 1.0086655e-05 -9.3484748e-06 -389.01835 0 453700 -389.01835 -389.01835 1.9721165e-07 1.9211473e-07 2.1242387e-07 1.8709635e-07 -389.01835 0 453719 -389.01835 -389.01835 -2.5438958e-08 -4.0740586e-08 -2.4893466e-08 -1.0682822e-08 -389.01835 0 Loop time of 0.800667 on 1 procs for 817 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 = -389.018239031 -389.018348655 -389.018348655 Force two-norm initial, final = 0.152816 6.07499e-11 Force max component initial, final = 0.134209 4.92918e-11 Final line search alpha, max atom move = 1 4.92918e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69837 | 0.69837 | 0.69837 | 0.0 | 87.22 Neigh | 0.010628 | 0.010628 | 0.010628 | 0.0 | 1.33 Comm | 0.021837 | 0.021837 | 0.021837 | 0.0 | 2.73 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.10 Other | | 0.06891 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 453719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453719 -389.02338 -389.02338 -6.4918687 -19.802209 -3.0069896 3.3335928 -389.02338 0 453800 -389.02346 -389.02346 0.93957377 1.1821012 1.0469408 0.58967939 -389.02346 0 453900 -389.02346 -389.02346 0.10908455 0.086092059 0.12387497 0.11728663 -389.02346 0 454000 -389.02346 -389.02346 -1.5762964e-05 -0.00098519461 0.00053014418 0.00040776154 -389.02346 0 454100 -389.02346 -389.02346 -2.0659827e-07 -4.8412307e-08 -3.369472e-07 -2.3443531e-07 -389.02346 0 454200 -389.02346 -389.02346 2.9356681e-09 2.0069795e-08 1.7600936e-08 -2.8863727e-08 -389.02346 0 454278 -389.02346 -389.02346 -1.9617687e-08 -2.8630214e-08 -3.3573607e-08 3.3507603e-09 -389.02346 0 Loop time of 0.531949 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023383511 -389.023457968 -389.023457968 Force two-norm initial, final = 0.0359074 5.37406e-11 Force max component initial, final = 0.0239596 4.06202e-11 Final line search alpha, max atom move = 1 4.06202e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46697 | 0.46697 | 0.46697 | 0.0 | 87.78 Neigh | 0.0041261 | 0.0041261 | 0.0041261 | 0.0 | 0.78 Comm | 0.014408 | 0.014408 | 0.014408 | 0.0 | 2.71 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.09 Other | | 0.04585 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 454278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454278 -389.03302 -389.03302 -68.356632 -95.552316 -6.7613874 -102.75619 -389.03302 0 454300 -389.03351 -389.03351 12.216641 10.878586 13.619143 12.152192 -389.03351 0 454400 -389.0336 -389.0336 3.0457822 2.486857 2.0551074 4.5953822 -389.0336 0 454500 -389.03361 -389.03361 0.50619299 -0.21808001 0.52029248 1.2163665 -389.03361 0 454600 -389.03361 -389.03361 0.59687834 1.2663364 0.13904071 0.38525792 -389.03361 0 454700 -389.03361 -389.03361 -0.037119373 -0.028245189 -0.031400131 -0.0517128 -389.03361 0 454800 -389.03361 -389.03361 -0.00050946112 -0.00061019622 0.00012639571 -0.0010445829 -389.03361 0 454900 -389.03361 -389.03361 -2.7258131e-06 -4.77894e-06 -1.4282344e-06 -1.970265e-06 -389.03361 0 455000 -389.03361 -389.03361 -3.1717559e-06 -2.8615813e-06 -6.8225806e-06 1.6889408e-07 -389.03361 0 455092 -389.03361 -389.03361 2.726781e-09 1.0232525e-09 8.2742264e-09 -1.1171361e-09 -389.03361 0 Loop time of 0.764463 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.033019887 -389.033609514 -389.033609514 Force two-norm initial, final = 0.179885 1.28557e-11 Force max component initial, final = 0.124324 1.00082e-11 Final line search alpha, max atom move = 1 1.00082e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6661 | 0.6661 | 0.6661 | 0.0 | 87.13 Neigh | 0.011575 | 0.011575 | 0.011575 | 0.0 | 1.51 Comm | 0.020961 | 0.020961 | 0.020961 | 0.0 | 2.74 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.09 Other | | 0.06496 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 455092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455092 -389.04874 -389.04874 -124.59255 -161.18011 -10.24374 -202.35381 -389.04874 0 455100 -389.04965 -389.04965 -21.470975 -142.66738 -17.6034 95.857853 -389.04965 0 455200 -389.05025 -389.05025 1.8022985 1.8411096 1.8046327 1.7611532 -389.05025 0 455300 -389.05026 -389.05026 0.99659588 0.91199045 1.5333344 0.54446283 -389.05026 0 455400 -389.05026 -389.05026 0.0095444927 0.012046465 0.0031867092 0.013400304 -389.05026 0 455500 -389.05026 -389.05026 0.012879404 0.016192778 0.014672779 0.0077726561 -389.05026 0 455600 -389.05026 -389.05026 5.6858483e-07 3.5964777e-08 1.5218088e-06 1.4798088e-07 -389.05026 0 455700 -389.05026 -389.05026 -7.4483691e-09 -1.4790964e-09 -2.2359685e-08 1.4936744e-09 -389.05026 0 455743 -389.05026 -389.05026 2.1911179e-09 2.6290036e-09 3.0605089e-09 8.8384105e-10 -389.05026 0 Loop time of 0.668713 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048739886 -389.050258555 -389.050258555 Force two-norm initial, final = 0.32578 9.87163e-12 Force max component initial, final = 0.244779 3.70047e-12 Final line search alpha, max atom move = 1 3.70047e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57108 | 0.57108 | 0.57108 | 0.0 | 85.40 Neigh | 0.020511 | 0.020511 | 0.020511 | 0.0 | 3.07 Comm | 0.019024 | 0.019024 | 0.019024 | 0.0 | 2.84 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.10 Other | | 0.05734 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 455743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455743 -389.07272 -389.07272 -171.31498 -209.79512 -14.66989 -289.47993 -389.07272 0 455800 -389.07518 -389.07518 -20.62998 0.41019838 -46.244094 -16.056044 -389.07518 0 455900 -389.07533 -389.07533 1.1979469 0.85797958 2.1154307 0.62043027 -389.07533 0 456000 -389.07533 -389.07533 1.5602283 1.0345627 2.0757868 1.5703355 -389.07533 0 456100 -389.07533 -389.07533 -0.083659067 -0.52625384 0.40282733 -0.12755069 -389.07533 0 456200 -389.07533 -389.07533 -1.2295112 -1.1841441 -1.2358135 -1.268576 -389.07533 0 456300 -389.07533 -389.07533 0.0057374329 0.005351224 0.0035508629 0.0083102116 -389.07533 0 456400 -389.07533 -389.07533 -0.00036198716 0.00014010482 -0.0020953892 0.00086932293 -389.07533 0 456500 -389.07533 -389.07533 1.5631951e-06 -0.00011963093 0.0001097229 1.4597614e-05 -389.07533 0 456600 -389.07533 -389.07533 3.1971911e-09 -1.3751809e-08 -2.7184612e-08 5.0527993e-08 -389.07533 0 456652 -389.07533 -389.07533 2.5098829e-09 5.3817731e-09 3.8799704e-10 1.7598785e-09 -389.07533 0 Loop time of 0.900701 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.072715929 -389.07533164 -389.07533164 Force two-norm initial, final = 0.448099 1.04984e-11 Force max component initial, final = 0.350058 6.50647e-12 Final line search alpha, max atom move = 1 6.50647e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76613 | 0.76613 | 0.76613 | 0.0 | 85.06 Neigh | 0.03142 | 0.03142 | 0.03142 | 0.0 | 3.49 Comm | 0.025805 | 0.025805 | 0.025805 | 0.0 | 2.86 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.10 Other | | 0.07629 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 456652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456652 -389.10671 -389.10671 -205.52852 -236.72665 -20.546505 -359.31239 -389.10671 0 456700 -389.11008 -389.11008 -24.778006 -28.208986 -11.754538 -34.370493 -389.11008 0 456800 -389.11026 -389.11026 -0.1481892 1.3765306 -1.5477012 -0.27339701 -389.11026 0 456900 -389.11027 -389.11027 0.22148456 0.33042535 0.18202772 0.15200061 -389.11027 0 457000 -389.11027 -389.11027 -0.003744925 0.094103128 -0.0041477226 -0.10119018 -389.11027 0 457100 -389.11027 -389.11027 -5.4819544e-05 3.1699805e-06 -0.00015244376 -1.5184858e-05 -389.11027 0 457200 -389.11027 -389.11027 -2.5322152e-05 -2.8576662e-05 -4.0527837e-05 -6.8619573e-06 -389.11027 0 457300 -389.11027 -389.11027 -1.4166363e-08 -2.950471e-08 -2.4252209e-08 1.125783e-08 -389.11027 0 457329 -389.11027 -389.11027 8.5860932e-10 -2.8713831e-09 9.0334928e-10 4.5438618e-09 -389.11027 0 Loop time of 0.68417 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106708565 -389.110268544 -389.110268544 Force two-norm initial, final = 0.538443 1.7232e-11 Force max component initial, final = 0.434318 5.49239e-12 Final line search alpha, max atom move = 1 5.49239e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57773 | 0.57773 | 0.57773 | 0.0 | 84.44 Neigh | 0.028913 | 0.028913 | 0.028913 | 0.0 | 4.23 Comm | 0.019734 | 0.019734 | 0.019734 | 0.0 | 2.88 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.09 Other | | 0.05701 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 457329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457329 -389.15095 -389.15095 -224.42559 -239.50856 -27.283424 -406.48478 -389.15095 0 457400 -389.15477 -389.15477 55.48137 35.381642 71.385882 59.676586 -389.15477 0 457500 -389.15499 -389.15499 0.82852134 0.56675861 0.94686839 0.97193703 -389.15499 0 457600 -389.15499 -389.15499 0.6999003 0.39099864 1.6350393 0.073662965 -389.15499 0 457700 -389.155 -389.155 -0.006743744 -0.027032091 0.0083641298 -0.0015632708 -389.155 0 457800 -389.155 -389.155 -0.0081127856 -0.0081528786 -0.010042409 -0.0061430689 -389.155 0 457900 -389.155 -389.155 -0.00036262473 0.00017930145 -0.0011540214 -0.00011315427 -389.155 0 458000 -389.155 -389.155 -4.4605805e-05 0.00022993164 0.00011498806 -0.00047873711 -389.155 0 458100 -389.155 -389.155 -7.0054273e-08 1.5671726e-07 8.6569234e-08 -4.5344932e-07 -389.155 0 458200 -389.155 -389.155 1.1352038e-08 5.7337053e-09 -5.6553801e-09 3.397779e-08 -389.155 0 458300 -389.155 -389.155 -2.6188092e-09 -5.410018e-09 -6.2979572e-10 -1.816614e-09 -389.155 0 458400 -389.155 -389.155 -5.8221855e-09 -1.5239187e-09 -6.440396e-09 -9.5022417e-09 -389.155 0 458424 -389.155 -389.155 1.1969221e-09 1.4337898e-09 1.3262673e-09 8.3070929e-10 -389.155 0 Loop time of 1.10005 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 = -389.150948034 -389.154995575 -389.154995575 Force two-norm initial, final = 0.590076 2.74566e-12 Force max component initial, final = 0.491094 1.73163e-12 Final line search alpha, max atom move = 1 1.73163e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93546 | 0.93546 | 0.93546 | 0.0 | 85.04 Neigh | 0.03936 | 0.03936 | 0.03936 | 0.0 | 3.58 Comm | 0.031495 | 0.031495 | 0.031495 | 0.0 | 2.86 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.09 Other | | 0.09247 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 458424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458424 -389.20331 -389.20331 -225.38756 -219.16686 -32.237309 -424.7585 -389.20331 0 458500 -389.20713 -389.20713 -9.2703418 -13.685976 -4.830062 -9.2949873 -389.20713 0 458600 -389.20722 -389.20722 -0.54483911 -2.0571796 1.641758 -1.2190958 -389.20722 0 458700 -389.20723 -389.20723 0.12524093 0.63318429 0.42639527 -0.68385676 -389.20723 0 458800 -389.20723 -389.20723 0.030835229 0.071797604 0.018341335 0.0023667475 -389.20723 0 458900 -389.20723 -389.20723 0.030070788 -0.018447435 0.11211326 -0.0034534597 -389.20723 0 459000 -389.20723 -389.20723 -0.01030036 -0.021824083 0.012060175 -0.021137172 -389.20723 0 459100 -389.20723 -389.20723 0.0077529034 0.005400024 -0.0082410506 0.026099737 -389.20723 0 459200 -389.20723 -389.20723 -6.5530254e-08 -7.9946101e-06 8.9052534e-06 -1.107234e-06 -389.20723 0 459300 -389.20723 -389.20723 6.6488863e-07 6.0205907e-07 7.0302243e-07 6.8958439e-07 -389.20723 0 459347 -389.20723 -389.20723 -1.5827875e-09 -1.7772915e-09 -2.3148705e-09 -6.5620047e-10 -389.20723 0 Loop time of 0.898836 on 1 procs for 923 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 = -389.203312792 -389.207228842 -389.207228842 Force two-norm initial, final = 0.597633 8.12479e-12 Force max component initial, final = 0.512907 2.79342e-12 Final line search alpha, max atom move = 1 2.79342e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76209 | 0.76209 | 0.76209 | 0.0 | 84.79 Neigh | 0.034916 | 0.034916 | 0.034916 | 0.0 | 3.88 Comm | 0.026534 | 0.026534 | 0.026534 | 0.0 | 2.95 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.09 Other | | 0.07433 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 83 Dangerous builds = 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 : 459347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459347 -389.25925 -389.25925 -209.86609 -182.45023 -33.702607 -413.44542 -389.25925 0 459400 -389.26234 -389.26234 11.898066 -19.26285 41.189197 13.767852 -389.26234 0 459500 -389.26252 -389.26252 4.2492522 4.8483466 2.623912 5.275498 -389.26252 0 459600 -389.26252 -389.26252 -0.12676841 0.49812276 -0.27707411 -0.60135388 -389.26252 0 459700 -389.26252 -389.26252 0.3486864 0.20788588 0.77998167 0.058191653 -389.26252 0 459800 -389.26252 -389.26252 -0.001266619 0.010591394 -0.0088134636 -0.0055777872 -389.26252 0 459900 -389.26252 -389.26252 -4.3751928e-06 -0.00014846864 8.5705115e-05 4.963795e-05 -389.26252 0 460000 -389.26252 -389.26252 2.6632888e-07 -4.1927764e-05 2.5432649e-05 1.7294102e-05 -389.26252 0 460084 -389.26252 -389.26252 -6.0409557e-07 -1.1301189e-06 -2.7979619e-07 -4.0237159e-07 -389.26252 0 Loop time of 0.728106 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.259254429 -389.262521916 -389.262521916 Force two-norm initial, final = 0.564567 1.62388e-09 Force max component initial, final = 0.499002 1.36346e-09 Final line search alpha, max atom move = 1 1.36346e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62101 | 0.62101 | 0.62101 | 0.0 | 85.29 Neigh | 0.024858 | 0.024858 | 0.024858 | 0.0 | 3.41 Comm | 0.020429 | 0.020429 | 0.020429 | 0.0 | 2.81 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.10 Other | | 0.06097 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 460084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460084 -389.3127 -389.3127 -182.45922 -139.84192 -31.161747 -376.374 -389.3127 0 460100 -389.31456 -389.31456 17.409861 5.4210217 28.413716 18.394845 -389.31456 0 460200 -389.31504 -389.31504 -2.1730856 -0.12987721 -6.6675989 0.27821938 -389.31504 0 460300 -389.31505 -389.31505 -1.4603695 -2.4378927 -0.14128752 -1.8019284 -389.31505 0 460400 -389.31505 -389.31505 -2.1334441 -1.3928747 -1.4733149 -3.5341427 -389.31505 0 460500 -389.31505 -389.31505 -1.4016987 -2.8159968 -0.85404488 -0.53505426 -389.31505 0 460600 -389.31505 -389.31505 -0.47853957 -0.52755871 -0.12680611 -0.7812539 -389.31505 0 460700 -389.31505 -389.31505 -0.28656307 -0.53319224 -0.27092184 -0.055575131 -389.31505 0 460800 -389.31505 -389.31505 0.10173939 0.11485662 0.12540248 0.064959063 -389.31505 0 460900 -389.31505 -389.31505 0.018034879 0.024132446 0.017536208 0.012435984 -389.31505 0 461000 -389.31505 -389.31505 6.7343453e-05 4.4405236e-05 7.2887866e-05 8.4737257e-05 -389.31505 0 461090 -389.31505 -389.31505 5.2033813e-05 9.1334809e-05 -5.1723211e-06 6.9938951e-05 -389.31505 0 Loop time of 0.978294 on 1 procs for 1006 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312696121 -389.315051424 -389.315051424 Force two-norm initial, final = 0.500375 1.42071e-07 Force max component initial, final = 0.454064 1.10148e-07 Final line search alpha, max atom move = 1 1.10148e-07 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84829 | 0.84829 | 0.84829 | 0.0 | 86.71 Neigh | 0.018252 | 0.018252 | 0.018252 | 0.0 | 1.87 Comm | 0.027034 | 0.027034 | 0.027034 | 0.0 | 2.76 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.09 Other | | 0.08361 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 461090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461090 -389.35728 -389.35728 -147.44862 -99.199147 -24.508452 -318.63827 -389.35728 0 461100 -389.3583 -389.3583 -147.25992 -82.521186 -141.52565 -217.73294 -389.3583 0 461200 -389.3587 -389.3587 -4.7888921 -7.9998263 -11.344154 4.9773042 -389.3587 0 461300 -389.3587 -389.3587 -2.0434792 -2.5827183 -5.5142736 1.9665543 -389.3587 0 461400 -389.35871 -389.35871 -0.7852115 0.018941642 -1.197972 -1.1766042 -389.35871 0 461500 -389.35871 -389.35871 0.013208714 0.0085498942 0.026881527 0.0041947213 -389.35871 0 461600 -389.35871 -389.35871 0.0044227982 0.0047118957 0.0023809021 0.0061755969 -389.35871 0 461700 -389.35871 -389.35871 -0.0001230971 -4.2733853e-05 -0.00014011453 -0.00018644291 -389.35871 0 461800 -389.35871 -389.35871 -1.7655709e-08 -1.9524668e-06 2.4593923e-07 1.6535604e-06 -389.35871 0 461900 -389.35871 -389.35871 1.4566597e-08 1.648945e-08 1.3151626e-08 1.4058716e-08 -389.35871 0 462000 -389.35871 -389.35871 7.0837225e-09 6.8577783e-09 6.7871813e-09 7.6062078e-09 -389.35871 0 462059 -389.35871 -389.35871 -1.9733596e-09 -4.8217334e-10 -2.9035837e-09 -2.5343218e-09 -389.35871 0 Loop time of 0.952825 on 1 procs for 969 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 = -389.357278478 -389.35870694 -389.35870694 Force two-norm initial, final = 0.41378 5.14829e-12 Force max component initial, final = 0.384274 3.50046e-12 Final line search alpha, max atom move = 1 3.50046e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81406 | 0.81406 | 0.81406 | 0.0 | 85.44 Neigh | 0.030805 | 0.030805 | 0.030805 | 0.0 | 3.23 Comm | 0.026994 | 0.026994 | 0.026994 | 0.0 | 2.83 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.10 Other | | 0.07987 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 462059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462059 -389.38753 -389.38753 -108.10601 -64.480423 -14.26401 -245.5736 -389.38753 0 462100 -389.38814 -389.38814 7.1745086 -0.27424452 -5.9186472 27.716417 -389.38814 0 462200 -389.3882 -389.3882 0.053396522 0.20570937 -0.27683339 0.23131358 -389.3882 0 462300 -389.3882 -389.3882 0.018359942 0.012800149 0.022012193 0.020267484 -389.3882 0 462400 -389.3882 -389.3882 0.0041609851 0.012211174 0.010769784 -0.010498003 -389.3882 0 462500 -389.3882 -389.3882 0.0018693264 0.0022563714 -1.7856942e-05 0.0033694648 -389.3882 0 462600 -389.3882 -389.3882 7.3040282e-06 9.1363019e-06 4.8913292e-06 7.8844537e-06 -389.3882 0 462700 -389.3882 -389.3882 -2.2175086e-08 -3.6274064e-08 1.5502639e-08 -4.5753833e-08 -389.3882 0 462784 -389.3882 -389.3882 1.9815083e-09 6.6498913e-09 8.6169622e-09 -9.3223285e-09 -389.3882 0 Loop time of 0.712076 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387526667 -389.388196474 -389.388196474 Force two-norm initial, final = 0.312015 1.85976e-11 Force max component initial, final = 0.296078 1.12408e-11 Final line search alpha, max atom move = 1 1.12408e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60772 | 0.60772 | 0.60772 | 0.0 | 85.34 Neigh | 0.024499 | 0.024499 | 0.024499 | 0.0 | 3.44 Comm | 0.020072 | 0.020072 | 0.020072 | 0.0 | 2.82 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.10 Other | | 0.05898 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 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 : 462784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462784 -389.39967 -389.39967 -67.001607 -38.533334 -1.923929 -160.54756 -389.39967 0 462800 -389.39979 -389.39979 1.5150907 -7.8611443 3.1877332 9.2186832 -389.39979 0 462900 -389.39985 -389.39985 -3.4691333 -2.7372221 -4.969551 -2.7006269 -389.39985 0 463000 -389.39985 -389.39985 -1.4428741 -1.3071183 -1.9784643 -1.0430397 -389.39985 0 463100 -389.39985 -389.39985 -1.2030188 -1.3026643 -1.8857552 -0.42063703 -389.39985 0 463200 -389.39986 -389.39986 0.80334784 0.76494678 0.25474613 1.3903506 -389.39986 0 463300 -389.39986 -389.39986 0.032902639 0.042992223 0.0013266257 0.054389067 -389.39986 0 463400 -389.39986 -389.39986 0.051218552 0.057135992 0.056168542 0.040351123 -389.39986 0 463500 -389.39986 -389.39986 -0.00016969301 -0.002922555 0.0010877017 0.0013257743 -389.39986 0 463600 -389.39986 -389.39986 0.0045652267 0.0047439112 0.0042503895 0.0047013793 -389.39986 0 463700 -389.39986 -389.39986 2.7064712e-05 2.4687175e-05 3.013767e-05 2.6369291e-05 -389.39986 0 463800 -389.39986 -389.39986 1.1680604e-06 1.3684178e-06 1.0081513e-06 1.1276122e-06 -389.39986 0 463900 -389.39986 -389.39986 2.2555211e-08 2.0311545e-08 4.6664274e-08 6.8981476e-10 -389.39986 0 463924 -389.39986 -389.39986 3.9417876e-09 4.5174198e-09 5.3819766e-09 1.9259664e-09 -389.39986 0 Loop time of 1.14362 on 1 procs for 1140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399667355 -389.399856039 -389.399856039 Force two-norm initial, final = 0.200399 1.19219e-11 Force max component initial, final = 0.193529 6.4865e-12 Final line search alpha, max atom move = 1 6.4865e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99624 | 0.99624 | 0.99624 | 0.0 | 87.11 Neigh | 0.013864 | 0.013864 | 0.013864 | 0.0 | 1.21 Comm | 0.031733 | 0.031733 | 0.031733 | 0.0 | 2.77 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.10 Other | | 0.1004 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463924 -389.39191 -389.39191 -22.105775 -14.185847 11.675672 -63.807152 -389.39191 0 464000 -389.39196 -389.39196 -1.4436993 -1.8843216 -2.3501977 -0.096578619 -389.39196 0 464100 -389.39196 -389.39196 0.0067424832 0.091024401 0.057210571 -0.12800752 -389.39196 0 464200 -389.39196 -389.39196 5.0959744e-05 -0.0016158906 0.0031081785 -0.0013394087 -389.39196 0 464300 -389.39196 -389.39196 -1.948628e-05 1.8674428e-05 5.8140335e-05 -0.0001352736 -389.39196 0 464400 -389.39196 -389.39196 -1.6927918e-08 5.8670364e-08 4.9556341e-08 -1.5901046e-07 -389.39196 0 464500 -389.39196 -389.39196 -5.6513642e-09 -4.5749369e-09 -4.2767318e-09 -8.1024238e-09 -389.39196 0 464542 -389.39196 -389.39196 5.8711376e-10 -2.0459753e-10 -2.0148879e-09 3.9808267e-09 -389.39196 0 Loop time of 0.631068 on 1 procs for 618 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 = -389.391912403 -389.391958501 -389.391958501 Force two-norm initial, final = 0.0834968 7.8818e-12 Force max component initial, final = 0.0769063 4.79828e-12 Final line search alpha, max atom move = 1 4.79828e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55248 | 0.55248 | 0.55248 | 0.0 | 87.55 Neigh | 0.0051715 | 0.0051715 | 0.0051715 | 0.0 | 0.82 Comm | 0.0172 | 0.0172 | 0.0172 | 0.0 | 2.73 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.10 Other | | 0.05546 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 464542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464542 -389.36463 -389.36463 26.562923 15.686669 25.121589 38.88051 -389.36463 0 464600 -389.36491 -389.36491 0.066491338 1.5989866 -0.17455229 -1.2249603 -389.36491 0 464700 -389.36491 -389.36491 -0.21709269 0.14258712 -0.15368316 -0.64018203 -389.36491 0 464800 -389.36491 -389.36491 -0.33764962 -0.91406505 0.13878506 -0.23766887 -389.36491 0 464900 -389.36491 -389.36491 -0.013096679 -0.0055641627 -0.042166254 0.0084403783 -389.36491 0 465000 -389.36491 -389.36491 -0.0066270681 -0.017648139 -0.0097710135 0.0075379484 -389.36491 0 465100 -389.36491 -389.36491 -1.0273952e-05 -0.00017463234 5.2871806e-05 9.0938674e-05 -389.36491 0 465200 -389.36491 -389.36491 -7.746072e-08 -4.0826512e-06 -6.5287396e-06 1.0379009e-05 -389.36491 0 465300 -389.36491 -389.36491 2.3040681e-09 1.9980094e-08 3.1491271e-08 -4.4559161e-08 -389.36491 0 465400 -389.36491 -389.36491 -2.3819823e-09 -1.2306599e-08 2.0014181e-08 -1.4853528e-08 -389.36491 0 465431 -389.36491 -389.36491 -3.3934275e-08 -3.4567681e-08 -2.5998059e-08 -4.1237086e-08 -389.36491 0 Loop time of 0.874533 on 1 procs for 889 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 = -389.364627011 -389.36491001 -389.36491001 Force two-norm initial, final = 0.0836105 7.22778e-11 Force max component initial, final = 0.046861 4.97016e-11 Final line search alpha, max atom move = 1 4.97016e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75972 | 0.75972 | 0.75972 | 0.0 | 86.87 Neigh | 0.01475 | 0.01475 | 0.01475 | 0.0 | 1.69 Comm | 0.024193 | 0.024193 | 0.024193 | 0.0 | 2.77 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.09 Other | | 0.0749 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 465431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465431 -389.32058 -389.32058 75.892419 50.012038 36.617629 141.04759 -389.32058 0 465500 -389.32145 -389.32145 -3.5208381 -5.1342625 -1.188317 -4.2399347 -389.32145 0 465600 -389.32147 -389.32147 2.6126535 0.93262159 3.0007852 3.9045536 -389.32147 0 465700 -389.32147 -389.32147 -0.097827093 -0.14435927 -0.084752579 -0.064369428 -389.32147 0 465800 -389.32147 -389.32147 -0.048956674 -0.053406258 -0.055468101 -0.037995663 -389.32147 0 465847 -389.32147 -389.32147 -0.00088952772 -0.0017234538 -0.00044966627 -0.00049546307 -389.32147 0 Loop time of 0.421393 on 1 procs for 416 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 = -389.320584478 -389.321471252 -389.321471252 Force two-norm initial, final = 0.208097 2.34313e-06 Force max component initial, final = 0.170009 2.07774e-06 Final line search alpha, max atom move = 1 2.07774e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35144 | 0.35144 | 0.35144 | 0.0 | 83.40 Neigh | 0.022318 | 0.022318 | 0.022318 | 0.0 | 5.30 Comm | 0.012308 | 0.012308 | 0.012308 | 0.0 | 2.92 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.10 Other | | 0.03484 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 465847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465847 -389.26475 -389.26475 123.56862 88.605298 44.917914 237.18265 -389.26475 0 465900 -389.26646 -389.26646 2.2067968 0.34104222 3.8181153 2.4612329 -389.26646 0 466000 -389.26654 -389.26654 0.5671557 0.88257631 0.74296954 0.075921261 -389.26654 0 466100 -389.26654 -389.26654 0.3818228 0.36317695 0.41482183 0.36746961 -389.26654 0 466200 -389.26654 -389.26654 0.056756502 -0.061059466 0.23439421 -0.0030652395 -389.26654 0 466300 -389.26654 -389.26654 -0.0032306169 -0.0029344857 -0.0044390264 -0.0023183386 -389.26654 0 466400 -389.26654 -389.26654 3.6002492e-05 3.2263817e-05 5.058538e-05 2.5158279e-05 -389.26654 0 466500 -389.26654 -389.26654 -5.8451579e-06 -6.7185585e-06 -5.6829815e-06 -5.1339336e-06 -389.26654 0 466600 -389.26654 -389.26654 5.754955e-08 3.4965412e-08 -1.51109e-07 2.8879224e-07 -389.26654 0 466659 -389.26654 -389.26654 -9.4965752e-09 -1.0348853e-08 -5.5774899e-09 -1.2563383e-08 -389.26654 0 Loop time of 0.786257 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264752104 -389.26654099 -389.26654099 Force two-norm initial, final = 0.333686 2.27058e-11 Force max component initial, final = 0.285929 1.51445e-11 Final line search alpha, max atom move = 1 1.51445e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6793 | 0.6793 | 0.6793 | 0.0 | 86.40 Neigh | 0.016977 | 0.016977 | 0.016977 | 0.0 | 2.16 Comm | 0.022047 | 0.022047 | 0.022047 | 0.0 | 2.80 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.09 Other | | 0.06702 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 38 Dangerous builds = 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 : 466659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466659 -389.2036 -389.2036 168.77744 134.04474 49.597373 322.69021 -389.2036 0 466700 -389.20629 -389.20629 14.579361 22.844422 7.2457595 13.647901 -389.20629 0 466800 -389.20646 -389.20646 -2.5060845 -5.9487518 -1.4501023 -0.11939949 -389.20646 0 466900 -389.20647 -389.20647 -3.9435171 -2.4439164 -3.0493807 -6.3372541 -389.20647 0 467000 -389.20647 -389.20647 -0.84553124 -1.0479179 -1.2845212 -0.20415462 -389.20647 0 467100 -389.20647 -389.20647 -0.27014179 -0.31321229 -0.44891665 -0.048296429 -389.20647 0 467200 -389.20647 -389.20647 -0.44993087 -0.25017791 -0.80589068 -0.29372403 -389.20647 0 467300 -389.20647 -389.20647 -0.22996449 -0.20286096 -0.49058856 0.0035560456 -389.20647 0 467400 -389.20647 -389.20647 0.1227416 0.16129025 0.034792838 0.1721417 -389.20647 0 467500 -389.20647 -389.20647 -0.0059036891 -0.017830768 -0.010832445 0.010952146 -389.20647 0 467529 -389.20647 -389.20647 0.00087500219 -0.00093439984 0.0029300885 0.00062931796 -389.20647 0 Loop time of 0.858944 on 1 procs for 870 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.203600054 -389.206467877 -389.206467877 Force two-norm initial, final = 0.449857 4.01392e-06 Force max component initial, final = 0.389112 3.53482e-06 Final line search alpha, max atom move = 1 3.53482e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73126 | 0.73126 | 0.73126 | 0.0 | 85.14 Neigh | 0.030334 | 0.030334 | 0.030334 | 0.0 | 3.53 Comm | 0.024373 | 0.024373 | 0.024373 | 0.0 | 2.84 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.10 Other | | 0.07196 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 467529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467529 -389.14414 -389.14414 207.21427 180.96005 50.029589 390.65316 -389.14414 0 467600 -389.14794 -389.14794 -16.098966 17.159612 -43.277817 -22.178694 -389.14794 0 467700 -389.14804 -389.14804 0.7645907 0.77125637 0.99326742 0.5292483 -389.14804 0 467800 -389.14805 -389.14805 0.44689653 0.39201008 0.54383979 0.40483972 -389.14805 0 467900 -389.14805 -389.14805 0.00021022182 0.022529142 -0.044497336 0.022598859 -389.14805 0 467938 -389.14805 -389.14805 -0.0096823763 -0.0092506175 -0.0096318638 -0.010164648 -389.14805 0 Loop time of 0.396941 on 1 procs for 409 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144136615 -389.148045377 -389.148045377 Force two-norm initial, final = 0.546368 2.52983e-05 Force max component initial, final = 0.471241 1.22604e-05 Final line search alpha, max atom move = 1 1.22604e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3282 | 0.3282 | 0.3282 | 0.0 | 82.68 Neigh | 0.024836 | 0.024836 | 0.024836 | 0.0 | 6.26 Comm | 0.011781 | 0.011781 | 0.011781 | 0.0 | 2.97 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.09 Other | | 0.0317 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 59 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467938 -389.0927 -389.0927 233.17526 220.90298 46.117988 432.5048 -389.0927 0 468000 -389.09711 -389.09711 -73.060293 12.587027 -76.765685 -155.00222 -389.09711 0 468100 -389.09728 -389.09728 4.7661501 8.8557353 1.2739144 4.1688007 -389.09728 0 468200 -389.0973 -389.0973 -0.31022808 -0.54584962 0.59661812 -0.98145274 -389.0973 0 468300 -389.0973 -389.0973 -0.082262054 0.028863678 -0.1760631 -0.099586741 -389.0973 0 468400 -389.0973 -389.0973 0.00073507856 0.00056950794 0.00072727928 0.00090844847 -389.0973 0 468500 -389.0973 -389.0973 -7.4002462e-07 -5.7067184e-07 -1.2254013e-06 -4.2400068e-07 -389.0973 0 468596 -389.0973 -389.0973 4.3258645e-10 -6.4266284e-09 -5.2085977e-09 1.2932985e-08 -389.0973 0 Loop time of 0.663874 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.092702155 -389.097297988 -389.097297988 Force two-norm initial, final = 0.61013 2.70686e-11 Force max component initial, final = 0.521979 1.56071e-11 Final line search alpha, max atom move = 1 1.56071e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54637 | 0.54637 | 0.54637 | 0.0 | 82.30 Neigh | 0.043569 | 0.043569 | 0.043569 | 0.0 | 6.56 Comm | 0.019866 | 0.019866 | 0.019866 | 0.0 | 2.99 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.09 Other | | 0.05334 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 101 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468596 -389.0536 -389.0536 241.5529 244.99937 38.81251 440.84681 -389.0536 0 468600 -389.05428 -389.05428 -76.980761 -152.60718 -455.89745 377.56234 -389.05428 0 468700 -389.05813 -389.05813 6.1050118 4.7724956 2.8938605 10.648679 -389.05813 0 468800 -389.05821 -389.05821 -0.63939014 -0.4866361 -0.62994168 -0.80159262 -389.05821 0 468900 -389.05821 -389.05821 0.040069743 -0.010291082 0.077384864 0.053115445 -389.05821 0 469000 -389.05821 -389.05821 0.010502662 0.020664137 0.019552306 -0.0087084552 -389.05821 0 469100 -389.05821 -389.05821 3.1834938e-07 9.2186103e-06 1.0251114e-05 -1.8514676e-05 -389.05821 0 469200 -389.05821 -389.05821 -1.0920696e-08 -4.3472316e-08 1.5640375e-09 9.1461915e-09 -389.05821 0 469288 -389.05821 -389.05821 4.4993775e-09 6.4346948e-09 3.395974e-09 3.6674636e-09 -389.05821 0 Loop time of 0.690449 on 1 procs for 692 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 = -389.053602748 -389.05820783 -389.05820783 Force two-norm initial, final = 0.628865 2.4196e-11 Force max component initial, final = 0.532354 7.77383e-12 Final line search alpha, max atom move = 1 7.77383e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58169 | 0.58169 | 0.58169 | 0.0 | 84.25 Neigh | 0.030011 | 0.030011 | 0.030011 | 0.0 | 4.35 Comm | 0.020127 | 0.020127 | 0.020127 | 0.0 | 2.92 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.09 Other | | 0.05785 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469288 -389.02808 -389.02808 228.8627 245.43554 29.609463 411.54311 -389.02808 0 469300 -389.03052 -389.03052 -9.9533562 -11.417648 -0.084017432 -18.358403 -389.03052 0 469400 -389.03188 -389.03188 -5.4781503 -4.7325066 -6.9940474 -4.7078971 -389.03188 0 469500 -389.03189 -389.03189 -1.1895367 -0.88551046 -2.0054981 -0.6776015 -389.03189 0 469600 -389.03189 -389.03189 -2.7211058 -3.1157015 -3.4097533 -1.6378627 -389.03189 0 469700 -389.0319 -389.0319 -0.079409307 0.079364305 -0.13746391 -0.18012832 -389.0319 0 469800 -389.0319 -389.0319 -0.039524872 -0.14023976 0.062432489 -0.040767342 -389.0319 0 469900 -389.0319 -389.0319 -0.010877437 -0.011736189 -0.010625007 -0.010271115 -389.0319 0 470000 -389.0319 -389.0319 0.00015204117 0.00045328235 0.00083212265 -0.00082928148 -389.0319 0 470100 -389.0319 -389.0319 3.940156e-07 1.0009773e-06 -1.5194153e-05 1.5375223e-05 -389.0319 0 470200 -389.0319 -389.0319 2.837212e-09 6.1977141e-09 -1.8672761e-09 4.1811981e-09 -389.0319 0 470295 -389.0319 -389.0319 -1.8973988e-10 -2.8468899e-09 -5.7433113e-09 8.0209816e-09 -389.0319 0 Loop time of 1.01525 on 1 procs for 1007 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 = -389.028080202 -389.031898363 -389.031898363 Force two-norm initial, final = 0.594023 1.25478e-11 Force max component initial, final = 0.497275 9.69131e-12 Final line search alpha, max atom move = 1 9.69131e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86891 | 0.86891 | 0.86891 | 0.0 | 85.59 Neigh | 0.030277 | 0.030277 | 0.030277 | 0.0 | 2.98 Comm | 0.028694 | 0.028694 | 0.028694 | 0.0 | 2.83 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.10 Other | | 0.08621 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 470295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470295 -389.01435 -389.01435 194.63521 217.97214 19.941631 345.99187 -389.01435 0 470300 -389.01543 -389.01543 189.36352 222.77944 -61.637521 406.94865 -389.01543 0 470400 -389.01681 -389.01681 -0.96564047 -2.5698747 -3.0819594 2.7549127 -389.01681 0 470500 -389.01684 -389.01684 -0.33597235 0.34057733 -0.22612703 -1.1223673 -389.01684 0 470600 -389.01684 -389.01684 -0.41743851 -0.32993291 -0.42243317 -0.49994945 -389.01684 0 470700 -389.01684 -389.01684 0.0002461919 0.0017901504 -0.00039432902 -0.00065724567 -389.01684 0 470800 -389.01684 -389.01684 2.2280378e-05 8.6197562e-05 0.00098460411 -0.0010039605 -389.01684 0 470900 -389.01684 -389.01684 2.1211409e-07 2.0072193e-06 -6.0683736e-07 -7.6403967e-07 -389.01684 0 471000 -389.01684 -389.01684 -1.5414451e-08 -5.9558428e-09 -1.799041e-08 -2.22971e-08 -389.01684 0 471040 -389.01684 -389.01684 2.1762754e-08 2.393494e-08 1.6502764e-08 2.4850559e-08 -389.01684 0 Loop time of 0.754572 on 1 procs for 745 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014347483 -389.016842834 -389.016842834 Force two-norm initial, final = 0.504594 4.98879e-11 Force max component initial, final = 0.418315 3.00439e-11 Final line search alpha, max atom move = 1 3.00439e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63728 | 0.63728 | 0.63728 | 0.0 | 84.46 Neigh | 0.030631 | 0.030631 | 0.030631 | 0.0 | 4.06 Comm | 0.02164 | 0.02164 | 0.02164 | 0.0 | 2.87 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.10 Other | | 0.06412 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 471040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471040 -389.00895 -389.00895 143.24256 165.00964 10.905931 253.81212 -389.00895 0 471100 -389.01006 -389.01006 -2.8143571 8.528427 -12.894832 -4.0766659 -389.01006 0 471200 -389.01012 -389.01012 0.49249716 0.45454944 0.68647472 0.33646731 -389.01012 0 471300 -389.01012 -389.01012 0.35616127 0.12237834 0.91682791 0.029277547 -389.01012 0 471400 -389.01012 -389.01012 0.083271847 -0.4739391 -0.34087713 1.0646318 -389.01012 0 471500 -389.01012 -389.01012 -0.0033364996 0.0017530183 0.019073482 -0.030835999 -389.01012 0 471600 -389.01012 -389.01012 5.8675329e-05 -0.00060791908 -0.00010167553 0.00088562059 -389.01012 0 471625 -389.01012 -389.01012 -0.00069493835 0.00012035395 -0.00057104337 -0.0016341256 -389.01012 0 Loop time of 0.602583 on 1 procs for 585 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008946072 -389.010124489 -389.010124489 Force two-norm initial, final = 0.371887 3.04947e-06 Force max component initial, final = 0.307018 1.97663e-06 Final line search alpha, max atom move = 1 1.97663e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51896 | 0.51896 | 0.51896 | 0.0 | 86.12 Neigh | 0.013353 | 0.013353 | 0.013353 | 0.0 | 2.22 Comm | 0.016814 | 0.016814 | 0.016814 | 0.0 | 2.79 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.10 Other | | 0.05273 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 471625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471625 -389.00873 -389.00873 82.7394 95.171174 3.1401293 149.9069 -389.00873 0 471700 -389.00902 -389.00902 0.33583967 -0.3800144 0.93090942 0.456624 -389.00902 0 471800 -389.00903 -389.00903 0.09648418 0.26088956 0.070782219 -0.042219234 -389.00903 0 471900 -389.00903 -389.00903 -0.0011011554 -0.0024582199 -0.0010308293 0.00018558297 -389.00903 0 472000 -389.00903 -389.00903 4.3921461e-05 -0.00051175016 6.5032347e-05 0.0005784822 -389.00903 0 472100 -389.00903 -389.00903 -1.4534134e-07 -1.37682e-07 -1.5615007e-07 -1.4219195e-07 -389.00903 0 472185 -389.00903 -389.00903 -1.2429089e-08 -1.2668256e-08 -1.1788313e-08 -1.2830697e-08 -389.00903 0 Loop time of 0.556143 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008731094 -389.009031861 -389.009031861 Force two-norm initial, final = 0.216716 2.9545e-11 Force max component initial, final = 0.181394 1.55255e-11 Final line search alpha, max atom move = 1 1.55255e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46863 | 0.46863 | 0.46863 | 0.0 | 84.26 Neigh | 0.023716 | 0.023716 | 0.023716 | 0.0 | 4.26 Comm | 0.016598 | 0.016598 | 0.016598 | 0.0 | 2.98 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.09 Other | | 0.04661 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 51 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 : 472185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472185 -389.01197 -389.01197 17.665374 15.711038 -3.7931282 41.078211 -389.01197 0 472200 -389.01198 -389.01198 -1.2717091 -2.1976531 -1.1823909 -0.43508334 -389.01198 0 472300 -389.01198 -389.01198 0.0093490791 0.061935831 -0.039372466 0.0054838723 -389.01198 0 472400 -389.01198 -389.01198 0.0097088927 0.014474944 0.0080204425 0.0066312918 -389.01198 0 472500 -389.01198 -389.01198 0.00032688318 0.0018425979 -0.00050685825 -0.00035509012 -389.01198 0 472600 -389.01198 -389.01198 -1.1493214e-08 1.5865459e-08 -3.120431e-08 -1.9140791e-08 -389.01198 0 472700 -389.01198 -389.01198 -1.7393349e-08 1.690458e-08 -8.6707161e-08 1.7622535e-08 -389.01198 0 472761 -389.01198 -389.01198 2.1744838e-09 7.9037596e-09 3.4960694e-09 -4.8763775e-09 -389.01198 0 Loop time of 0.567615 on 1 procs for 576 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 = -389.011970679 -389.011984259 -389.011984259 Force two-norm initial, final = 0.0547464 1.40089e-11 Force max component initial, final = 0.0497158 9.56581e-12 Final line search alpha, max atom move = 1 9.56581e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49798 | 0.49798 | 0.49798 | 0.0 | 87.73 Neigh | 0.0022607 | 0.0022607 | 0.0022607 | 0.0 | 0.40 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 2.85 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.10 Other | | 0.05048 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 472761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472761 -389.01849 -389.01849 -47.28699 -64.505248 -9.3104635 -68.045258 -389.01849 0 472800 -389.01879 -389.01879 10.427015 8.1752768 10.611451 12.494317 -389.01879 0 472900 -389.01881 -389.01881 -0.95605015 -1.3855761 -0.88379326 -0.59878106 -389.01881 0 473000 -389.01881 -389.01881 -0.85705715 0.082982187 -1.0492918 -1.6048618 -389.01881 0 473100 -389.01881 -389.01881 -0.27076509 -0.41603761 -0.12192849 -0.27432917 -389.01881 0 473200 -389.01881 -389.01881 0.0015919957 0.00066131536 0.0089970028 -0.0048823309 -389.01881 0 473300 -389.01881 -389.01881 5.2081262e-05 5.8375187e-05 -4.7307342e-05 0.00014517594 -389.01881 0 473400 -389.01881 -389.01881 -3.435699e-06 -4.1185365e-06 -2.3820115e-06 -3.8065489e-06 -389.01881 0 473466 -389.01881 -389.01881 2.8048722e-09 2.7370985e-09 2.9235233e-09 2.7539949e-09 -389.01881 0 Loop time of 0.682477 on 1 procs for 705 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 = -389.018488854 -389.018812478 -389.018812478 Force two-norm initial, final = 0.122364 1.72267e-11 Force max component initial, final = 0.0823548 4.44486e-12 Final line search alpha, max atom move = 1 4.44486e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5868 | 0.5868 | 0.5868 | 0.0 | 85.98 Neigh | 0.016908 | 0.016908 | 0.016908 | 0.0 | 2.48 Comm | 0.019224 | 0.019224 | 0.019224 | 0.0 | 2.82 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.09 Other | | 0.05876 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 473466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473466 -389.02957 -389.02957 -108.15273 -137.61076 -13.868744 -172.97869 -389.02957 0 473500 -389.03061 -389.03061 -90.750403 -97.916695 -82.14989 -92.184623 -389.03061 0 473600 -389.03071 -389.03071 1.5246656 2.7759031 -2.3194195 4.1175133 -389.03071 0 473700 -389.03071 -389.03071 0.68591154 -0.292372 0.43385449 1.9162521 -389.03071 0 473800 -389.03071 -389.03071 0.38985888 0.61422889 -0.46019896 1.0155467 -389.03071 0 473900 -389.03071 -389.03071 0.0028338055 0.013488458 0.0073652369 -0.012352278 -389.03071 0 474000 -389.03071 -389.03071 0.010288123 0.014154433 0.0022688477 0.014441087 -389.03071 0 474100 -389.03071 -389.03071 0.0024723677 0.0068531382 -0.0055938691 0.006157834 -389.03071 0 474200 -389.03071 -389.03071 2.2434441e-05 0.0011134312 -0.0010235552 -2.2572676e-05 -389.03071 0 474247 -389.03071 -389.03071 -7.547871e-08 4.222563e-07 6.6121501e-07 -1.3099074e-06 -389.03071 0 Loop time of 0.751817 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029566852 -389.030712855 -389.030712855 Force two-norm initial, final = 0.278826 4.19274e-09 Force max component initial, final = 0.209326 1.58512e-09 Final line search alpha, max atom move = 1 1.58512e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64031 | 0.64031 | 0.64031 | 0.0 | 85.17 Neigh | 0.024649 | 0.024649 | 0.024649 | 0.0 | 3.28 Comm | 0.021772 | 0.021772 | 0.021772 | 0.0 | 2.90 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.10 Other | | 0.0642 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 474247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474247 -389.04754 -389.04754 -161.18783 -196.55108 -18.829317 -268.18309 -389.04754 0 474300 -389.04974 -389.04974 -17.186026 13.507819 -43.466751 -21.599145 -389.04974 0 474400 -389.04983 -389.04983 -0.72381347 0.14709355 -2.8136368 0.49510279 -389.04983 0 474500 -389.04983 -389.04983 -0.41373488 -0.037457869 -0.31704834 -0.88669844 -389.04983 0 474600 -389.04984 -389.04984 9.9443352 11.742819 7.3241877 10.765999 -389.04984 0 474700 -389.04984 -389.04984 -0.0092695458 0.013557381 -0.017731423 -0.023634596 -389.04984 0 474800 -389.04984 -389.04984 -0.0079790158 -0.014520866 -0.0025640216 -0.0068521595 -389.04984 0 474900 -389.04984 -389.04984 -0.0041875439 -0.0036939038 -0.0039279268 -0.0049408011 -389.04984 0 475000 -389.04984 -389.04984 -0.00013944009 -6.4114726e-05 -0.00022814784 -0.0001260577 -389.04984 0 475100 -389.04984 -389.04984 -1.2911895e-06 -2.2510091e-06 -7.7307385e-07 -8.4948552e-07 -389.04984 0 475145 -389.04984 -389.04984 3.9290327e-08 4.3772463e-08 3.4098009e-08 4.0000509e-08 -389.04984 0 Loop time of 0.931802 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 = -389.047538457 -389.049835889 -389.049835889 Force two-norm initial, final = 0.416779 8.59382e-11 Force max component initial, final = 0.324442 5.29426e-11 Final line search alpha, max atom move = 1 5.29426e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79956 | 0.79956 | 0.79956 | 0.0 | 85.81 Neigh | 0.020957 | 0.020957 | 0.020957 | 0.0 | 2.25 Comm | 0.026616 | 0.026616 | 0.026616 | 0.0 | 2.86 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.10 Other | | 0.08354 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 475145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475145 -389.07497 -389.07497 -203.49209 -236.02704 -25.066913 -349.38233 -389.07497 0 475200 -389.07834 -389.07834 5.6486822 5.741979 6.3448712 4.8591964 -389.07834 0 475300 -389.07846 -389.07846 -0.306687 -0.18156236 -1.3739896 0.63549101 -389.07846 0 475400 -389.07846 -389.07846 -0.62526836 -0.38799028 -1.1504471 -0.33736771 -389.07846 0 475500 -389.07846 -389.07846 0.26146044 0.2967522 0.2662357 0.22139342 -389.07846 0 475600 -389.07846 -389.07846 -0.0026158559 -0.013706793 0.0060949671 -0.00023574195 -389.07846 0 475700 -389.07846 -389.07846 -0.00012007435 -0.00025113048 -0.0005438036 0.00043471102 -389.07846 0 475800 -389.07846 -389.07846 -9.4693807e-07 -9.4137541e-07 -1.3865521e-06 -5.1288668e-07 -389.07846 0 475900 -389.07846 -389.07846 -1.5746515e-07 -1.4126744e-07 -2.1902385e-07 -1.1210416e-07 -389.07846 0 476000 -389.07846 -389.07846 -2.027869e-08 -1.4137853e-08 -4.3529699e-08 -3.1685162e-09 -389.07846 0 476044 -389.07846 -389.07846 -2.6441752e-09 -3.1744925e-09 -3.4862977e-09 -1.2717353e-09 -389.07846 0 Loop time of 0.867571 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074970745 -389.07845809 -389.07845809 Force two-norm initial, final = 0.527519 7.92203e-12 Force max component initial, final = 0.422502 4.21299e-12 Final line search alpha, max atom move = 1 4.21299e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74916 | 0.74916 | 0.74916 | 0.0 | 86.35 Neigh | 0.017632 | 0.017632 | 0.017632 | 0.0 | 2.03 Comm | 0.024405 | 0.024405 | 0.024405 | 0.0 | 2.81 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.10 Other | | 0.07526 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 476044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476044 -389.1135 -389.1135 -231.85626 -251.93329 -32.556065 -411.07943 -389.1135 0 476100 -389.11766 -389.11766 68.43898 83.754816 46.245461 75.316664 -389.11766 0 476200 -389.11786 -389.11786 -1.0200678 -0.81231653 -1.2965309 -0.95135613 -389.11786 0 476300 -389.11786 -389.11786 0.79184628 0.45328315 1.6245057 0.29774995 -389.11786 0 476400 -389.11786 -389.11786 1.6826371 1.5326917 2.3035209 1.2116986 -389.11786 0 476500 -389.11786 -389.11786 -0.0040739184 0.0060217498 -0.022804683 0.0045611784 -389.11786 0 476600 -389.11786 -389.11786 -0.0023578271 -0.033286671 0.0025631837 0.023650006 -389.11786 0 476610 -389.11786 -389.11786 -0.0068117418 0.004457619 -0.0027731468 -0.022119698 -389.11786 0 Loop time of 0.584352 on 1 procs for 566 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 = -389.11350312 -389.117857831 -389.117857831 Force two-norm initial, final = 0.602988 3.78868e-05 Force max component initial, final = 0.49686 2.67358e-05 Final line search alpha, max atom move = 1 2.67358e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47925 | 0.47925 | 0.47925 | 0.0 | 82.01 Neigh | 0.03875 | 0.03875 | 0.03875 | 0.0 | 6.63 Comm | 0.017622 | 0.017622 | 0.017622 | 0.0 | 3.02 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.09 Other | | 0.04809 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 476610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476610 -389.16266 -389.16266 -242.79608 -242.78215 -39.416527 -446.18956 -389.16266 0 476700 -389.16722 -389.16722 12.455679 6.307778 20.382471 10.676789 -389.16722 0 476800 -389.16725 -389.16725 2.597792 2.2344618 1.5161101 4.042804 -389.16725 0 476900 -389.16725 -389.16725 1.2784139 2.0906749 0.037763894 1.7068029 -389.16725 0 477000 -389.16726 -389.16726 -0.34904943 -1.0500749 -0.34667978 0.3496064 -389.16726 0 477100 -389.16726 -389.16726 0.012521432 -0.082490708 0.1066604 0.0133946 -389.16726 0 477200 -389.16726 -389.16726 0.0056226536 0.0060940817 0.0070192603 0.0037546189 -389.16726 0 477300 -389.16726 -389.16726 0.0012224599 0.0066649592 -0.00059977202 -0.0023978074 -389.16726 0 477400 -389.16726 -389.16726 1.3280088e-06 -2.7883551e-05 -2.8134661e-05 6.0002238e-05 -389.16726 0 477500 -389.16726 -389.16726 -4.4799349e-10 2.4218717e-09 -1.6024266e-09 -2.1634255e-09 -389.16726 0 477600 -389.16726 -389.16726 7.1142814e-10 3.4996472e-10 1.338948e-09 4.4537166e-10 -389.16726 0 477648 -389.16726 -389.16726 1.9503969e-09 4.2098125e-09 -1.9175931e-09 3.5589714e-09 -389.16726 0 Loop time of 1.02207 on 1 procs for 1038 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.16266391 -389.167258049 -389.167258049 Force two-norm initial, final = 0.63541 7.16592e-12 Force max component initial, final = 0.538999 5.08339e-12 Final line search alpha, max atom move = 1 5.08339e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8653 | 0.8653 | 0.8653 | 0.0 | 84.66 Neigh | 0.039446 | 0.039446 | 0.039446 | 0.0 | 3.86 Comm | 0.029685 | 0.029685 | 0.029685 | 0.0 | 2.90 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.10 Other | | 0.08645 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 477648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477648 -389.21919 -389.21919 -235.08639 -212.32813 -42.995837 -449.9352 -389.21919 0 477700 -389.22302 -389.22302 -6.8030712 6.6704599 -6.9311401 -20.148533 -389.22302 0 477800 -389.22334 -389.22334 -0.92016267 -1.3183372 -0.24821302 -1.1939378 -389.22334 0 477900 -389.22335 -389.22335 1.6212622 1.2242143 2.2315053 1.4080671 -389.22335 0 478000 -389.22335 -389.22335 0.096438162 0.68581738 0.54038232 -0.93688522 -389.22335 0 478100 -389.22335 -389.22335 0.18808156 0.20364212 0.059947508 0.30065505 -389.22335 0 478200 -389.22335 -389.22335 -0.032625758 -0.027404516 -0.024769952 -0.045702805 -389.22335 0 478300 -389.22335 -389.22335 0.023244109 0.022028092 0.025186653 0.022517582 -389.22335 0 478379 -389.22335 -389.22335 4.7907589e-05 0.00023238681 -0.00018913527 0.00010047123 -389.22335 0 Loop time of 0.733928 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.219192369 -389.223346525 -389.223346525 Force two-norm initial, final = 0.622377 1.78622e-06 Force max component initial, final = 0.543225 3.71938e-07 Final line search alpha, max atom move = 1 3.71938e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60137 | 0.60137 | 0.60137 | 0.0 | 81.94 Neigh | 0.049159 | 0.049159 | 0.049159 | 0.0 | 6.70 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 3.11 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.09 Other | | 0.05978 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 112 Dangerous builds = 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 : 478379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478379 -389.27749 -389.27749 -212.34463 -170.0802 -42.382325 -424.57136 -389.27749 0 478400 -389.28009 -389.28009 -81.921384 -84.278127 -83.67689 -77.809134 -389.28009 0 478500 -389.2807 -389.2807 7.2238176 8.1742695 6.4828448 7.0143385 -389.2807 0 478600 -389.28075 -389.28075 -0.23614105 -0.24700641 -1.1447374 0.68332063 -389.28075 0 478700 -389.28075 -389.28075 -0.03356192 0.0014714758 -0.11806583 0.015908596 -389.28075 0 478800 -389.28075 -389.28075 0.002328911 -0.0011000633 0.0033875584 0.0046992378 -389.28075 0 478900 -389.28075 -389.28075 5.9492961e-05 0.0001045636 -8.9725772e-06 8.2887862e-05 -389.28075 0 479000 -389.28075 -389.28075 6.4984094e-08 1.6387737e-09 1.3570487e-07 5.7608638e-08 -389.28075 0 479096 -389.28075 -389.28075 -5.0087513e-08 -3.7925248e-08 -5.2683501e-08 -5.9653791e-08 -389.28075 0 Loop time of 0.736841 on 1 procs for 717 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 = -389.277491579 -389.280749347 -389.280749347 Force two-norm initial, final = 0.571594 1.07398e-10 Force max component initial, final = 0.512345 7.19943e-11 Final line search alpha, max atom move = 1 7.19943e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60175 | 0.60175 | 0.60175 | 0.0 | 81.67 Neigh | 0.050294 | 0.050294 | 0.050294 | 0.0 | 6.83 Comm | 0.022521 | 0.022521 | 0.022521 | 0.0 | 3.06 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.10 Other | | 0.06143 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 110 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479096 -389.3309 -389.3309 -179.55943 -126.28498 -37.301819 -375.0915 -389.3309 0 479100 -389.33141 -389.33141 -323.72506 -396.68586 -595.33401 20.844696 -389.33141 0 479200 -389.33308 -389.33308 -2.5785901 -0.0014285095 -3.4004687 -4.3338732 -389.33308 0 479300 -389.3331 -389.3331 0.74035461 1.0101022 0.16357382 1.0473878 -389.3331 0 479400 -389.3331 -389.3331 -0.036523973 -0.13128075 0.047964586 -0.026255754 -389.3331 0 479500 -389.3331 -389.3331 0.062004714 0.057079476 0.090625664 0.038309001 -389.3331 0 479600 -389.3331 -389.3331 0.00049857121 -0.0010062787 0.0026564133 -0.00015442106 -389.3331 0 479700 -389.3331 -389.3331 -9.5774788e-06 -1.1167829e-05 -1.036785e-05 -7.1967575e-06 -389.3331 0 479800 -389.3331 -389.3331 6.5051161e-08 -2.9792802e-07 1.3340564e-06 -8.4097491e-07 -389.3331 0 479900 -389.3331 -389.3331 2.8678321e-09 3.6994571e-09 1.9352118e-09 2.9688276e-09 -389.3331 0 479960 -389.3331 -389.3331 1.0012994e-08 -6.2388035e-09 2.652713e-08 9.7506547e-09 -389.3331 0 Loop time of 0.849449 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 = -389.330896021 -389.333100762 -389.333100762 Force two-norm initial, final = 0.493154 3.56984e-11 Force max component initial, final = 0.452443 3.19838e-11 Final line search alpha, max atom move = 1 3.19838e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72483 | 0.72483 | 0.72483 | 0.0 | 85.33 Neigh | 0.025752 | 0.025752 | 0.025752 | 0.0 | 3.03 Comm | 0.024445 | 0.024445 | 0.024445 | 0.0 | 2.88 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.10 Other | | 0.0734 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 479960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479960 -389.37304 -389.37304 -140.33934 -86.092802 -27.862085 -307.06312 -389.37304 0 480000 -389.37419 -389.37419 4.5108761 14.674987 5.8467207 -6.9890793 -389.37419 0 480100 -389.37427 -389.37427 -0.19405975 -0.42305044 -0.09795898 -0.06116983 -389.37427 0 480200 -389.37427 -389.37427 -0.046787172 -0.032089306 -0.11244356 0.0041713541 -389.37427 0 480300 -389.37427 -389.37427 -0.13632629 -0.07091143 -0.32039058 -0.01767685 -389.37427 0 480400 -389.37427 -389.37427 -0.00061888324 -0.0028752775 0.0011914018 -0.00017277403 -389.37427 0 480500 -389.37427 -389.37427 -5.3485321e-05 -8.328666e-05 4.563265e-05 -0.00012280195 -389.37427 0 480600 -389.37427 -389.37427 -6.8275803e-05 -7.8615327e-05 -5.8575181e-05 -6.7636902e-05 -389.37427 0 480700 -389.37427 -389.37427 5.3960999e-08 -1.9981856e-07 2.0343486e-07 1.5826669e-07 -389.37427 0 480800 -389.37427 -389.37427 -1.0010382e-08 1.1442708e-08 -6.2325359e-09 -3.5241318e-08 -389.37427 0 480847 -389.37427 -389.37427 1.0018532e-09 1.0998858e-09 -9.8572945e-10 2.8914031e-09 -389.37427 0 Loop time of 0.839285 on 1 procs for 887 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 = -389.373036768 -389.37427338 -389.37427338 Force two-norm initial, final = 0.394977 6.9655e-12 Force max component initial, final = 0.370259 3.48692e-12 Final line search alpha, max atom move = 1 3.48692e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72444 | 0.72444 | 0.72444 | 0.0 | 86.32 Neigh | 0.017424 | 0.017424 | 0.017424 | 0.0 | 2.08 Comm | 0.023986 | 0.023986 | 0.023986 | 0.0 | 2.86 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.10 Other | | 0.07241 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 43 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 : 480847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480847 -389.39892 -389.39892 -98.861128 -54.889511 -15.415474 -226.2784 -389.39892 0 480900 -389.39939 -389.39939 -4.54831 -5.038436 -12.48797 3.8814761 -389.39939 0 481000 -389.39943 -389.39943 -0.10989452 0.28397385 0.051047295 -0.6647047 -389.39943 0 481100 -389.39943 -389.39943 -0.012322068 -0.021660559 0.027040308 -0.042345954 -389.39943 0 481200 -389.39943 -389.39943 2.8292202e-05 0.00169916 -0.0029547173 0.0013404339 -389.39943 0 481234 -389.39943 -389.39943 -5.3403832e-07 -8.7538687e-05 6.6979891e-05 1.8956681e-05 -389.39943 0 Loop time of 0.409889 on 1 procs for 387 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.398918155 -389.399431855 -389.399431855 Force two-norm initial, final = 0.285433 4.53353e-07 Force max component initial, final = 0.272779 1.05504e-07 Final line search alpha, max atom move = 0.5 5.27522e-08 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33112 | 0.33112 | 0.33112 | 0.0 | 80.78 Neigh | 0.031639 | 0.031639 | 0.031639 | 0.0 | 7.72 Comm | 0.012877 | 0.012877 | 0.012877 | 0.0 | 3.14 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.09 Other | | 0.0338 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 481234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481234 -389.4055 -389.4055 -55.276379 -30.777155 -1.6200872 -133.4319 -389.4055 0 481300 -389.40561 -389.40561 5.3812341 6.6418098 5.1030798 4.3988127 -389.40561 0 481400 -389.40561 -389.40561 -0.28928373 -0.96732066 -0.39446244 0.49393192 -389.40561 0 481500 -389.40561 -389.40561 -0.013482412 0.021044871 -0.076167789 0.01467568 -389.40561 0 481600 -389.40561 -389.40561 -0.0030097002 0.004219426 -0.015097468 0.0018489415 -389.40561 0 481666 -389.40561 -389.40561 -0.0001840812 -0.00017606934 -0.00016928164 -0.00020689262 -389.40561 0 Loop time of 0.425872 on 1 procs for 432 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405504003 -389.405613682 -389.405613682 Force two-norm initial, final = 0.165798 4.83707e-07 Force max component initial, final = 0.160825 2.49385e-07 Final line search alpha, max atom move = 1 2.49385e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3594 | 0.3594 | 0.3594 | 0.0 | 84.39 Neigh | 0.017356 | 0.017356 | 0.017356 | 0.0 | 4.08 Comm | 0.012422 | 0.012422 | 0.012422 | 0.0 | 2.92 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.09 Other | | 0.03621 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481666 -389.39182 -389.39182 -7.9968908 -4.7083019 12.469389 -31.751759 -389.39182 0 481700 -389.39189 -389.39189 5.530165 4.5087153 5.1599753 6.9218045 -389.39189 0 481800 -389.39189 -389.39189 -0.015157243 0.015133223 -0.021550967 -0.039053986 -389.39189 0 481900 -389.39189 -389.39189 -5.2350939e-05 -0.00012700379 0.00013822429 -0.00016827332 -389.39189 0 481901 -389.39189 -389.39189 0.0040984269 0.0031114511 0.004603343 0.0045804865 -389.39189 0 Loop time of 0.232529 on 1 procs for 235 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391818363 -389.391891633 -389.391891633 Force two-norm initial, final = 0.053263 8.71914e-06 Force max component initial, final = 0.0382668 5.54766e-06 Final line search alpha, max atom move = 1 5.54766e-06 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19817 | 0.19817 | 0.19817 | 0.0 | 85.23 Neigh | 0.0071604 | 0.0071604 | 0.0071604 | 0.0 | 3.08 Comm | 0.0067694 | 0.0067694 | 0.0067694 | 0.0 | 2.91 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.10 Other | | 0.02014 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 481901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481901 -389.3592 -389.3592 41.098813 26.173421 25.249751 71.873268 -389.3592 0 482000 -389.35962 -389.35962 -1.5003073 -1.536171 -1.8996446 -1.0651062 -389.35962 0 482100 -389.35962 -389.35962 -0.054576296 -0.21536358 0.0033769527 0.048257743 -389.35962 0 482200 -389.35962 -389.35962 -0.042655625 -0.021395878 -0.060539355 -0.046031641 -389.35962 0 482300 -389.35962 -389.35962 -0.035944663 -0.013212217 -0.028304208 -0.066317566 -389.35962 0 482400 -389.35962 -389.35962 3.2345577e-05 0.00025840933 4.8650012e-05 -0.00021002261 -389.35962 0 482500 -389.35962 -389.35962 -1.1536556e-05 -4.7033893e-05 -4.4454512e-07 1.2868772e-05 -389.35962 0 482600 -389.35962 -389.35962 2.5360944e-08 1.4965225e-07 -1.3244577e-08 -6.0324838e-08 -389.35962 0 482700 -389.35962 -389.35962 -5.1074287e-09 1.3778575e-08 -1.5911021e-08 -1.318984e-08 -389.35962 0 482723 -389.35962 -389.35962 1.2583548e-08 7.9814611e-09 1.4906324e-08 1.486286e-08 -389.35962 0 Loop time of 0.79466 on 1 procs for 822 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 = -389.359203977 -389.359618151 -389.359618151 Force two-norm initial, final = 0.119021 2.86138e-11 Force max component initial, final = 0.0866204 1.79661e-11 Final line search alpha, max atom move = 1 1.79661e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68671 | 0.68671 | 0.68671 | 0.0 | 86.41 Neigh | 0.014895 | 0.014895 | 0.014895 | 0.0 | 1.87 Comm | 0.022655 | 0.022655 | 0.022655 | 0.0 | 2.85 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.10 Other | | 0.06948 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482723 -389.31136 -389.31136 89.003969 60.300548 35.240445 171.47091 -389.31136 0 482800 -389.31243 -389.31243 1.1953584 1.7517585 0.75756594 1.0767507 -389.31243 0 482900 -389.31244 -389.31244 1.5521632 1.2216572 1.9913824 1.4434502 -389.31244 0 483000 -389.31244 -389.31244 0.056091801 0.068948764 0.029853728 0.069472913 -389.31244 0 483100 -389.31244 -389.31244 2.1607513e-06 -0.00049837178 0.00028467525 0.00022017878 -389.31244 0 483200 -389.31244 -389.31244 -3.9723598e-07 -4.5080381e-07 -3.9120141e-07 -3.4970273e-07 -389.31244 0 483266 -389.31244 -389.31244 6.3230742e-10 4.2245488e-09 -6.0368087e-09 3.7091822e-09 -389.31244 0 Loop time of 0.559222 on 1 procs for 543 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 = -389.311355012 -389.312440678 -389.312440678 Force two-norm initial, final = 0.245032 1.28422e-11 Force max component initial, final = 0.206672 7.27751e-12 Final line search alpha, max atom move = 1 7.27751e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46733 | 0.46733 | 0.46733 | 0.0 | 83.57 Neigh | 0.026906 | 0.026906 | 0.026906 | 0.0 | 4.81 Comm | 0.016646 | 0.016646 | 0.016646 | 0.0 | 2.98 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.10 Other | | 0.0477 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483266 -389.25384 -389.25384 135.71832 101.4823 42.15589 263.51678 -389.25384 0 483300 -389.2557 -389.2557 39.173148 10.396535 50.26946 56.853451 -389.2557 0 483400 -389.25584 -389.25584 -0.84302632 -0.32420843 -1.2247952 -0.98007538 -389.25584 0 483500 -389.25584 -389.25584 -0.88728499 -1.2903865 -0.26492642 -1.106542 -389.25584 0 483600 -389.25585 -389.25585 -0.081700815 0.044713235 -0.18367333 -0.10614235 -389.25585 0 483700 -389.25585 -389.25585 -0.0030946118 -0.0041813945 -0.0012048489 -0.0038975919 -389.25585 0 483800 -389.25585 -389.25585 -0.00011235955 -0.00011410064 -0.00011341964 -0.00010955838 -389.25585 0 483900 -389.25585 -389.25585 -2.1619784e-07 -7.7081611e-07 -6.19121e-07 7.4134359e-07 -389.25585 0 484000 -389.25585 -389.25585 -4.6298368e-07 -6.7610686e-07 -8.4814161e-07 1.3529742e-07 -389.25585 0 484100 -389.25585 -389.25585 9.5934237e-10 1.7442339e-09 1.356765e-09 -2.2297185e-10 -389.25585 0 484105 -389.25585 -389.25585 -1.8093869e-09 -2.5319794e-10 -5.0242841e-09 -1.506787e-10 -389.25585 0 Loop time of 0.806551 on 1 procs for 839 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 = -389.25384334 -389.255845046 -389.255845046 Force two-norm initial, final = 0.367105 6.92557e-12 Force max component initial, final = 0.317672 6.05891e-12 Final line search alpha, max atom move = 1 6.05891e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68909 | 0.68909 | 0.68909 | 0.0 | 85.44 Neigh | 0.025735 | 0.025735 | 0.025735 | 0.0 | 3.19 Comm | 0.022888 | 0.022888 | 0.022888 | 0.0 | 2.84 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.09 Other | | 0.06794 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 484105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484105 -389.21295 -389.21295 170.85873 64.326038 106.17207 342.07807 -389.21295 0 484200 -389.21475 -389.21475 6.3081444 9.933325 -3.4374382 12.428546 -389.21475 0 484300 -389.21476 -389.21476 3.6522866 1.0656041 0.86238173 9.0288739 -389.21476 0 484400 -389.21477 -389.21477 2.5001366 4.9415541 -2.0535354 4.6123912 -389.21477 0 484500 -389.21478 -389.21478 -5.4429526 -5.3326919 -5.6546159 -5.3415502 -389.21478 0 484600 -389.21478 -389.21478 0.27468274 0.32239631 0.25018215 0.25146975 -389.21478 0 484700 -389.21478 -389.21478 0.0058439847 0.012738719 -0.00016668844 0.0049599233 -389.21478 0 484800 -389.21478 -389.21478 0.026883535 0.02855741 0.028665912 0.023427284 -389.21478 0 484900 -389.21478 -389.21478 1.9334919e-06 -1.4884053e-05 -2.1203178e-05 4.1887707e-05 -389.21478 0 485000 -389.21478 -389.21478 2.5240442e-06 2.5188213e-06 2.7883754e-06 2.2649358e-06 -389.21478 0 485100 -389.21478 -389.21478 -3.650357e-09 -7.689555e-09 4.2586476e-09 -7.5201637e-09 -389.21478 0 485160 -389.21478 -389.21478 3.462289e-08 3.0674554e-08 3.1804493e-08 4.1389623e-08 -389.21478 0 Loop time of 1.00333 on 1 procs for 1055 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 = -389.212948644 -389.214776819 -389.214776819 Force two-norm initial, final = 0.449864 7.31573e-11 Force max component initial, final = 0.412497 4.99044e-11 Final line search alpha, max atom move = 1 4.99044e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8517 | 0.8517 | 0.8517 | 0.0 | 84.89 Neigh | 0.03846 | 0.03846 | 0.03846 | 0.0 | 3.83 Comm | 0.02878 | 0.02878 | 0.02878 | 0.0 | 2.87 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.10 Other | | 0.0832 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 485160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485160 -389.15063 -389.15063 202.64257 171.06682 56.229735 380.63117 -389.15063 0 485200 -389.15422 -389.15422 2.4497545 0.44011013 4.6613553 2.2477981 -389.15422 0 485300 -389.15453 -389.15453 -0.43096235 -0.61603985 -0.27971681 -0.3971304 -389.15453 0 485400 -389.15454 -389.15454 -0.55786483 -0.71164766 -0.53822401 -0.42372283 -389.15454 0 485500 -389.15454 -389.15454 -0.18520701 -0.39221583 -0.17483045 0.011425262 -389.15454 0 485600 -389.15454 -389.15454 -0.0078269671 -0.0095520254 -0.01351263 -0.00041624579 -389.15454 0 485700 -389.15454 -389.15454 -0.00065829361 -0.00099162576 -0.00051506987 -0.00046818521 -389.15454 0 485712 -389.15454 -389.15454 -2.7962628e-05 -0.00015218568 0.00021358468 -0.00014528689 -389.15454 0 Loop time of 0.512733 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.150626792 -389.15454018 -389.15454018 Force two-norm initial, final = 0.533084 4.8421e-07 Force max component initial, final = 0.459145 2.57793e-07 Final line search alpha, max atom move = 1 2.57793e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43487 | 0.43487 | 0.43487 | 0.0 | 84.81 Neigh | 0.020639 | 0.020639 | 0.020639 | 0.0 | 4.03 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 2.88 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.10 Other | | 0.04184 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 485712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485712 -389.09593 -389.09593 234.09889 216.13055 53.309937 432.85618 -389.09593 0 485800 -389.10073 -389.10073 -3.2864177 -4.053405 -2.9860328 -2.8198154 -389.10073 0 485900 -389.10076 -389.10076 -0.95901908 -0.62900778 -1.3681374 -0.87991208 -389.10076 0 486000 -389.10076 -389.10076 -3.6412811 -2.8545769 -5.2255604 -2.8437059 -389.10076 0 486100 -389.10077 -389.10077 -2.9157874 -3.7077162 -3.3501108 -1.6895352 -389.10077 0 486200 -389.10077 -389.10077 -0.73826243 -1.5055989 -0.32865463 -0.38053377 -389.10077 0 486300 -389.10077 -389.10077 -0.49961862 -0.47545778 -0.41168342 -0.61171466 -389.10077 0 486400 -389.10077 -389.10077 -1.0006856 -1.1472176 -0.90141959 -0.95341968 -389.10077 0 486500 -389.10077 -389.10077 -0.0004977368 -0.0061903446 0.015979026 -0.011281892 -389.10077 0 486600 -389.10077 -389.10077 0.00018578069 -0.0011509679 0.00028820445 0.0014201055 -389.10077 0 486700 -389.10077 -389.10077 -0.00019286846 -0.00019368426 -0.00020647914 -0.00017844197 -389.10077 0 486766 -389.10077 -389.10077 -2.5600082e-07 1.2532312e-07 -5.6731459e-06 4.7798203e-06 -389.10077 0 Loop time of 1.01988 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.095933879 -389.100768212 -389.100768212 Force two-norm initial, final = 0.61081 2.77586e-08 Force max component initial, final = 0.522391 6.85182e-09 Final line search alpha, max atom move = 1 6.85182e-09 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88733 | 0.88733 | 0.88733 | 0.0 | 87.00 Neigh | 0.014984 | 0.014984 | 0.014984 | 0.0 | 1.47 Comm | 0.028361 | 0.028361 | 0.028361 | 0.0 | 2.78 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.10 Other | | 0.088 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 486766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486766 -389.05317 -389.05317 249.24055 248.37528 46.187075 453.15928 -389.05317 0 486800 -389.05753 -389.05753 -64.936331 -59.926192 -42.936786 -91.946015 -389.05753 0 486900 -389.05828 -389.05828 4.0903945 2.2132137 7.8892046 2.1687651 -389.05828 0 487000 -389.05829 -389.05829 -0.21468687 -0.92293405 -0.40600156 0.684875 -389.05829 0 487100 -389.05829 -389.05829 0.18404112 0.37362219 0.30080422 -0.12230306 -389.05829 0 487200 -389.05829 -389.05829 0.0015713494 0.002009153 0.0019934197 0.00071147543 -389.05829 0 487300 -389.05829 -389.05829 1.5639554e-05 1.8126038e-05 5.206362e-06 2.3586261e-05 -389.05829 0 487400 -389.05829 -389.05829 5.463724e-07 5.389499e-07 5.8545592e-07 5.1471137e-07 -389.05829 0 487481 -389.05829 -389.05829 2.2891138e-08 2.8746364e-08 4.1263262e-08 -1.3362122e-09 -389.05829 0 Loop time of 0.742926 on 1 procs for 715 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 = -389.053166765 -389.058287429 -389.058287429 Force two-norm initial, final = 0.646763 6.4681e-11 Force max component initial, final = 0.547211 4.9871e-11 Final line search alpha, max atom move = 1 4.9871e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61339 | 0.61339 | 0.61339 | 0.0 | 82.56 Neigh | 0.043453 | 0.043453 | 0.043453 | 0.0 | 5.85 Comm | 0.022246 | 0.022246 | 0.022246 | 0.0 | 2.99 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.09 Other | | 0.06298 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 487481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487481 -389.02451 -389.02451 243.55383 258.73859 36.274384 435.6485 -389.02451 0 487500 -389.02775 -389.02775 -123.72554 -346.76048 60.052106 -84.468257 -389.02775 0 487600 -389.02904 -389.02904 -35.40822 -36.128767 -59.743857 -10.352036 -389.02904 0 487700 -389.02905 -389.02905 -1.1186397 -2.0385245 -1.8662015 0.54880699 -389.02905 0 487800 -389.02905 -389.02905 -0.46945807 -0.91862254 -0.0027887287 -0.48696293 -389.02905 0 487900 -389.02905 -389.02905 -0.088937019 -0.11658812 -0.055100353 -0.095122587 -389.02905 0 488000 -389.02905 -389.02905 -0.027729747 -0.022269971 -0.032784247 -0.028135021 -389.02905 0 488100 -389.02905 -389.02905 -4.8904209e-05 0.00025249651 -0.00049450086 9.5291725e-05 -389.02905 0 488200 -389.02905 -389.02905 -0.00010031148 -1.1172536e-05 -0.000196819 -9.294289e-05 -389.02905 0 488259 -389.02905 -389.02905 -6.7717445e-08 -6.8436774e-08 -7.2516326e-08 -6.2199234e-08 -389.02905 0 Loop time of 0.760293 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.024512702 -389.029047193 -389.029047193 Force two-norm initial, final = 0.629998 1.72367e-10 Force max component initial, final = 0.526405 8.77014e-11 Final line search alpha, max atom move = 1 8.77014e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63626 | 0.63626 | 0.63626 | 0.0 | 83.69 Neigh | 0.037391 | 0.037391 | 0.037391 | 0.0 | 4.92 Comm | 0.022254 | 0.022254 | 0.022254 | 0.0 | 2.93 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.09 Other | | 0.06353 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 488259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488259 -389.00874 -389.00874 215.4987 241.29781 25.285981 379.91231 -389.00874 0 488300 -389.01148 -389.01148 17.435606 -2.6444315 50.161548 4.7897014 -389.01148 0 488400 -389.01196 -389.01196 1.4344776 0.89413584 1.5282331 1.8810639 -389.01196 0 488500 -389.01197 -389.01197 -0.52909827 -0.41743309 -0.22451658 -0.94534513 -389.01197 0 488600 -389.01197 -389.01197 -0.40917313 -0.23702829 -0.27794244 -0.71254865 -389.01197 0 488700 -389.01197 -389.01197 0.021809834 0.038288987 0.032004589 -0.0048640748 -389.01197 0 488800 -389.01197 -389.01197 -0.00032893453 0.00023010834 0.0037886857 -0.0050055976 -389.01197 0 488900 -389.01197 -389.01197 -0.00023333152 0.00010642773 -0.005158063 0.0043516407 -389.01197 0 489000 -389.01197 -389.01197 1.2822175e-05 -0.00019024119 0.00019291646 3.5791257e-05 -389.01197 0 489100 -389.01197 -389.01197 -5.3279806e-07 -3.462647e-07 -5.5650325e-07 -6.9562623e-07 -389.01197 0 489200 -389.01197 -389.01197 1.8698325e-09 2.4918392e-09 4.6398104e-10 2.6536772e-09 -389.01197 0 489267 -389.01197 -389.01197 -2.2301947e-09 -2.5704788e-09 -2.5213502e-09 -1.5987553e-09 -389.01197 0 Loop time of 1.00311 on 1 procs for 1008 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 = -389.008737803 -389.01196794 -389.01196794 Force two-norm initial, final = 0.556748 4.98282e-12 Force max component initial, final = 0.459351 3.10908e-12 Final line search alpha, max atom move = 1 3.10908e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85047 | 0.85047 | 0.85047 | 0.0 | 84.78 Neigh | 0.037587 | 0.037587 | 0.037587 | 0.0 | 3.75 Comm | 0.028801 | 0.028801 | 0.028801 | 0.0 | 2.87 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.09 Other | | 0.08513 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489267 -389.00228 -389.00228 167.60077 195.76238 14.478209 292.56172 -389.00228 0 489300 -389.00378 -389.00378 40.224348 42.218417 24.480322 53.974306 -389.00378 0 489400 -389.00401 -389.00401 0.68174706 -4.3678423 4.0516079 2.3614756 -389.00401 0 489500 -389.00402 -389.00402 -0.17287788 -0.4407959 0.65384555 -0.73168329 -389.00402 0 489600 -389.00402 -389.00402 0.016293577 0.034151897 0.039573344 -0.02484451 -389.00402 0 489700 -389.00402 -389.00402 0.00033582974 -0.0037626768 0.00092329585 0.0038468701 -389.00402 0 489751 -389.00402 -389.00402 -0.0016496646 -0.003529005 0.013341923 -0.014761912 -389.00402 0 Loop time of 0.490279 on 1 procs for 484 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 = -389.002278841 -389.00401602 -389.00401602 Force two-norm initial, final = 0.433582 2.47856e-05 Force max component initial, final = 0.353932 1.7858e-05 Final line search alpha, max atom move = 1 1.7858e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39445 | 0.39445 | 0.39445 | 0.0 | 80.45 Neigh | 0.04147 | 0.04147 | 0.04147 | 0.0 | 8.46 Comm | 0.01506 | 0.01506 | 0.01506 | 0.0 | 3.07 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.10 Other | | 0.03872 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 489751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489751 -389.00132 -389.00132 108.33248 130.3035 5.0703174 189.62363 -389.00132 0 489800 -389.00187 -389.00187 -1.8209904 -4.5888636 4.7671124 -5.6412199 -389.00187 0 489900 -389.00193 -389.00193 -0.22573595 -0.69169658 -2.2240347 2.2385234 -389.00193 0 490000 -389.00193 -389.00193 0.45333282 0.41350725 0.63750521 0.308986 -389.00193 0 490100 -389.00193 -389.00193 0.072473296 0.26073356 0.019831899 -0.063145569 -389.00193 0 490200 -389.00193 -389.00193 0.00065816042 0.0019087258 0.00040127134 -0.00033551591 -389.00193 0 490227 -389.00193 -389.00193 -0.0013286786 -0.0053132139 0.0072344056 -0.0059072274 -389.00193 0 Loop time of 0.501964 on 1 procs for 476 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 = -389.001322319 -389.00192744 -389.00192744 Force two-norm initial, final = 0.281926 1.35526e-05 Force max component initial, final = 0.229496 8.75887e-06 Final line search alpha, max atom move = 1 8.75887e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41392 | 0.41392 | 0.41392 | 0.0 | 82.46 Neigh | 0.030147 | 0.030147 | 0.030147 | 0.0 | 6.01 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 2.97 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.09 Other | | 0.04242 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 490227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490227 -389.0034 -389.0034 43.155098 52.436441 -3.3430603 80.371912 -389.0034 0 490300 -389.00345 -389.00345 0.050214348 -0.38923162 0.66387295 -0.12399828 -389.00345 0 490400 -389.00345 -389.00345 0.42079727 1.0746663 0.32106133 -0.1333358 -389.00345 0 490500 -389.00345 -389.00345 0.30012183 -0.1085162 0.3947111 0.61417059 -389.00345 0 490600 -389.00345 -389.00345 0.018794971 0.14872512 -0.17119846 0.078858252 -389.00345 0 490700 -389.00345 -389.00345 0.0006822378 -0.0032024012 0.0089212237 -0.003672109 -389.00345 0 490800 -389.00345 -389.00345 2.1790628e-06 -2.550648e-05 1.1377611e-06 3.0905907e-05 -389.00345 0 490900 -389.00345 -389.00345 5.8624602e-06 6.732818e-06 5.7909228e-06 5.0636399e-06 -389.00345 0 491000 -389.00345 -389.00345 8.4349161e-08 2.3795328e-07 9.6736067e-08 -8.1641863e-08 -389.00345 0 491065 -389.00345 -389.00345 5.0755939e-09 2.9103952e-09 -1.7738697e-09 1.4090256e-08 -389.00345 0 Loop time of 0.826025 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003396852 -389.003452031 -389.003452031 Force two-norm initial, final = 0.116647 1.80416e-11 Force max component initial, final = 0.0972963 1.70571e-11 Final line search alpha, max atom move = 1 1.70571e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7219 | 0.7219 | 0.7219 | 0.0 | 87.39 Neigh | 0.0088925 | 0.0088925 | 0.0088925 | 0.0 | 1.08 Comm | 0.022685 | 0.022685 | 0.022685 | 0.0 | 2.75 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.10 Other | | 0.07158 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 491065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491065 -389.00767 -389.00767 -23.907244 -30.248433 -10.739723 -30.733575 -389.00767 0 491100 -389.00778 -389.00778 -2.6312768 -22.085522 16.352021 -2.1603289 -389.00778 0 491200 -389.00779 -389.00779 -0.33195903 -0.091288804 -0.63804126 -0.26654702 -389.00779 0 491300 -389.00779 -389.00779 0.00095707434 -0.00074049837 -0.0079528937 0.011564615 -389.00779 0 491400 -389.00779 -389.00779 -0.00077392911 -0.00087785813 -3.3008441e-05 -0.0014109208 -389.00779 0 491500 -389.00779 -389.00779 1.4846121e-07 8.1339626e-08 1.0763877e-07 2.5640523e-07 -389.00779 0 491600 -389.00779 -389.00779 -1.1706561e-08 -1.7350538e-09 -2.4484948e-08 -8.8996799e-09 -389.00779 0 491662 -389.00779 -389.00779 -1.1083528e-08 -5.2668705e-09 -1.6534617e-08 -1.1449097e-08 -389.00779 0 Loop time of 0.575817 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007666378 -389.007791452 -389.007791452 Force two-norm initial, final = 0.061176 2.85504e-11 Force max component initial, final = 0.0372085 2.00163e-11 Final line search alpha, max atom move = 1 2.00163e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50454 | 0.50454 | 0.50454 | 0.0 | 87.62 Neigh | 0.0055037 | 0.0055037 | 0.0055037 | 0.0 | 0.96 Comm | 0.015739 | 0.015739 | 0.015739 | 0.0 | 2.73 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.10 Other | | 0.04937 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 14 Dangerous builds = 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 : 491662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491662 -389.01489 -389.01489 -88.546452 -109.2294 -16.824178 -139.58578 -389.01489 0 491700 -389.01562 -389.01562 -6.1136468 -11.427404 -6.2848052 -0.62873124 -389.01562 0 491800 -389.01564 -389.01564 -5.0336036 -6.6401175 -1.1908326 -7.2698608 -389.01564 0 491900 -389.01565 -389.01565 -4.3660662 -5.5860937 -0.88013636 -6.6319685 -389.01565 0 492000 -389.01565 -389.01565 -2.313007 -4.5372395 -0.32982725 -2.0719544 -389.01565 0 492100 -389.01566 -389.01566 -1.7603343 -2.4774636 -1.0325465 -1.7709927 -389.01566 0 492200 -389.01566 -389.01566 -1.2202072 -1.3532189 -1.7383876 -0.56901501 -389.01566 0 492300 -389.01566 -389.01566 -0.79506681 -0.91691159 -0.27017038 -1.1981185 -389.01566 0 492400 -389.01566 -389.01566 -0.43891698 -0.37826459 -0.40167789 -0.53680846 -389.01566 0 492500 -389.01566 -389.01566 -0.01490409 -0.022108622 -0.031276484 0.0086728376 -389.01566 0 492600 -389.01566 -389.01566 0.0022261511 0.0090880332 -0.010721341 0.0083117608 -389.01566 0 492700 -389.01566 -389.01566 0.0016582846 0.0010596795 0.0025198345 0.0013953398 -389.01566 0 492800 -389.01566 -389.01566 2.2293028e-09 4.845286e-09 1.0652442e-07 -1.046818e-07 -389.01566 0 492900 -389.01566 -389.01566 1.9087348e-09 1.0787563e-08 -1.9300154e-09 -3.1313435e-09 -389.01566 0 492910 -389.01566 -389.01566 -2.5385515e-09 -1.3368573e-08 1.5603637e-09 4.1925552e-09 -389.01566 0 Loop time of 1.23124 on 1 procs for 1248 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014894695 -389.015664824 -389.015664824 Force two-norm initial, final = 0.224452 1.80045e-11 Force max component initial, final = 0.16898 1.61815e-11 Final line search alpha, max atom move = 1 1.61815e-11 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0592 | 1.0592 | 1.0592 | 0.0 | 86.02 Neigh | 0.030362 | 0.030362 | 0.030362 | 0.0 | 2.47 Comm | 0.034447 | 0.034447 | 0.034447 | 0.0 | 2.80 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.09 Other | | 0.1059 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 492910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492910 -389.02725 -389.02725 -146.88379 -176.94879 -22.68073 -241.02184 -389.02725 0 493000 -389.02902 -389.02902 8.7456366 -6.1239795 20.823978 11.536911 -389.02902 0 493100 -389.02911 -389.02911 -1.7415838 -1.8741394 -0.75147982 -2.5991323 -389.02911 0 493200 -389.02912 -389.02912 -2.6168047 -2.6816824 -2.9292778 -2.239454 -389.02912 0 493300 -389.02912 -389.02912 0.13280502 -0.10861289 0.39968643 0.10734153 -389.02912 0 493400 -389.02912 -389.02912 -0.086713376 -0.068323156 -0.09189459 -0.099922382 -389.02912 0 493500 -389.02912 -389.02912 0.019720008 0.025896882 0.022873783 0.010389359 -389.02912 0 493600 -389.02912 -389.02912 -0.0020559403 -0.001655816 -0.00057523554 -0.0039367695 -389.02912 0 493700 -389.02912 -389.02912 -3.4637537e-06 3.3932414e-05 3.1585275e-05 -7.590895e-05 -389.02912 0 493771 -389.02912 -389.02912 1.010572e-06 1.2981053e-06 1.9719253e-06 -2.3831474e-07 -389.02912 0 Loop time of 0.834072 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027248635 -389.029119773 -389.029119773 Force two-norm initial, final = 0.375015 1.19837e-08 Force max component initial, final = 0.291708 2.56189e-09 Final line search alpha, max atom move = 1 2.56189e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70911 | 0.70911 | 0.70911 | 0.0 | 85.02 Neigh | 0.030698 | 0.030698 | 0.030698 | 0.0 | 3.68 Comm | 0.023843 | 0.023843 | 0.023843 | 0.0 | 2.86 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.10 Other | | 0.06949 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 493771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493771 -389.04772 -389.04772 -196.41168 -228.05006 -29.468076 -331.71691 -389.04772 0 493800 -389.05054 -389.05054 -43.710349 -82.736067 -53.030975 4.6359948 -389.05054 0 493900 -389.05092 -389.05092 -1.633447 -2.1664318 -4.369529 1.6356196 -389.05092 0 494000 -389.05093 -389.05093 -1.0076824 -1.1330841 -1.6400833 -0.24987983 -389.05093 0 494100 -389.05093 -389.05093 -1.0114312 -1.9525927 -0.84034937 -0.24135159 -389.05093 0 494200 -389.05093 -389.05093 -0.37038448 -0.30342084 -0.45803441 -0.34969819 -389.05093 0 494300 -389.05093 -389.05093 -0.12262596 -0.12136117 -0.074733147 -0.17178357 -389.05093 0 494393 -389.05093 -389.05093 0.076290163 0.059326248 0.07346474 0.096079499 -389.05093 0 Loop time of 0.595352 on 1 procs for 622 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 = -389.047717699 -389.050927365 -389.050927365 Force two-norm initial, final = 0.503617 0.000192121 Force max component initial, final = 0.401325 0.000116239 Final line search alpha, max atom move = 1 0.000116239 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50659 | 0.50659 | 0.50659 | 0.0 | 85.09 Neigh | 0.020562 | 0.020562 | 0.020562 | 0.0 | 3.45 Comm | 0.017074 | 0.017074 | 0.017074 | 0.0 | 2.87 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.10 Other | | 0.0504 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 494393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494393 -389.07911 -389.07911 -233.85723 -257.42704 -37.526727 -406.61792 -389.07911 0 494400 -389.0816 -389.0816 0.65526263 8.4876138 16.15206 -22.673886 -389.0816 0 494500 -389.08349 -389.08349 -3.6696954 -6.0792944 -1.4032562 -3.5265357 -389.08349 0 494600 -389.08354 -389.08354 -0.059897829 -0.68271939 0.73988323 -0.23685733 -389.08354 0 494700 -389.08354 -389.08354 -0.24214644 -0.23616726 -0.29207 -0.19820206 -389.08354 0 494800 -389.08354 -389.08354 -0.082575285 0.0078501646 -0.1900447 -0.065531322 -389.08354 0 494900 -389.08354 -389.08354 -0.00047572999 0.0011729763 -0.0036735574 0.0010733911 -389.08354 0 495000 -389.08354 -389.08354 -1.4514217e-05 -2.4550839e-07 -2.7782881e-05 -1.5514262e-05 -389.08354 0 495100 -389.08354 -389.08354 4.7702276e-09 3.5996405e-08 -1.0603367e-08 -1.1082355e-08 -389.08354 0 495200 -389.08354 -389.08354 -8.4013209e-09 -1.0803853e-08 -8.6671426e-09 -5.7329674e-09 -389.08354 0 495300 -389.08354 -389.08354 -1.6227152e-09 4.1156866e-09 -6.8128019e-09 -2.1710302e-09 -389.08354 0 495346 -389.08354 -389.08354 1.058729e-09 1.5846537e-09 1.7442976e-09 -1.527642e-10 -389.08354 0 Loop time of 0.921975 on 1 procs for 953 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 = -389.079108274 -389.08354071 -389.08354071 Force two-norm initial, final = 0.601828 3.7147e-12 Force max component initial, final = 0.4917 2.10766e-12 Final line search alpha, max atom move = 1 2.10766e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79006 | 0.79006 | 0.79006 | 0.0 | 85.69 Neigh | 0.028271 | 0.028271 | 0.028271 | 0.0 | 3.07 Comm | 0.026006 | 0.026006 | 0.026006 | 0.0 | 2.82 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.10 Other | | 0.07653 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 495346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495346 -389.12269 -389.12269 -255.60014 -261.67064 -46.169062 -458.96071 -389.12269 0 495400 -389.12758 -389.12758 38.525036 33.018135 37.133762 45.423211 -389.12758 0 495500 -389.12782 -389.12782 1.8231379 1.9836557 1.9712121 1.5145461 -389.12782 0 495600 -389.12782 -389.12782 0.4281997 0.55435781 0.63082682 0.099414461 -389.12782 0 495700 -389.12782 -389.12782 -0.17615645 0.059868174 -0.11357924 -0.4747583 -389.12782 0 495800 -389.12782 -389.12782 -0.25611632 -0.47942083 0.16040891 -0.44933703 -389.12782 0 495900 -389.12782 -389.12782 -0.20449706 -0.17402765 -0.33150243 -0.1079611 -389.12782 0 496000 -389.12782 -389.12782 -0.00038029705 -0.010687023 0.0063017096 0.0032444223 -389.12782 0 496100 -389.12782 -389.12782 -1.4065327e-06 -1.4775401e-05 4.5482716e-06 6.0075315e-06 -389.12782 0 496200 -389.12782 -389.12782 4.6115805e-06 9.5311834e-06 1.0624342e-05 -6.3207834e-06 -389.12782 0 496216 -389.12782 -389.12782 -6.942859e-06 -6.6805936e-06 -4.9615742e-06 -9.1864091e-06 -389.12782 0 Loop time of 0.855584 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.122687762 -389.127823041 -389.127823041 Force two-norm initial, final = 0.660982 1.50049e-08 Force max component initial, final = 0.554677 1.11026e-08 Final line search alpha, max atom move = 1 1.11026e-08 Iterations, force evaluations = 870 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72366 | 0.72366 | 0.72366 | 0.0 | 84.58 Neigh | 0.035146 | 0.035146 | 0.035146 | 0.0 | 4.11 Comm | 0.024552 | 0.024552 | 0.024552 | 0.0 | 2.87 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.09 Other | | 0.07127 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 496216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496216 -389.17697 -389.17697 -257.65366 -240.79231 -52.080453 -480.08823 -389.17697 0 496300 -389.18185 -389.18185 -0.7865399 3.1678113 -5.6236063 0.096175342 -389.18185 0 496400 -389.18202 -389.18202 -0.28698995 -0.59101006 -0.15788956 -0.11207024 -389.18202 0 496500 -389.18202 -389.18202 -0.072289153 -0.045840784 -0.035099122 -0.13592755 -389.18202 0 496600 -389.18202 -389.18202 -0.090495194 -0.10744709 -0.071351726 -0.092686761 -389.18202 0 496700 -389.18202 -389.18202 -0.00035769239 0.00043253537 0.0011299269 -0.0026355395 -389.18202 0 496758 -389.18202 -389.18202 -8.4752376e-05 0.0002504055 6.6401946e-05 -0.00057106458 -389.18202 0 Loop time of 0.564746 on 1 procs for 542 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 = -389.176972643 -389.18202246 -389.18202246 Force two-norm initial, final = 0.672418 1.23181e-06 Force max component initial, final = 0.579861 6.89789e-07 Final line search alpha, max atom move = 1 6.89789e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46289 | 0.46289 | 0.46289 | 0.0 | 81.96 Neigh | 0.038121 | 0.038121 | 0.038121 | 0.0 | 6.75 Comm | 0.016987 | 0.016987 | 0.016987 | 0.0 | 3.01 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.09 Other | | 0.04614 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 496758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496758 -389.23741 -389.23741 -241.62699 -202.06897 -53.720219 -469.09179 -389.23741 0 496800 -389.24144 -389.24144 -6.7318953 3.1776855 -10.147662 -13.22571 -389.24144 0 496900 -389.24169 -389.24169 0.82695929 0.30211167 1.3871147 0.79165151 -389.24169 0 497000 -389.2417 -389.2417 0.96147519 0.33969837 1.4372304 1.1074968 -389.2417 0 497100 -389.2417 -389.2417 1.0741487 1.3527196 1.9114113 -0.041684741 -389.2417 0 497200 -389.2417 -389.2417 0.0080105439 0.018917049 0.006471176 -0.0013565931 -389.2417 0 497300 -389.2417 -389.2417 0.044351791 0.046688565 0.0030510261 0.083315782 -389.2417 0 497384 -389.2417 -389.2417 0.0084768632 0.0072167644 0.01000336 0.0082104648 -389.2417 0 Loop time of 0.654148 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.237412392 -389.241699262 -389.241699262 Force two-norm initial, final = 0.639549 5.2273e-05 Force max component initial, final = 0.566253 1.20676e-05 Final line search alpha, max atom move = 1 1.20676e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53972 | 0.53972 | 0.53972 | 0.0 | 82.51 Neigh | 0.04086 | 0.04086 | 0.04086 | 0.0 | 6.25 Comm | 0.019577 | 0.019577 | 0.019577 | 0.0 | 2.99 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.0533 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 95 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 : 497384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497384 -389.29745 -389.29745 -212.3996 -156.61978 -50.53559 -430.04345 -389.29745 0 497400 -389.30007 -389.30007 127.53553 159.90503 96.955265 125.74628 -389.30007 0 497500 -389.3006 -389.3006 -14.72446 -12.687084 -17.298737 -14.18756 -389.3006 0 497600 -389.30062 -389.30062 -0.14460356 -0.62860354 -0.0080016358 0.2027945 -389.30062 0 497700 -389.30062 -389.30062 0.4902465 0.51739141 0.75269409 0.20065398 -389.30062 0 497800 -389.30062 -389.30062 0.013326895 0.075660624 0.032003943 -0.067683884 -389.30062 0 497900 -389.30062 -389.30062 -0.0011366145 -0.00093463172 0.00019599676 -0.0026712086 -389.30062 0 498000 -389.30062 -389.30062 5.0515654e-06 0.00031523311 -0.00029012658 -9.9518261e-06 -389.30062 0 498100 -389.30062 -389.30062 -5.1108054e-06 -5.7079378e-06 -5.1893335e-06 -4.4351449e-06 -389.30062 0 498200 -389.30062 -389.30062 6.8378455e-11 -2.1229727e-08 -7.9874653e-09 2.9422327e-08 -389.30062 0 498239 -389.30062 -389.30062 2.5942032e-09 3.0202498e-09 4.1009093e-10 4.3522689e-09 -389.30062 0 Loop time of 0.854355 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 = -389.297451213 -389.300620948 -389.300620948 Force two-norm initial, final = 0.572345 8.28905e-12 Force max component initial, final = 0.518855 5.25175e-12 Final line search alpha, max atom move = 1 5.25175e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72648 | 0.72648 | 0.72648 | 0.0 | 85.03 Neigh | 0.030795 | 0.030795 | 0.030795 | 0.0 | 3.60 Comm | 0.024528 | 0.024528 | 0.024528 | 0.0 | 2.87 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.09 Other | | 0.07159 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 498239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498239 -389.35006 -389.35006 -174.36951 -111.95725 -42.402093 -368.74919 -389.35006 0 498300 -389.35197 -389.35197 17.423811 20.734189 22.444925 9.0923204 -389.35197 0 498400 -389.35207 -389.35207 3.7365178 3.1737395 4.9091777 3.1266363 -389.35207 0 498500 -389.35207 -389.35207 1.7558337 2.1351374 1.9407223 1.1916414 -389.35207 0 498600 -389.35207 -389.35207 -0.046479779 -0.05106821 -0.039274906 -0.049096221 -389.35207 0 498700 -389.35207 -389.35207 -5.1681553e-06 8.9628661e-05 -0.00015865323 5.3520107e-05 -389.35207 0 498800 -389.35207 -389.35207 -1.0221984e-08 -8.7064273e-08 -1.7209067e-08 7.360739e-08 -389.35207 0 498900 -389.35207 -389.35207 -2.4824822e-08 -3.0046697e-09 -3.7175739e-08 -3.4294059e-08 -389.35207 0 498921 -389.35207 -389.35207 1.3338086e-09 9.1887618e-10 1.5871702e-09 1.4953794e-09 -389.35207 0 Loop time of 0.709143 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350063688 -389.352073178 -389.352073178 Force two-norm initial, final = 0.480184 5.91562e-12 Force max component initial, final = 0.444716 1.91339e-12 Final line search alpha, max atom move = 1 1.91339e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58507 | 0.58507 | 0.58507 | 0.0 | 82.50 Neigh | 0.044567 | 0.044567 | 0.044567 | 0.0 | 6.28 Comm | 0.021087 | 0.021087 | 0.021087 | 0.0 | 2.97 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.10 Other | | 0.05759 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 498921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498921 -389.3891 -389.3891 -132.04433 -74.18909 -30.173677 -291.77023 -389.3891 0 499000 -389.39012 -389.39012 2.5781856 2.6610384 4.7933747 0.28014377 -389.39012 0 499100 -389.39014 -389.39014 0.16232189 0.63768253 -0.3536185 0.20290163 -389.39014 0 499200 -389.39014 -389.39014 -0.025454517 -0.018832848 -0.06966795 0.012137246 -389.39014 0 499300 -389.39014 -389.39014 -0.0029762665 -0.064187486 0.081878304 -0.026619617 -389.39014 0 499400 -389.39014 -389.39014 -2.575732e-05 -0.00019583847 -5.145681e-05 0.00017002332 -389.39014 0 499500 -389.39014 -389.39014 -1.1622962e-07 3.3315673e-06 -5.9479747e-06 2.2677185e-06 -389.39014 0 499600 -389.39014 -389.39014 -1.8095253e-09 4.1409451e-09 -1.2345315e-08 2.7757938e-09 -389.39014 0 499700 -389.39014 -389.39014 -4.0126229e-09 -7.6223696e-09 7.409404e-10 -5.1564395e-09 -389.39014 0 499720 -389.39014 -389.39014 -5.2752703e-09 -5.5991698e-09 -6.738508e-09 -3.488133e-09 -389.39014 0 Loop time of 0.795716 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389101881 -389.390139734 -389.390139734 Force two-norm initial, final = 0.372454 1.75427e-11 Force max component initial, final = 0.351764 8.12172e-12 Final line search alpha, max atom move = 1 8.12172e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67894 | 0.67894 | 0.67894 | 0.0 | 85.32 Neigh | 0.026706 | 0.026706 | 0.026706 | 0.0 | 3.36 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 2.85 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.09 Other | | 0.06646 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499720 -389.41022 -389.41022 -88.628937 -46.852348 -15.759194 -203.27527 -389.41022 0 499800 -389.41057 -389.41057 -2.5817363 -4.5604444 3.9022362 -7.0870008 -389.41057 0 499900 -389.41059 -389.41059 0.15978271 -0.44718642 0.068041194 0.85849335 -389.41059 0 500000 -389.41059 -389.41059 -0.016562082 -0.021394905 -0.13456466 0.10627332 -389.41059 0 500100 -389.41059 -389.41059 -0.00045854615 7.7136285e-05 -0.036947528 0.035494753 -389.41059 0 500200 -389.41059 -389.41059 -0.00044573988 -0.00064714015 -0.00031218777 -0.00037789171 -389.41059 0 500300 -389.41059 -389.41059 6.361747e-06 -1.1231162e-05 2.2438723e-05 7.8776798e-06 -389.41059 0 500400 -389.41059 -389.41059 -1.2373603e-07 -1.894021e-06 2.244629e-06 -7.2181615e-07 -389.41059 0 500500 -389.41059 -389.41059 -2.0531396e-07 -2.76342e-07 -1.749955e-07 -1.6460439e-07 -389.41059 0 500542 -389.41059 -389.41059 7.3352152e-09 1.0651334e-08 1.5365846e-08 -4.0115347e-09 -389.41059 0 Loop time of 0.810964 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 = -389.410215203 -389.410586102 -389.410586102 Force two-norm initial, final = 0.255108 2.90097e-11 Force max component initial, final = 0.245016 1.85174e-11 Final line search alpha, max atom move = 1 1.85174e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69881 | 0.69881 | 0.69881 | 0.0 | 86.17 Neigh | 0.018789 | 0.018789 | 0.018789 | 0.0 | 2.32 Comm | 0.022955 | 0.022955 | 0.022955 | 0.0 | 2.83 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.09 Other | | 0.06949 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 44 Dangerous builds = 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 : 500542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500542 -389.41113 -389.41113 -42.544178 -22.997815 -0.84747973 -103.78724 -389.41113 0 500600 -389.41119 -389.41119 -2.6677512 -5.82404 1.4409744 -3.6201881 -389.41119 0 500700 -389.41119 -389.41119 0.6330003 1.0560945 0.80668859 0.036217838 -389.41119 0 500800 -389.41119 -389.41119 0.04895955 0.044609654 0.046788322 0.055480673 -389.41119 0 500900 -389.41119 -389.41119 -0.052735081 -0.051582358 -0.051846971 -0.054775913 -389.41119 0 501000 -389.41119 -389.41119 -6.5796605e-06 2.9383328e-08 -1.8440711e-05 -1.3276533e-06 -389.41119 0 501100 -389.41119 -389.41119 -3.0112231e-07 -2.8084981e-06 8.1695491e-06 -6.264418e-06 -389.41119 0 501200 -389.41119 -389.41119 -1.9206821e-08 -1.7947809e-08 -1.6212472e-08 -2.3460182e-08 -389.41119 0 501300 -389.41119 -389.41119 -1.8990299e-09 -7.3773124e-09 2.7152481e-09 -1.0350256e-09 -389.41119 0 501346 -389.41119 -389.41119 9.9366006e-10 1.1295517e-09 7.7860569e-10 1.0728228e-09 -389.41119 0 Loop time of 0.793718 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 = -389.411134314 -389.411193018 -389.411193018 Force two-norm initial, final = 0.128815 4.30527e-12 Force max component initial, final = 0.12508 1.36118e-12 Final line search alpha, max atom move = 1 1.36118e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68877 | 0.68877 | 0.68877 | 0.0 | 86.78 Neigh | 0.013812 | 0.013812 | 0.013812 | 0.0 | 1.74 Comm | 0.022055 | 0.022055 | 0.022055 | 0.0 | 2.78 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.10 Other | | 0.06814 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 501346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501346 -389.39178 -389.39178 6.1607195 4.4875219 13.23421 0.76042642 -389.39178 0 501400 -389.39191 -389.39191 2.2426941 3.2474018 0.75804007 2.7226406 -389.39191 0 501500 -389.39191 -389.39191 0.015261829 0.01728094 0.012304463 0.016200083 -389.39191 0 501600 -389.39191 -389.39191 -0.00046397196 -0.00044464956 -0.00067582272 -0.00027144358 -389.39191 0 501700 -389.39191 -389.39191 -3.5742256e-08 -2.3280404e-06 6.0255752e-06 -3.8047615e-06 -389.39191 0 501800 -389.39191 -389.39191 7.8021285e-09 7.1887191e-09 1.1135199e-08 5.0824675e-09 -389.39191 0 501818 -389.39191 -389.39191 -9.8317201e-09 -1.1450856e-08 -1.3411223e-08 -4.6330811e-09 -389.39191 0 Loop time of 0.440867 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391781233 -389.39190992 -389.39190992 Force two-norm initial, final = 0.046015 3.50102e-11 Force max component initial, final = 0.0159483 1.61615e-11 Final line search alpha, max atom move = 1 1.61615e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38593 | 0.38593 | 0.38593 | 0.0 | 87.54 Neigh | 0.0045235 | 0.0045235 | 0.0045235 | 0.0 | 1.03 Comm | 0.012081 | 0.012081 | 0.012081 | 0.0 | 2.74 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.09 Other | | 0.03783 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 501818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501818 -389.35448 -389.35448 54.376673 34.977173 24.90717 103.24568 -389.35448 0 501900 -389.35503 -389.35503 5.929942 -0.39426831 10.473878 7.7102163 -389.35503 0 502000 -389.35503 -389.35503 -9.8855912e-05 -0.21518716 0.47352004 -0.25862945 -389.35503 0 502100 -389.35503 -389.35503 -0.004505528 -0.002968018 -0.0054612415 -0.0050873243 -389.35503 0 502200 -389.35503 -389.35503 -8.7236856e-05 -8.4622835e-05 -8.0953254e-05 -9.613448e-05 -389.35503 0 502300 -389.35503 -389.35503 -3.2894263e-10 2.892047e-09 -1.2620808e-08 8.7419328e-09 -389.35503 0 502320 -389.35503 -389.35503 3.4343803e-08 3.2942404e-08 3.335536e-09 6.6753469e-08 -389.35503 0 Loop time of 0.517683 on 1 procs for 502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354478546 -389.355033599 -389.355033599 Force two-norm initial, final = 0.155199 9.07117e-11 Force max component initial, final = 0.124422 8.04428e-11 Final line search alpha, max atom move = 1 8.04428e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43879 | 0.43879 | 0.43879 | 0.0 | 84.76 Neigh | 0.019602 | 0.019602 | 0.019602 | 0.0 | 3.79 Comm | 0.014941 | 0.014941 | 0.014941 | 0.0 | 2.89 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.10 Other | | 0.04374 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 502320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502320 -389.3037 -389.3037 101.53964 71.058732 33.666596 199.8936 -389.3037 0 502400 -389.30491 -389.30491 10.092719 7.2803266 2.8464422 20.151388 -389.30491 0 502500 -389.30496 -389.30496 -2.5150436 -0.82420108 5.03795 -11.75888 -389.30496 0 502600 -389.30497 -389.30497 -0.0094518729 0.051450714 -0.0033741549 -0.076432178 -389.30497 0 502700 -389.30497 -389.30497 0.0060676241 0.0069546419 0.014245047 -0.0029968168 -389.30497 0 502800 -389.30497 -389.30497 3.4228386e-07 -0.00011486028 2.232129e-05 9.3565839e-05 -389.30497 0 502900 -389.30497 -389.30497 3.1835008e-08 9.6501115e-07 -5.423651e-08 -8.1526962e-07 -389.30497 0 503000 -389.30497 -389.30497 1.0417848e-08 -3.4758476e-08 -1.8385106e-08 8.4397125e-08 -389.30497 0 503087 -389.30497 -389.30497 8.7500501e-10 -5.3098271e-09 2.3258623e-09 5.6089799e-09 -389.30497 0 Loop time of 0.779461 on 1 procs for 767 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 = -389.303698376 -389.304967165 -389.304967165 Force two-norm initial, final = 0.280037 1.07157e-11 Force max component initial, final = 0.24092 6.75976e-12 Final line search alpha, max atom move = 1 6.75976e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65082 | 0.65082 | 0.65082 | 0.0 | 83.50 Neigh | 0.040259 | 0.040259 | 0.040259 | 0.0 | 5.16 Comm | 0.022807 | 0.022807 | 0.022807 | 0.0 | 2.93 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.09 Other | | 0.06471 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503087 -389.2454 -389.2454 147.13636 114.51663 39.378266 287.5142 -389.2454 0 503100 -389.24712 -389.24712 -170.80867 -169.29631 -148.75967 -194.37003 -389.24712 0 503200 -389.24754 -389.24754 2.087368 1.3891059 1.1453706 3.7276275 -389.24754 0 503300 -389.24755 -389.24755 1.977788 1.8451867 3.010803 1.0773742 -389.24755 0 503400 -389.24756 -389.24756 1.428633 2.6360492 0.43921412 1.2106358 -389.24756 0 503500 -389.24757 -389.24757 0.67588726 0.70045901 0.60381449 0.72338829 -389.24757 0 503600 -389.24757 -389.24757 -0.11986351 -0.22461451 -0.056726955 -0.078249061 -389.24757 0 503700 -389.24757 -389.24757 -0.0013743264 -0.0037411853 -0.0031074551 0.0027256612 -389.24757 0 503800 -389.24757 -389.24757 -5.1470022e-05 -0.0015946313 0.00092984725 0.00051037396 -389.24757 0 503900 -389.24757 -389.24757 -1.3861133e-07 -3.2275335e-06 2.6602093e-06 1.5149023e-07 -389.24757 0 504000 -389.24757 -389.24757 8.3099728e-08 -2.4345112e-08 3.99452e-08 2.336991e-07 -389.24757 0 504047 -389.24757 -389.24757 1.0977963e-09 2.3213434e-08 9.459677e-09 -2.9379722e-08 -389.24757 0 Loop time of 0.956793 on 1 procs for 960 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 = -389.245401659 -389.247570491 -389.247570491 Force two-norm initial, final = 0.397885 4.77468e-11 Force max component initial, final = 0.346595 3.5414e-11 Final line search alpha, max atom move = 1 3.5414e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82292 | 0.82292 | 0.82292 | 0.0 | 86.01 Neigh | 0.023868 | 0.023868 | 0.023868 | 0.0 | 2.49 Comm | 0.027442 | 0.027442 | 0.027442 | 0.0 | 2.87 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.10 Other | | 0.08143 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 57 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 : 504047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504047 -389.18625 -389.18625 186.33219 159.04311 41.187429 358.76603 -389.18625 0 504100 -389.18918 -389.18918 4.9495672 16.781155 -11.763237 9.830784 -389.18918 0 504200 -389.18932 -389.18932 5.1128928 3.3030568 5.2880004 6.7476211 -389.18932 0 504300 -389.18932 -389.18932 -0.034676079 -0.18105586 0.030103527 0.046924091 -389.18932 0 504400 -389.18932 -389.18932 9.6216966e-05 -0.00024671288 0.0027332284 -0.0021978647 -389.18932 0 504500 -389.18932 -389.18932 -6.6480991e-07 -9.1651496e-07 -3.9378232e-07 -6.8413246e-07 -389.18932 0 504600 -389.18932 -389.18932 -2.0587707e-08 -5.2198793e-09 -2.2707302e-08 -3.3835939e-08 -389.18932 0 504655 -389.18932 -389.18932 -1.079373e-08 -3.0040132e-08 1.6060449e-08 -1.8401507e-08 -389.18932 0 Loop time of 0.600971 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186246573 -389.189324112 -389.189324112 Force two-norm initial, final = 0.497208 5.35017e-11 Force max component initial, final = 0.432623 3.62374e-11 Final line search alpha, max atom move = 1 3.62374e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50908 | 0.50908 | 0.50908 | 0.0 | 84.71 Neigh | 0.023796 | 0.023796 | 0.023796 | 0.0 | 3.96 Comm | 0.017128 | 0.017128 | 0.017128 | 0.0 | 2.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.09 Other | | 0.05028 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 59 Dangerous builds = 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 : 504655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504655 -389.13255 -389.13255 214.22432 197.47728 39.105631 406.09004 -389.13255 0 504700 -389.13603 -389.13603 -8.0269776 -31.188339 0.39071826 6.7166882 -389.13603 0 504800 -389.13629 -389.13629 -0.47578799 -0.62103949 -0.38350992 -0.42281455 -389.13629 0 504900 -389.1363 -389.1363 -0.12742008 -0.69566065 -1.4604222 1.7738226 -389.1363 0 505000 -389.1363 -389.1363 -0.19530499 -0.10142957 -0.16786398 -0.31662143 -389.1363 0 505100 -389.1363 -389.1363 0.013750591 -0.096441583 0.029529283 0.10816407 -389.1363 0 505200 -389.1363 -389.1363 0.00028330132 0.0025375452 0.0061573236 -0.0078449649 -389.1363 0 505300 -389.1363 -389.1363 4.1404848e-06 2.1898341e-06 7.050438e-06 3.1811824e-06 -389.1363 0 505400 -389.1363 -389.1363 -2.0588647e-08 -1.8818565e-07 6.6021813e-08 6.0397894e-08 -389.1363 0 505500 -389.1363 -389.1363 1.0162779e-08 1.1417067e-08 1.104394e-08 8.0273303e-09 -389.1363 0 505546 -389.1363 -389.1363 -4.6678631e-10 1.8902703e-09 4.1503385e-09 -7.4409678e-09 -389.1363 0 Loop time of 0.866385 on 1 procs for 891 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 = -389.132552844 -389.136297205 -389.136297205 Force two-norm initial, final = 0.566489 1.08386e-11 Force max component initial, final = 0.489891 8.9756e-12 Final line search alpha, max atom move = 1 8.9756e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72984 | 0.72984 | 0.72984 | 0.0 | 84.24 Neigh | 0.039544 | 0.039544 | 0.039544 | 0.0 | 4.56 Comm | 0.025115 | 0.025115 | 0.025115 | 0.0 | 2.90 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.09 Other | | 0.07091 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 89 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 : 505546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505546 -389.08912 -389.08912 226.32384 222.23366 33.998903 422.73895 -389.08912 0 505600 -389.0928 -389.0928 12.129673 34.179337 -23.122555 25.332238 -389.0928 0 505700 -389.09302 -389.09302 -1.2054043 -1.4155068 -0.21320678 -1.9874992 -389.09302 0 505800 -389.09302 -389.09302 -1.3457189 -2.1644972 -0.41330772 -1.4593518 -389.09302 0 505900 -389.09302 -389.09302 -0.96909074 0.47035198 -3.1448124 -0.23281181 -389.09302 0 506000 -389.09302 -389.09302 -0.0043922078 -0.016812359 0.091441541 -0.087805805 -389.09302 0 506100 -389.09302 -389.09302 0.0018495541 0.0019148557 0.0013139654 0.002319841 -389.09302 0 506188 -389.09302 -389.09302 9.8417952e-05 9.9702116e-05 8.8571195e-05 0.00010698055 -389.09302 0 Loop time of 0.662311 on 1 procs for 642 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 = -389.089122116 -389.093022733 -389.093022733 Force two-norm initial, final = 0.594788 2.2067e-07 Force max component initial, final = 0.51023 1.2911e-07 Final line search alpha, max atom move = 1 1.2911e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54652 | 0.54652 | 0.54652 | 0.0 | 82.52 Neigh | 0.040496 | 0.040496 | 0.040496 | 0.0 | 6.11 Comm | 0.01987 | 0.01987 | 0.01987 | 0.0 | 3.00 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.09 Other | | 0.05473 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506188 -389.05825 -389.05825 219.22651 226.19204 27.23338 404.2541 -389.05825 0 506200 -389.06044 -389.06044 -16.631679 -11.494768 -26.719038 -11.681231 -389.06044 0 506300 -389.06153 -389.06153 2.4025934 -2.2811779 5.1020141 4.3869441 -389.06153 0 506400 -389.06163 -389.06163 1.4661699 5.7922035 -2.5598656 1.1661718 -389.06163 0 506500 -389.06165 -389.06165 0.020996524 0.050482242 0.038167234 -0.025659904 -389.06165 0 506600 -389.06165 -389.06165 0.011162871 -0.0019746104 0.032689583 0.0027736386 -389.06165 0 506687 -389.06165 -389.06165 0.00025350918 -0.0036930177 0.0027932138 0.0016603314 -389.06165 0 Loop time of 0.513199 on 1 procs for 499 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 = -389.058254442 -389.061649486 -389.061649486 Force two-norm initial, final = 0.57364 1.92325e-05 Force max component initial, final = 0.488188 4.46141e-06 Final line search alpha, max atom move = 1 4.46141e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40497 | 0.40497 | 0.40497 | 0.0 | 78.91 Neigh | 0.051956 | 0.051956 | 0.051956 | 0.0 | 10.12 Comm | 0.016203 | 0.016203 | 0.016203 | 0.0 | 3.16 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.09 Other | | 0.03952 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506687 -389.03948 -389.03948 191.61405 204.49586 20.022036 350.32427 -389.03948 0 506700 -389.04097 -389.04097 6.4699023 12.137073 28.135827 -20.863193 -389.04097 0 506800 -389.04183 -389.04183 -1.4975429 -1.6747146 -1.6185155 -1.1993987 -389.04183 0 506900 -389.04184 -389.04184 0.69215255 0.1929262 2.127864 -0.24433258 -389.04184 0 507000 -389.04184 -389.04184 0.36610317 0.5097242 -0.075619744 0.66420506 -389.04184 0 507100 -389.04184 -389.04184 0.011379462 0.072753562 -0.11208806 0.073472883 -389.04184 0 507200 -389.04184 -389.04184 0.00034152375 -0.0005553897 -0.00407586 0.0056558209 -389.04184 0 507300 -389.04184 -389.04184 0.00017841479 0.00016255235 0.00019636971 0.00017632231 -389.04184 0 507400 -389.04184 -389.04184 -2.6236247e-07 -2.6227462e-07 -2.492412e-07 -2.7557158e-07 -389.04184 0 507500 -389.04184 -389.04184 1.1405712e-08 1.9223118e-08 4.2881899e-08 -2.788788e-08 -389.04184 0 507534 -389.04184 -389.04184 4.9397641e-09 1.0390408e-08 1.0827421e-08 -6.3985362e-09 -389.04184 0 Loop time of 0.832877 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.039484767 -389.041839839 -389.041839839 Force two-norm initial, final = 0.49999 2.05926e-11 Force max component initial, final = 0.423292 1.30918e-11 Final line search alpha, max atom move = 1 1.30918e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71244 | 0.71244 | 0.71244 | 0.0 | 85.54 Neigh | 0.025639 | 0.025639 | 0.025639 | 0.0 | 3.08 Comm | 0.023617 | 0.023617 | 0.023617 | 0.0 | 2.84 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.09 Other | | 0.07023 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 507534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507534 -389.03041 -389.03041 145.98614 157.3975 13.179329 267.38159 -389.03041 0 507600 -389.03149 -389.03149 16.597308 18.162291 -0.32458175 31.954214 -389.03149 0 507700 -389.0316 -389.0316 0.25485086 -1.8957008 1.2438794 1.416374 -389.0316 0 507800 -389.0316 -389.0316 0.052861664 0.25570135 -0.35001513 0.25289877 -389.0316 0 507900 -389.0316 -389.0316 -0.030154136 -0.028499268 -0.028831524 -0.033131617 -389.0316 0 508000 -389.0316 -389.0316 3.9417834e-05 0.0002547999 -0.0001079326 -2.8613803e-05 -389.0316 0 508033 -389.0316 -389.0316 1.2871485e-05 -1.6872831e-05 1.2169886e-05 4.33174e-05 -389.0316 0 Loop time of 0.516088 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030411432 -389.031604154 -389.031604154 Force two-norm initial, final = 0.380716 2.28137e-07 Force max component initial, final = 0.323226 5.23624e-08 Final line search alpha, max atom move = 1 5.23624e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42361 | 0.42361 | 0.42361 | 0.0 | 82.08 Neigh | 0.03496 | 0.03496 | 0.03496 | 0.0 | 6.77 Comm | 0.015359 | 0.015359 | 0.015359 | 0.0 | 2.98 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.09 Other | | 0.04159 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 508033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508033 -389.02836 -389.02836 89.837855 92.402595 7.4316083 169.67936 -389.02836 0 508100 -389.02869 -389.02869 -1.2082675 -1.3959721 -1.6191748 -0.6096557 -389.02869 0 508200 -389.0287 -389.0287 -0.68582069 -0.8054806 -0.67364739 -0.57833408 -389.0287 0 508300 -389.0287 -389.0287 -0.94025472 -1.6006102 0.87311508 -2.093269 -389.0287 0 508400 -389.0287 -389.0287 -0.067442138 -0.27477287 0.094491945 -0.022045487 -389.0287 0 508500 -389.0287 -389.0287 -0.054243755 -0.11108871 0.12547247 -0.17711502 -389.0287 0 508600 -389.0287 -389.0287 -0.069978346 -0.22641003 0.090030173 -0.073555184 -389.0287 0 508700 -389.0287 -389.0287 -0.015684987 -0.078947678 -0.0044494797 0.036342197 -389.0287 0 508800 -389.0287 -389.0287 -0.004954225 0.031170158 -0.026939737 -0.019093095 -389.0287 0 508900 -389.0287 -389.0287 -0.00060943056 -0.0022141967 0.0047581413 -0.0043722363 -389.0287 0 509000 -389.0287 -389.0287 -6.2683566e-05 -8.8450026e-05 -4.9429424e-05 -5.0171246e-05 -389.0287 0 509038 -389.0287 -389.0287 -1.0454925e-05 -9.6203213e-06 -1.3079898e-05 -8.664555e-06 -389.0287 0 Loop time of 0.96676 on 1 procs for 1005 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028355712 -389.028702577 -389.028702577 Force two-norm initial, final = 0.235637 8.09136e-08 Force max component initial, final = 0.20519 1.60566e-08 Final line search alpha, max atom move = 1 1.60566e-08 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83623 | 0.83623 | 0.83623 | 0.0 | 86.50 Neigh | 0.018911 | 0.018911 | 0.018911 | 0.0 | 1.96 Comm | 0.027349 | 0.027349 | 0.027349 | 0.0 | 2.83 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.10 Other | | 0.08313 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 509038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509038 -389.03164 -389.03164 28.199341 16.927328 2.4001812 65.270513 -389.03164 0 509100 -389.03166 -389.03166 -0.26892262 -1.7264881 -2.080593 3.0003132 -389.03166 0 509200 -389.03167 -389.03167 -0.021758783 -0.023488673 -0.014107528 -0.027680147 -389.03167 0 509280 -389.03167 -389.03167 -0.0011357049 -0.0011035381 0.0040532987 -0.0063568753 -389.03167 0 Loop time of 0.242272 on 1 procs for 242 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 = -389.031640933 -389.031665004 -389.031665004 Force two-norm initial, final = 0.082653 9.38396e-06 Force max component initial, final = 0.078946 7.68854e-06 Final line search alpha, max atom move = 1 7.68854e-06 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20807 | 0.20807 | 0.20807 | 0.0 | 85.88 Neigh | 0.0060687 | 0.0060687 | 0.0060687 | 0.0 | 2.50 Comm | 0.0068834 | 0.0068834 | 0.0068834 | 0.0 | 2.84 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.09 Other | | 0.02099 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 509280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509280 -389.03992 -389.03992 -33.075555 -58.678325 -0.86142419 -39.686918 -389.03992 0 509300 -389.04015 -389.04015 -4.5841157 -3.3309031 -0.69185204 -9.7295919 -389.04015 0 509400 -389.04018 -389.04018 0.81580984 2.3458302 1.9628874 -1.861288 -389.04018 0 509500 -389.04018 -389.04018 -0.0509487 -0.042362397 0.0086864987 -0.1191702 -389.04018 0 509600 -389.04018 -389.04018 -0.01630898 -0.045641734 -0.010516617 0.0072314108 -389.04018 0 509700 -389.04018 -389.04018 -0.00073384277 -0.00070022318 -0.00071078055 -0.00079052458 -389.04018 0 509800 -389.04018 -389.04018 -9.0032046e-07 -8.5356925e-07 -1.3814517e-06 -4.6594042e-07 -389.04018 0 509900 -389.04018 -389.04018 -1.7860008e-08 -1.6497531e-08 -1.5811056e-08 -2.1271438e-08 -389.04018 0 509977 -389.04018 -389.04018 -3.7729646e-10 -2.0123861e-10 3.486212e-10 -1.279272e-09 -389.04018 0 Loop time of 0.674242 on 1 procs for 697 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 = -389.039922141 -389.040179078 -389.040179078 Force two-norm initial, final = 0.0960667 2.31783e-12 Force max component initial, final = 0.0709755 1.54732e-12 Final line search alpha, max atom move = 1 1.54732e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57917 | 0.57917 | 0.57917 | 0.0 | 85.90 Neigh | 0.016484 | 0.016484 | 0.016484 | 0.0 | 2.44 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 2.85 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.10 Other | | 0.05853 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 509977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509977 -389.05409 -389.05409 -90.496244 -127.41287 -3.1789935 -140.89687 -389.05409 0 510000 -389.05489 -389.05489 -6.6574612 4.8358193 -18.201444 -6.6067589 -389.05489 0 510100 -389.05504 -389.05504 1.6125331 1.9870268 1.4694974 1.381075 -389.05504 0 510200 -389.05504 -389.05504 -0.006696159 -0.18296367 0.0099502255 0.15292497 -389.05504 0 510300 -389.05504 -389.05504 -0.0039765975 0.00069443821 -0.029137695 0.016513465 -389.05504 0 510400 -389.05504 -389.05504 6.0884992e-06 0.0015476643 0.00049261422 -0.0020220131 -389.05504 0 510500 -389.05504 -389.05504 2.5306536e-06 1.2577737e-05 -6.8845991e-06 1.8988225e-06 -389.05504 0 510600 -389.05504 -389.05504 2.8860375e-08 2.9799068e-08 2.4811991e-08 3.1970065e-08 -389.05504 0 510640 -389.05504 -389.05504 4.0621973e-08 -3.5090569e-09 8.5444242e-08 3.9930734e-08 -389.05504 0 Loop time of 0.653524 on 1 procs for 663 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 = -389.054092866 -389.055043531 -389.055043531 Force two-norm initial, final = 0.241604 1.14399e-10 Force max component initial, final = 0.170406 1.03302e-10 Final line search alpha, max atom move = 1 1.03302e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5559 | 0.5559 | 0.5559 | 0.0 | 85.06 Neigh | 0.022201 | 0.022201 | 0.022201 | 0.0 | 3.40 Comm | 0.018889 | 0.018889 | 0.018889 | 0.0 | 2.89 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.10 Other | | 0.05573 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 46 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 : 510640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510640 -389.0758 -389.0758 -140.24958 -182.41726 -6.0067096 -232.32477 -389.0758 0 510700 -389.07763 -389.07763 32.183087 12.503055 35.462956 48.583251 -389.07763 0 510800 -389.0777 -389.0777 -0.24692589 0.9877984 1.3784855 -3.1070616 -389.0777 0 510900 -389.0777 -389.0777 -0.16688829 -0.20954133 0.01192136 -0.3030449 -389.0777 0 511000 -389.0777 -389.0777 -0.22666147 -1.5559516 -0.34519749 1.2211647 -389.0777 0 511100 -389.0777 -389.0777 -0.0021528495 0.015290223 -0.029540611 0.0077918402 -389.0777 0 511200 -389.0777 -389.0777 -0.00012232414 -0.0036950623 0.0021952471 0.0011328428 -389.0777 0 511300 -389.0777 -389.0777 -1.294042e-06 -0.00019059082 0.00010836274 7.8345959e-05 -389.0777 0 511400 -389.0777 -389.0777 1.8992339e-06 1.9952267e-06 1.89308e-06 1.8093949e-06 -389.0777 0 511500 -389.0777 -389.0777 2.385476e-09 1.9393068e-09 -8.6590061e-10 6.0830219e-09 -389.0777 0 511532 -389.0777 -389.0777 6.9498319e-09 -1.1572288e-08 1.5426393e-08 1.6995391e-08 -389.0777 0 Loop time of 0.843362 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 = -389.075796651 -389.07770107 -389.07770107 Force two-norm initial, final = 0.371637 3.12041e-11 Force max component initial, final = 0.280913 2.05493e-11 Final line search alpha, max atom move = 1 2.05493e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72127 | 0.72127 | 0.72127 | 0.0 | 85.52 Neigh | 0.023103 | 0.023103 | 0.023103 | 0.0 | 2.74 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 2.98 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.10 Other | | 0.07289 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 511532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511532 -389.10662 -389.10662 -178.56577 -217.56748 -10.221845 -307.90798 -389.10662 0 511600 -389.10933 -389.10933 7.1306093 7.2533338 9.370713 4.767781 -389.10933 0 511700 -389.10945 -389.10945 1.5286946 0.6128966 1.1950532 2.7781341 -389.10945 0 511800 -389.10945 -389.10945 0.43041466 0.45749103 0.41569926 0.4180537 -389.10945 0 511900 -389.10945 -389.10945 0.34197702 0.39862944 0.29319898 0.33410264 -389.10945 0 512000 -389.10945 -389.10945 -0.0066335557 -0.0072081332 -0.0064087959 -0.006283738 -389.10945 0 512100 -389.10945 -389.10945 1.0361349e-05 -7.4992024e-06 2.940002e-05 9.1832293e-06 -389.10945 0 512200 -389.10945 -389.10945 6.072591e-07 7.3635903e-07 1.3900358e-06 -3.0461758e-07 -389.10945 0 512300 -389.10945 -389.10945 -6.5668931e-07 -9.7841351e-07 -3.8506585e-07 -6.0658856e-07 -389.10945 0 512400 -389.10945 -389.10945 2.2460266e-09 3.5350575e-09 2.4751562e-09 7.2786596e-10 -389.10945 0 512417 -389.10945 -389.10945 5.0802844e-09 5.9877332e-09 2.4306496e-09 6.8224703e-09 -389.10945 0 Loop time of 0.840963 on 1 procs for 885 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 = -389.106619016 -389.109447339 -389.109447339 Force two-norm initial, final = 0.472611 1.31586e-11 Force max component initial, final = 0.37217 8.2463e-12 Final line search alpha, max atom move = 1 8.2463e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71138 | 0.71138 | 0.71138 | 0.0 | 84.59 Neigh | 0.033621 | 0.033621 | 0.033621 | 0.0 | 4.00 Comm | 0.024521 | 0.024521 | 0.024521 | 0.0 | 2.92 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.10 Other | | 0.07048 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 512417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512417 -389.14705 -389.14705 -202.80767 -229.68865 -15.817075 -362.91728 -389.14705 0 512500 -389.15045 -389.15045 1.0625039 2.7383568 -1.4436034 1.8927582 -389.15045 0 512600 -389.15048 -389.15048 0.093493539 0.56806937 1.5053958 -1.7929845 -389.15048 0 512700 -389.15048 -389.15048 -0.018743572 -0.11100114 -0.029770865 0.084541286 -389.15048 0 512800 -389.15048 -389.15048 0.00047786715 -0.015705518 -0.0078483275 0.024987447 -389.15048 0 512900 -389.15048 -389.15048 2.9164123e-05 3.4827898e-05 1.8292982e-05 3.4371488e-05 -389.15048 0 513000 -389.15048 -389.15048 1.6584723e-07 2.5298002e-07 -1.4049904e-08 2.5861158e-07 -389.15048 0 513100 -389.15048 -389.15048 5.4351037e-10 3.2899055e-09 -4.0847891e-09 2.4254147e-09 -389.15048 0 513104 -389.15048 -389.15048 -2.3429355e-09 -4.7808007e-09 -1.1154242e-09 -1.1325816e-09 -389.15048 0 Loop time of 0.685463 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.147053218 -389.15048433 -389.15048433 Force two-norm initial, final = 0.537542 6.18412e-12 Force max component initial, final = 0.43847 5.77445e-12 Final line search alpha, max atom move = 1 5.77445e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57458 | 0.57458 | 0.57458 | 0.0 | 83.82 Neigh | 0.031634 | 0.031634 | 0.031634 | 0.0 | 4.62 Comm | 0.02 | 0.02 | 0.02 | 0.0 | 2.92 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.10 Other | | 0.05842 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 513104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513104 -389.19566 -389.19566 -210.74776 -218.62922 -21.2751 -392.33894 -389.19566 0 513200 -389.19915 -389.19915 -0.26489526 2.3699902 -5.985097 2.820421 -389.19915 0 513300 -389.19917 -389.19917 -1.3800989 -2.2701588 0.36325065 -2.2333887 -389.19917 0 513400 -389.19917 -389.19917 -0.0071212038 -0.14046637 -0.049954616 0.16905738 -389.19917 0 513500 -389.19917 -389.19917 -0.15268453 -0.16705759 -0.12146701 -0.16952899 -389.19917 0 513600 -389.19917 -389.19917 0.0014745686 -0.00074769537 -0.0014141062 0.0065855074 -389.19917 0 513671 -389.19917 -389.19917 -0.00016255775 -0.00023500695 -7.3577343e-05 -0.00017908897 -389.19917 0 Loop time of 0.565619 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.195655658 -389.199174985 -389.199174985 Force two-norm initial, final = 0.561622 4.11999e-07 Force max component initial, final = 0.473794 2.83707e-07 Final line search alpha, max atom move = 1 2.83707e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47862 | 0.47862 | 0.47862 | 0.0 | 84.62 Neigh | 0.022061 | 0.022061 | 0.022061 | 0.0 | 3.90 Comm | 0.016379 | 0.016379 | 0.016379 | 0.0 | 2.90 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.10 Other | | 0.04787 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 513671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513671 -389.24873 -389.24873 -201.7847 -188.55018 -24.0613 -392.74262 -389.24873 0 513700 -389.25147 -389.25147 24.161105 51.540056 -33.042895 53.986153 -389.25147 0 513800 -389.25181 -389.25181 -10.832702 -9.1595117 -17.705603 -5.6329917 -389.25181 0 513900 -389.25183 -389.25183 -1.0870335 -1.0080174 -0.62779533 -1.6252877 -389.25183 0 514000 -389.25183 -389.25183 -1.4223992 -0.15103206 -1.7302861 -2.3858795 -389.25183 0 514100 -389.25183 -389.25183 -0.044495049 -0.055862761 -0.034613004 -0.043009382 -389.25183 0 514200 -389.25183 -389.25183 -0.0004424118 -0.00099476433 0.00051184586 -0.00084431694 -389.25183 0 514300 -389.25183 -389.25183 1.0586762e-06 9.6766606e-08 7.1005447e-07 2.3692075e-06 -389.25183 0 514400 -389.25183 -389.25183 5.3906931e-09 3.7367375e-08 4.2603224e-08 -6.379852e-08 -389.25183 0 514458 -389.25183 -389.25183 3.7725511e-08 1.2341653e-08 2.0159969e-08 8.067491e-08 -389.25183 0 Loop time of 0.802655 on 1 procs for 787 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 = -389.24873487 -389.25182798 -389.25182798 Force two-norm initial, final = 0.54417 1.02677e-10 Force max component initial, final = 0.474063 9.73867e-11 Final line search alpha, max atom move = 1 9.73867e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66777 | 0.66777 | 0.66777 | 0.0 | 83.19 Neigh | 0.042775 | 0.042775 | 0.042775 | 0.0 | 5.33 Comm | 0.02391 | 0.02391 | 0.02391 | 0.0 | 2.98 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.09 Other | | 0.06729 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514458 -389.30086 -389.30086 -179.41244 -148.39314 -23.30298 -366.5412 -389.30086 0 514500 -389.30302 -389.30302 -33.972591 -77.831532 -23.141231 -0.9450107 -389.30302 0 514600 -389.3032 -389.3032 0.076925606 0.48407271 -0.22460816 -0.028687726 -389.3032 0 514700 -389.3032 -389.3032 0.35506023 0.19986541 0.48109275 0.38422253 -389.3032 0 514800 -389.3032 -389.3032 0.089128316 0.092070203 0.063727174 0.11158757 -389.3032 0 514900 -389.3032 -389.3032 0.054123465 0.12729792 0.10791719 -0.072844711 -389.3032 0 515000 -389.3032 -389.3032 0.0536142 0.067414902 0.075523425 0.017904272 -389.3032 0 515015 -389.3032 -389.3032 -0.038049316 -0.045487558 -0.047804769 -0.020855622 -389.3032 0 Loop time of 0.551486 on 1 procs for 557 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 = -389.300858884 -389.303200506 -389.303200506 Force two-norm initial, final = 0.4928 0.00012367 Force max component initial, final = 0.442251 5.76516e-05 Final line search alpha, max atom move = 1 5.76516e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45498 | 0.45498 | 0.45498 | 0.0 | 82.50 Neigh | 0.033499 | 0.033499 | 0.033499 | 0.0 | 6.07 Comm | 0.016674 | 0.016674 | 0.016674 | 0.0 | 3.02 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.09 Other | | 0.04573 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515015 -389.34593 -389.34593 -148.49483 -108.22988 -18.876281 -318.37832 -389.34593 0 515100 -389.3474 -389.3474 -13.033353 -0.84526661 -16.35263 -21.902161 -389.3474 0 515200 -389.34743 -389.34743 0.11134049 -1.5619706 -0.082001171 1.9779932 -389.34743 0 515300 -389.34743 -389.34743 -0.092404852 -0.097634402 0.0031308517 -0.18271101 -389.34743 0 515400 -389.34743 -389.34743 0.0010420918 0.0011940919 0.00094128231 0.00099090109 -389.34743 0 515500 -389.34743 -389.34743 7.8484709e-08 -3.8900797e-07 6.7481529e-07 -5.0353199e-08 -389.34743 0 515586 -389.34743 -389.34743 1.4861603e-08 1.0946667e-08 2.4555181e-08 9.0829614e-09 -389.34743 0 Loop time of 0.553723 on 1 procs for 571 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 = -389.345927047 -389.347427408 -389.347427408 Force two-norm initial, final = 0.417136 3.52141e-11 Force max component initial, final = 0.384004 2.96057e-11 Final line search alpha, max atom move = 1 2.96057e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46665 | 0.46665 | 0.46665 | 0.0 | 84.27 Neigh | 0.02296 | 0.02296 | 0.02296 | 0.0 | 4.15 Comm | 0.016433 | 0.016433 | 0.016433 | 0.0 | 2.97 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.10 Other | | 0.04703 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 515586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515586 -389.3783 -389.3783 -111.98663 -72.309649 -10.73108 -252.91917 -389.3783 0 515600 -389.37883 -389.37883 -6.9937663 6.5199426 -6.0761863 -21.425055 -389.37883 0 515700 -389.37904 -389.37904 -2.4611294 -4.6360213 -2.087807 -0.65955989 -389.37904 0 515800 -389.37905 -389.37905 -3.7794909 -4.5875031 -6.5028307 -0.24813902 -389.37905 0 515900 -389.37905 -389.37905 -2.0679066 -0.13276354 -3.2867588 -2.7841974 -389.37905 0 516000 -389.37905 -389.37905 -0.26777379 0.24617857 -1.476474 0.42697406 -389.37905 0 516100 -389.37905 -389.37905 -0.23216378 0.12505949 -0.34083605 -0.48071479 -389.37905 0 516200 -389.37905 -389.37905 -0.38161373 -0.42922223 -0.19055061 -0.52506835 -389.37905 0 516300 -389.37905 -389.37905 -0.010196657 -0.1335783 -0.30741548 0.41040381 -389.37905 0 516400 -389.37905 -389.37905 0.00021946893 0.00010666479 0.00047824676 7.3495227e-05 -389.37905 0 516500 -389.37905 -389.37905 2.5981136e-05 -2.3688095e-05 5.6330497e-05 4.5301006e-05 -389.37905 0 516600 -389.37905 -389.37905 3.6621856e-08 5.1135493e-08 8.8693993e-09 4.9860675e-08 -389.37905 0 516700 -389.37905 -389.37905 -4.439936e-08 -2.4095274e-08 -4.618847e-08 -6.2914336e-08 -389.37905 0 516758 -389.37905 -389.37905 -2.1749985e-09 -2.5318617e-09 -1.5973006e-09 -2.3958333e-09 -389.37905 0 Loop time of 1.12585 on 1 procs for 1172 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 = -389.378296519 -389.379054826 -389.379054826 Force two-norm initial, final = 0.323685 6.34139e-12 Force max component initial, final = 0.304967 3.05216e-12 Final line search alpha, max atom move = 1 3.05216e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96349 | 0.96349 | 0.96349 | 0.0 | 85.58 Neigh | 0.031871 | 0.031871 | 0.031871 | 0.0 | 2.83 Comm | 0.03243 | 0.03243 | 0.03243 | 0.0 | 2.88 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.10 Other | | 0.09675 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 516758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516758 -389.39372 -389.39372 -72.991417 -44.21268 0.014581676 -174.77615 -389.39372 0 516800 -389.39393 -389.39393 -2.6481487 -2.9088574 -3.5402438 -1.4953449 -389.39393 0 516900 -389.39397 -389.39397 1.0887448 1.7111711 1.2277819 0.32728127 -389.39397 0 517000 -389.39397 -389.39397 0.35978497 0.36985165 0.32763213 0.38187112 -389.39397 0 517100 -389.39397 -389.39397 0.16341956 0.00085403425 0.37157325 0.11783141 -389.39397 0 517200 -389.39397 -389.39397 0.017466171 0.019349774 0.0080248543 0.025023885 -389.39397 0 517231 -389.39397 -389.39397 0.079777721 0.086954752 0.033389943 0.11898847 -389.39397 0 Loop time of 0.45597 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393717289 -389.39396564 -389.39396564 Force two-norm initial, final = 0.21927 0.00018607 Force max component initial, final = 0.210701 0.000143459 Final line search alpha, max atom move = 1 0.000143459 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38616 | 0.38616 | 0.38616 | 0.0 | 84.69 Neigh | 0.016285 | 0.016285 | 0.016285 | 0.0 | 3.57 Comm | 0.013527 | 0.013527 | 0.013527 | 0.0 | 2.97 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.09 Other | | 0.03947 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 517231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517231 -389.38983 -389.38983 -30.469999 -20.481417 12.812967 -83.741547 -389.38983 0 517300 -389.38987 -389.38987 -0.057730259 -0.024287796 -0.18630424 0.037401264 -389.38987 0 517400 -389.38987 -389.38987 -0.055915958 -0.041373706 -0.083002108 -0.04337206 -389.38987 0 517500 -389.38987 -389.38987 -0.064651897 -0.083837477 -0.043872403 -0.066245809 -389.38987 0 517600 -389.38987 -389.38987 -0.14133644 -0.1103095 -0.21178438 -0.10191545 -389.38987 0 517700 -389.38987 -389.38987 -0.00050834672 -0.0001239013 -0.00062983486 -0.000771304 -389.38987 0 517800 -389.38987 -389.38987 -1.3513307e-06 -4.1612699e-06 8.5770198e-06 -8.469742e-06 -389.38987 0 517900 -389.38987 -389.38987 -4.6756426e-09 -2.2282645e-08 7.6141026e-08 -6.7885309e-08 -389.38987 0 518000 -389.38987 -389.38987 -1.2893099e-09 -1.2983537e-09 1.2046446e-10 -2.6900404e-09 -389.38987 0 518100 -389.38987 -389.38987 3.5650606e-09 9.2458175e-09 4.3619778e-09 -2.9126135e-09 -389.38987 0 518156 -389.38987 -389.38987 1.9204098e-09 6.6308597e-10 7.9980833e-10 4.2983351e-09 -389.38987 0 Loop time of 0.882582 on 1 procs for 925 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 = -389.389827045 -389.389873014 -389.389873014 Force two-norm initial, final = 0.106647 6.48177e-12 Force max component initial, final = 0.100942 5.18148e-12 Final line search alpha, max atom move = 1 5.18148e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76949 | 0.76949 | 0.76949 | 0.0 | 87.19 Neigh | 0.009763 | 0.009763 | 0.009763 | 0.0 | 1.11 Comm | 0.024605 | 0.024605 | 0.024605 | 0.0 | 2.79 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.09 Other | | 0.07767 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 518156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518156 -389.36629 -389.36629 16.720805 7.5996633 26.385785 16.176967 -389.36629 0 518200 -389.3665 -389.3665 -2.7023394 -7.4514437 1.1075348 -1.7631092 -389.3665 0 518300 -389.3665 -389.3665 0.22424705 0.5743108 0.41406811 -0.31563777 -389.3665 0 518393 -389.3665 -389.3665 -0.088556251 -0.13814354 -0.10764971 -0.019875502 -389.3665 0 Loop time of 0.222147 on 1 procs for 237 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 = -389.366293596 -389.366504416 -389.366504416 Force two-norm initial, final = 0.0652948 0.000219759 Force max component initial, final = 0.0318039 0.000166521 Final line search alpha, max atom move = 1 0.000166521 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19566 | 0.19566 | 0.19566 | 0.0 | 88.08 Neigh | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.33 Comm | 0.0060852 | 0.0060852 | 0.0060852 | 0.0 | 2.74 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.10 Other | | 0.01941 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 518393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518393 -389.32514 -389.32514 66.671757 42.037287 38.868125 119.10986 -389.32514 0 518400 -389.3257 -389.3257 -9.3692417 1.5113504 0.31149065 -29.930566 -389.3257 0 518500 -389.3259 -389.3259 -0.26781504 -0.29286068 -0.14391392 -0.36667051 -389.3259 0 518600 -389.3259 -389.3259 -0.0019827089 -0.074140592 0.031644746 0.03654772 -389.3259 0 518700 -389.3259 -389.3259 -0.020027444 -0.019256266 -0.016906737 -0.023919328 -389.3259 0 518800 -389.3259 -389.3259 3.8140383e-08 -1.7451051e-06 1.6238944e-06 2.3563177e-07 -389.3259 0 518900 -389.3259 -389.3259 6.300112e-10 2.0600135e-09 5.4607005e-09 -5.6306804e-09 -389.3259 0 518942 -389.3259 -389.3259 -1.0164745e-08 -1.8429283e-08 -1.4865267e-08 2.8003149e-09 -389.3259 0 Loop time of 0.491928 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325137225 -389.325899697 -389.325899697 Force two-norm initial, final = 0.182378 2.92218e-11 Force max component initial, final = 0.143574 2.22186e-11 Final line search alpha, max atom move = 1 2.22186e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42214 | 0.42214 | 0.42214 | 0.0 | 85.81 Neigh | 0.013643 | 0.013643 | 0.013643 | 0.0 | 2.77 Comm | 0.014059 | 0.014059 | 0.014059 | 0.0 | 2.86 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.09 Other | | 0.04153 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 518942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518942 -389.27074 -389.27074 116.05034 80.738661 48.748712 218.66363 -389.27074 0 519000 -389.27235 -389.27235 -1.3573911 -1.8046481 -4.1487217 1.8811964 -389.27235 0 519100 -389.2724 -389.2724 -3.114031 -3.83441 -2.3137692 -3.1939137 -389.2724 0 519200 -389.2724 -389.2724 -0.72499847 -1.114085 -0.59222626 -0.46868417 -389.2724 0 519300 -389.2724 -389.2724 -0.012126404 -0.029956407 -0.031449803 0.025026997 -389.2724 0 519400 -389.2724 -389.2724 0.0080417634 0.037008659 -0.0054701507 -0.0074132183 -389.2724 0 519500 -389.2724 -389.2724 3.4004305e-05 1.4869191e-05 0.0001714336 -8.4289873e-05 -389.2724 0 519600 -389.2724 -389.2724 1.8050712e-06 2.0253425e-06 1.944678e-06 1.4451932e-06 -389.2724 0 519700 -389.2724 -389.2724 9.394791e-09 -1.098791e-07 3.9954106e-07 -2.6147759e-07 -389.2724 0 519750 -389.2724 -389.2724 1.7449471e-10 5.6720185e-10 -6.895991e-10 6.4588138e-10 -389.2724 0 Loop time of 0.76988 on 1 procs for 808 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 = -389.270741012 -389.27239842 -389.27239842 Force two-norm initial, final = 0.311457 2.03686e-12 Force max component initial, final = 0.263612 8.31565e-13 Final line search alpha, max atom move = 1 8.31565e-13 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65532 | 0.65532 | 0.65532 | 0.0 | 85.12 Neigh | 0.025736 | 0.025736 | 0.025736 | 0.0 | 3.34 Comm | 0.022365 | 0.022365 | 0.022365 | 0.0 | 2.90 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.10 Other | | 0.06549 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 519750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519750 -389.20934 -389.20934 162.71503 124.78553 54.632054 308.72749 -389.20934 0 519800 -389.212 -389.212 14.657304 -3.2302705 24.708422 22.493761 -389.212 0 519900 -389.21213 -389.21213 0.6745146 -0.33670886 -2.4606485 4.8209012 -389.21213 0 520000 -389.21213 -389.21213 0.28115763 -0.32968256 0.50245104 0.67070442 -389.21213 0 520100 -389.21213 -389.21213 0.32798367 0.68953924 -0.043037224 0.33744899 -389.21213 0 520200 -389.21213 -389.21213 -0.0014516515 0.015577437 0.0043021746 -0.024234566 -389.21213 0 520300 -389.21213 -389.21213 -0.056448169 -0.05714901 -0.055614537 -0.056580961 -389.21213 0 520400 -389.21213 -389.21213 -0.0041255758 -0.0039217696 -0.002412654 -0.0060423038 -389.21213 0 520416 -389.21213 -389.21213 0.00040472594 -0.0084867699 -0.0090420996 0.018743047 -389.21213 0 Loop time of 0.661218 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 = -389.209340362 -389.212128309 -389.212128309 Force two-norm initial, final = 0.432323 2.7871e-05 Force max component initial, final = 0.372282 2.25998e-05 Final line search alpha, max atom move = 1 2.25998e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55171 | 0.55171 | 0.55171 | 0.0 | 83.44 Neigh | 0.034097 | 0.034097 | 0.034097 | 0.0 | 5.16 Comm | 0.019602 | 0.019602 | 0.019602 | 0.0 | 2.96 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.10 Other | | 0.05504 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520416 -389.17283 -389.17283 173.78561 63.818915 114.74839 342.78953 -389.17283 0 520500 -389.17469 -389.17469 -7.2062983 -13.593931 2.5868758 -10.611839 -389.17469 0 520600 -389.17475 -389.17475 0.7972485 -1.7549036 -0.28122222 4.4278714 -389.17475 0 520700 -389.17475 -389.17475 -0.33195857 -0.39171136 -0.17798046 -0.42618389 -389.17475 0 520800 -389.17475 -389.17475 -1.263174 -1.4210843 -1.3624052 -1.0060325 -389.17475 0 520900 -389.17475 -389.17475 0.0004081832 0.001027951 0.01063259 -0.010435991 -389.17475 0 521000 -389.17475 -389.17475 -9.457235e-05 -7.1535304e-05 0.00016653014 -0.00037871189 -389.17475 0 521044 -389.17475 -389.17475 -2.9879858e-06 -2.532019e-06 -3.7487346e-06 -2.6832038e-06 -389.17475 0 Loop time of 0.653412 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172826779 -389.174754053 -389.174754053 Force two-norm initial, final = 0.453745 1.40017e-08 Force max component initial, final = 0.413505 4.52361e-09 Final line search alpha, max atom move = 1 4.52361e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53825 | 0.53825 | 0.53825 | 0.0 | 82.38 Neigh | 0.039878 | 0.039878 | 0.039878 | 0.0 | 6.10 Comm | 0.019988 | 0.019988 | 0.019988 | 0.0 | 3.06 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.09 Other | | 0.05458 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521044 -389.11051 -389.11051 229.95081 197.79248 69.084224 422.97573 -389.11051 0 521100 -389.11522 -389.11522 -2.2399311 -3.8562286 -4.7558875 1.8923228 -389.11522 0 521200 -389.11551 -389.11551 -0.31101816 -0.59473739 -0.032421857 -0.30589523 -389.11551 0 521300 -389.11551 -389.11551 -0.46615837 -0.34204173 -0.17991351 -0.87651987 -389.11551 0 521400 -389.11551 -389.11551 -0.23356691 -0.57904714 -0.26640399 0.14475038 -389.11551 0 521500 -389.11551 -389.11551 -0.13773121 -0.19951559 -0.20894845 -0.0047295718 -389.11551 0 521600 -389.11551 -389.11551 -0.0042692893 0.011274035 -0.012994157 -0.011087746 -389.11551 0 521700 -389.11551 -389.11551 -0.015846008 -0.012127891 -0.020541866 -0.014868268 -389.11551 0 521800 -389.11551 -389.11551 -7.7353503e-05 9.503441e-05 0.00010962582 -0.00043672074 -389.11551 0 521900 -389.11551 -389.11551 -7.4951496e-08 -2.7607659e-07 9.1414642e-08 -4.0192542e-08 -389.11551 0 521983 -389.11551 -389.11551 7.6246144e-09 -2.3001043e-09 2.0758676e-08 4.4152715e-09 -389.11551 0 Loop time of 0.92922 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 = -389.110509019 -389.115514778 -389.115514778 Force two-norm initial, final = 0.596542 5.04807e-11 Force max component initial, final = 0.510422 2.50673e-11 Final line search alpha, max atom move = 1 2.50673e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78223 | 0.78223 | 0.78223 | 0.0 | 84.18 Neigh | 0.041831 | 0.041831 | 0.041831 | 0.0 | 4.50 Comm | 0.026828 | 0.026828 | 0.026828 | 0.0 | 2.89 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.09 Other | | 0.07727 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 97 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521983 -389.06003 -389.06003 257.84088 243.02572 63.6846 466.81232 -389.06003 0 522000 -389.0648 -389.0648 -83.116036 66.796439 -94.904618 -221.23993 -389.0648 0 522100 -389.06583 -389.06583 21.595602 18.613652 25.104846 21.06831 -389.06583 0 522200 -389.06591 -389.06591 1.3355453 0.48964518 2.3130259 1.2039649 -389.06591 0 522300 -389.06591 -389.06591 0.81528725 0.94580842 1.3938232 0.10623011 -389.06591 0 522400 -389.06591 -389.06591 0.33083153 0.24473507 0.33777138 0.40998816 -389.06591 0 522500 -389.06591 -389.06591 -0.20153465 -0.2207491 -0.18925953 -0.19459531 -389.06591 0 522600 -389.06591 -389.06591 -0.069658489 -0.074857892 -0.065362242 -0.068755333 -389.06591 0 522700 -389.06591 -389.06591 0.0014845033 -0.076076393 -0.01192943 0.092459334 -389.06591 0 522800 -389.06591 -389.06591 -0.00068251563 -0.00073537173 -0.00086333514 -0.00044884002 -389.06591 0 522900 -389.06591 -389.06591 -2.5555361e-05 -2.6709052e-05 -2.3470275e-05 -2.6486756e-05 -389.06591 0 523000 -389.06591 -389.06591 -1.7711476e-06 -1.4244248e-06 -2.0239629e-06 -1.865055e-06 -389.06591 0 523100 -389.06591 -389.06591 4.3175513e-09 2.7689674e-08 9.6801954e-08 -1.1153897e-07 -389.06591 0 523200 -389.06591 -389.06591 3.8673104e-08 -5.9446461e-09 7.5143707e-08 4.682025e-08 -389.06591 0 523222 -389.06591 -389.06591 1.6149957e-08 2.1232042e-08 1.4476228e-08 1.2741599e-08 -389.06591 0 Loop time of 1.21559 on 1 procs for 1239 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060029247 -389.065914965 -389.065914965 Force two-norm initial, final = 0.664637 3.55219e-11 Force max component initial, final = 0.56364 2.56504e-11 Final line search alpha, max atom move = 1 2.56504e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0372 | 1.0372 | 1.0372 | 0.0 | 85.33 Neigh | 0.038534 | 0.038534 | 0.038534 | 0.0 | 3.17 Comm | 0.03452 | 0.03452 | 0.03452 | 0.0 | 2.84 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.10 Other | | 0.1039 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 89 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523222 -389.02401 -389.02401 266.86768 272.20529 53.612157 474.78561 -389.02401 0 523300 -389.02977 -389.02977 28.305598 6.1845353 51.693872 27.038387 -389.02977 0 523400 -389.02984 -389.02984 -6.4490386 -8.7630063 -3.237742 -7.3463676 -389.02984 0 523500 -389.02986 -389.02986 -7.068641 -4.5362401 -6.1101284 -10.559555 -389.02986 0 523600 -389.02988 -389.02988 -0.72753682 -4.2239805 3.5098456 -1.4684756 -389.02988 0 523700 -389.02988 -389.02988 -1.3911131 0.68619691 -2.4398546 -2.4196817 -389.02988 0 523800 -389.02989 -389.02989 -0.10806072 -0.20857314 -0.093343517 -0.022265496 -389.02989 0 523900 -389.02989 -389.02989 -0.2429547 -0.042971507 -0.10192536 -0.58396722 -389.02989 0 524000 -389.02989 -389.02989 -0.013579987 -0.012288848 -0.014833932 -0.013617182 -389.02989 0 524100 -389.02989 -389.02989 -2.2240892e-05 -3.7048033e-05 -1.4812036e-05 -1.4862606e-05 -389.02989 0 524200 -389.02989 -389.02989 -4.1463741e-08 -1.0723603e-06 1.1981626e-06 -2.5019358e-07 -389.02989 0 524300 -389.02989 -389.02989 -1.0570436e-08 -1.2296677e-08 -1.0281478e-08 -9.1331522e-09 -389.02989 0 524317 -389.02989 -389.02989 2.3342153e-09 1.1534718e-09 1.0664029e-08 -4.814855e-09 -389.02989 0 Loop time of 1.09963 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 = -389.024006052 -389.029885299 -389.029885299 Force two-norm initial, final = 0.68518 1.53023e-11 Force max component initial, final = 0.57365 1.28967e-11 Final line search alpha, max atom move = 1 1.28967e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90946 | 0.90946 | 0.90946 | 0.0 | 82.71 Neigh | 0.064468 | 0.064468 | 0.064468 | 0.0 | 5.86 Comm | 0.032863 | 0.032863 | 0.032863 | 0.0 | 2.99 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.10 Other | | 0.09152 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524317 -389.00302 -389.00302 252.86059 275.85917 40.616214 442.1064 -389.00302 0 524400 -389.0078 -389.0078 7.3924639 8.9752966 24.021227 -10.819132 -389.0078 0 524500 -389.00786 -389.00786 -0.83296824 1.2842052 -2.1978805 -1.5852294 -389.00786 0 524600 -389.00787 -389.00787 -0.21314916 -0.20747798 -0.23638529 -0.19558422 -389.00787 0 524700 -389.00787 -389.00787 -0.022760277 -0.26306425 0.037271076 0.15751234 -389.00787 0 524800 -389.00787 -389.00787 -0.00034388019 0.0016336199 -0.0041882276 0.0015229671 -389.00787 0 524900 -389.00787 -389.00787 -0.00012333635 -0.00021674611 0.00016753447 -0.00032079742 -389.00787 0 525000 -389.00787 -389.00787 -2.6190602e-05 -1.4230352e-05 -4.5286476e-05 -1.9054979e-05 -389.00787 0 525100 -389.00787 -389.00787 -1.4073728e-08 -1.0449617e-08 8.444577e-08 -1.1621734e-07 -389.00787 0 525200 -389.00787 -389.00787 7.5510456e-10 -6.3309335e-09 4.8006151e-10 8.1161856e-09 -389.00787 0 525225 -389.00787 -389.00787 6.8965244e-09 4.6022532e-09 5.8500174e-09 1.0237303e-08 -389.00787 0 Loop time of 0.917242 on 1 procs for 908 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 = -389.003022333 -389.007866545 -389.007866545 Force two-norm initial, final = 0.648154 1.64416e-11 Force max component initial, final = 0.534545 1.23773e-11 Final line search alpha, max atom move = 1 1.23773e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76402 | 0.76402 | 0.76402 | 0.0 | 83.30 Neigh | 0.048806 | 0.048806 | 0.048806 | 0.0 | 5.32 Comm | 0.027109 | 0.027109 | 0.027109 | 0.0 | 2.96 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.09 Other | | 0.07627 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525225 -388.99406 -388.99406 215.84744 249.52995 26.70237 371.30999 -388.99406 0 525300 -388.99719 -388.99719 -49.974578 -46.659862 -47.593578 -55.670295 -388.99719 0 525400 -388.99723 -388.99723 -0.75715425 -0.70520332 -0.68299883 -0.88326061 -388.99723 0 525500 -388.99723 -388.99723 -1.3370024 -2.0443284 -1.1514009 -0.81527778 -388.99723 0 525600 -388.99723 -388.99723 -0.07357118 -0.08032469 -0.094497215 -0.045891635 -388.99723 0 525700 -388.99723 -388.99723 -0.095473915 -0.091115173 -0.09951456 -0.095792013 -388.99723 0 525800 -388.99723 -388.99723 -0.0040714978 0.0014989613 -0.0035897337 -0.010123721 -388.99723 0 525900 -388.99723 -388.99723 0.00032385705 0.00053865313 0.0022897028 -0.0018567848 -388.99723 0 526000 -388.99723 -388.99723 -1.3718247e-07 7.920773e-07 2.0910626e-06 -3.2946873e-06 -388.99723 0 526092 -388.99723 -388.99723 1.3637408e-08 1.5298778e-08 1.271841e-08 1.2895037e-08 -388.99723 0 Loop time of 0.871467 on 1 procs for 867 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 = -388.994055598 -388.997232076 -388.997232076 Force two-norm initial, final = 0.553662 3.06761e-11 Force max component initial, final = 0.449246 1.85165e-11 Final line search alpha, max atom move = 1 1.85165e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7335 | 0.7335 | 0.7335 | 0.0 | 84.17 Neigh | 0.03798 | 0.03798 | 0.03798 | 0.0 | 4.36 Comm | 0.025301 | 0.025301 | 0.025301 | 0.0 | 2.90 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.09 Other | | 0.07373 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 85 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 : 526092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526092 -388.99239 -388.99239 160.88274 196.08041 13.388569 273.17925 -388.99239 0 526100 -388.99317 -388.99317 -45.879865 -63.125803 -10.788134 -63.725658 -388.99317 0 526200 -388.9939 -388.9939 -4.9789047 -3.3087253 -6.1067691 -5.5212198 -388.9939 0 526300 -388.99395 -388.99395 0.7414156 -0.17358323 1.4594917 0.93833829 -388.99395 0 526400 -388.99395 -388.99395 0.06415574 0.14962265 -0.077836478 0.12068105 -388.99395 0 526500 -388.99395 -388.99395 -0.015446427 -0.016573608 -0.051532208 0.021766535 -388.99395 0 526600 -388.99395 -388.99395 0.0036718383 0.0042954703 -0.0011426496 0.0078626942 -388.99395 0 526700 -388.99395 -388.99395 -0.00022115152 -0.00020944639 -0.00023018208 -0.0002238261 -388.99395 0 526800 -388.99395 -388.99395 5.2254312e-08 9.7224923e-07 -8.3580337e-07 2.0317076e-08 -388.99395 0 526900 -388.99395 -388.99395 -2.93218e-09 1.6772321e-08 1.7635075e-09 -2.7332369e-08 -388.99395 0 526942 -388.99395 -388.99395 -2.2312921e-09 -2.6148665e-10 -2.4263767e-09 -4.006013e-09 -388.99395 0 Loop time of 0.858219 on 1 procs for 850 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 = -388.992388968 -388.993951988 -388.993951988 Force two-norm initial, final = 0.414411 9.01524e-12 Force max component initial, final = 0.3307 4.84946e-12 Final line search alpha, max atom move = 1 4.84946e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73026 | 0.73026 | 0.73026 | 0.0 | 85.09 Neigh | 0.028648 | 0.028648 | 0.028648 | 0.0 | 3.34 Comm | 0.024515 | 0.024515 | 0.024515 | 0.0 | 2.86 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.09 Other | | 0.07378 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 526942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526942 -388.99395 -388.99395 97.205875 125.29615 1.7143725 164.6071 -388.99395 0 527000 -388.99439 -388.99439 4.9057362 -0.2651219 11.048641 3.9336893 -388.99439 0 527100 -388.99443 -388.99443 -0.83069413 -0.37178922 -1.9436224 -0.17667079 -388.99443 0 527200 -388.99443 -388.99443 -0.73688545 -1.0841037 0.37795933 -1.504512 -388.99443 0 527300 -388.99443 -388.99443 0.00035753602 -0.01557014 0.014922715 0.0017200327 -388.99443 0 527400 -388.99443 -388.99443 -0.0021903778 -0.0017038859 -0.0024564481 -0.0024107992 -388.99443 0 527500 -388.99443 -388.99443 -7.9921077e-05 -5.6000033e-05 -0.00011555593 -6.8207273e-05 -388.99443 0 527600 -388.99443 -388.99443 -9.6636501e-07 -1.2662249e-06 -7.0330882e-07 -9.2956136e-07 -388.99443 0 527700 -388.99443 -388.99443 4.2411075e-08 4.1810231e-08 5.084941e-08 3.4573584e-08 -388.99443 0 527702 -388.99443 -388.99443 1.703972e-09 2.3117862e-08 -1.063262e-08 -7.3733259e-09 -388.99443 0 Loop time of 0.790614 on 1 procs for 760 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 = -388.993954215 -388.994431286 -388.994431286 Force two-norm initial, final = 0.253637 3.41873e-11 Force max component initial, final = 0.199344 2.79997e-11 Final line search alpha, max atom move = 1 2.79997e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65783 | 0.65783 | 0.65783 | 0.0 | 83.20 Neigh | 0.041291 | 0.041291 | 0.041291 | 0.0 | 5.22 Comm | 0.023848 | 0.023848 | 0.023848 | 0.0 | 3.02 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.10 Other | | 0.06673 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 527702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527702 -388.99644 -388.99644 29.191945 44.16214 -8.7967476 52.210443 -388.99644 0 527800 -388.99646 -388.99646 -0.094631185 -0.076130469 -0.092117767 -0.11564532 -388.99646 0 527900 -388.99646 -388.99646 0.086787675 0.074033154 0.051771269 0.1345586 -388.99646 0 528000 -388.99646 -388.99646 0.0023270202 -0.0032921648 -0.0070525342 0.01732576 -388.99646 0 528100 -388.99646 -388.99646 -0.00063457424 0.045486899 -0.027559787 -0.019830834 -388.99646 0 528200 -388.99646 -388.99646 7.3174951e-06 3.3525134e-06 3.1723406e-06 1.5427631e-05 -388.99646 0 528300 -388.99646 -388.99646 -3.988656e-06 -4.1522439e-06 -2.7733567e-06 -5.0403675e-06 -388.99646 0 528385 -388.99646 -388.99646 4.402168e-09 5.0892701e-09 6.9346837e-09 1.1825503e-09 -388.99646 0 Loop time of 0.664256 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996436279 -388.996457635 -388.996457635 Force two-norm initial, final = 0.0837198 2.25509e-11 Force max component initial, final = 0.0632424 8.40081e-12 Final line search alpha, max atom move = 1 8.40081e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58208 | 0.58208 | 0.58208 | 0.0 | 87.63 Neigh | 0.0054975 | 0.0054975 | 0.0054975 | 0.0 | 0.83 Comm | 0.018138 | 0.018138 | 0.018138 | 0.0 | 2.73 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.10 Other | | 0.05779 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 528385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528385 -388.99924 -388.99924 -40.067055 -40.851656 -18.392623 -60.956887 -388.99924 0 528400 -388.99939 -388.99939 7.4519471 -0.92544743 -12.320717 35.602005 -388.99939 0 528500 -388.99943 -388.99943 -0.23505784 -0.47575237 0.16413435 -0.39355551 -388.99943 0 528600 -388.99943 -388.99943 -0.21645343 -0.063796955 -0.32009326 -0.26547008 -388.99943 0 528665 -388.99943 -388.99943 0.0014840744 0.015969847 -0.015166014 0.0036483902 -388.99943 0 Loop time of 0.263366 on 1 procs for 280 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 = -388.999243582 -388.999427455 -388.999427455 Force two-norm initial, final = 0.0969651 2.758e-05 Force max component initial, final = 0.0738409 1.93437e-05 Final line search alpha, max atom move = 1 1.93437e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21944 | 0.21944 | 0.21944 | 0.0 | 83.32 Neigh | 0.014853 | 0.014853 | 0.014853 | 0.0 | 5.64 Comm | 0.0077052 | 0.0077052 | 0.0077052 | 0.0 | 2.93 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.02 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.10 Other | | 0.02104 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 528665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528665 -389.00346 -389.00346 -105.96707 -120.90143 -26.975648 -170.02414 -389.00346 0 528700 -389.00428 -389.00428 -36.9344 -11.558686 -14.536159 -84.708355 -389.00428 0 528800 -389.00438 -389.00438 0.14148708 -0.052563814 -0.083459093 0.56048414 -389.00438 0 528900 -389.00438 -389.00438 0.36709516 0.67833888 -0.46809595 0.89104256 -389.00438 0 529000 -389.00438 -389.00438 0.035838979 -0.020775292 0.26408321 -0.13579098 -389.00438 0 529100 -389.00438 -389.00438 0.14755625 0.20126634 0.038634498 0.2027679 -389.00438 0 529200 -389.00438 -389.00438 0.032534387 0.020803221 0.011898253 0.064901687 -389.00438 0 529211 -389.00438 -389.00438 -0.006014764 0.0070097997 0.0044930352 -0.029547127 -389.00438 0 Loop time of 0.534903 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 = -389.00345784 -389.004379349 -389.004379349 Force two-norm initial, final = 0.263022 3.81816e-05 Force max component initial, final = 0.205938 3.57879e-05 Final line search alpha, max atom move = 1 3.57879e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45071 | 0.45071 | 0.45071 | 0.0 | 84.26 Neigh | 0.024039 | 0.024039 | 0.024039 | 0.0 | 4.49 Comm | 0.015438 | 0.015438 | 0.015438 | 0.0 | 2.89 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.09 Other | | 0.04409 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 529211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529211 -389.01171 -389.01171 -166.08095 -190.00428 -35.401061 -272.8375 -389.01171 0 529300 -389.01382 -389.01382 -5.3097699 -4.958247 -4.3739092 -6.5971534 -389.01382 0 529400 -389.01383 -389.01383 -2.6428715 -4.0994399 -2.2987499 -1.5304249 -389.01383 0 529500 -389.01384 -389.01384 -3.1289894 -3.4197524 -2.0441579 -3.923058 -389.01384 0 529600 -389.01387 -389.01387 2.022022 -0.080928447 4.1474018 1.9995925 -389.01387 0 529700 -389.01387 -389.01387 0.052338729 0.14333985 -0.055645809 0.069322151 -389.01387 0 529800 -389.01387 -389.01387 0.017432625 -0.0020276096 -0.00329896 0.057624446 -389.01387 0 529900 -389.01387 -389.01387 0.038742846 0.038916341 0.047705667 0.02960653 -389.01387 0 530000 -389.01387 -389.01387 -0.00067131304 -0.00071080301 -0.00026670262 -0.0010364335 -389.01387 0 530100 -389.01387 -389.01387 0.00020677394 0.0001555813 0.00021963565 0.00024510487 -389.01387 0 530200 -389.01387 -389.01387 -8.6480788e-06 -7.0285878e-07 -1.1906557e-05 -1.3334821e-05 -389.01387 0 530300 -389.01387 -389.01387 -1.2863067e-09 5.3806599e-08 -3.4136405e-08 -2.3529114e-08 -389.01387 0 530400 -389.01387 -389.01387 1.389097e-08 1.7647167e-08 1.4067734e-08 9.9580097e-09 -389.01387 0 530415 -389.01387 -389.01387 -6.7645072e-09 -1.6091712e-08 -6.7571762e-09 2.555367e-09 -389.01387 0 Loop time of 1.16259 on 1 procs for 1204 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 = -389.011709031 -389.013870227 -389.013870227 Force two-norm initial, final = 0.416493 2.15098e-11 Force max component initial, final = 0.330382 1.94803e-11 Final line search alpha, max atom move = 1 1.94803e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0099 | 1.0099 | 1.0099 | 0.0 | 86.87 Neigh | 0.019126 | 0.019126 | 0.019126 | 0.0 | 1.65 Comm | 0.032339 | 0.032339 | 0.032339 | 0.0 | 2.78 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.10 Other | | 0.09986 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 530415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530415 -389.02771 -389.02771 -218.58699 -243.53957 -44.828701 -367.39269 -389.02771 0 530500 -389.03142 -389.03142 10.206284 12.390409 7.7826967 10.445746 -389.03142 0 530600 -389.03145 -389.03145 -1.2303849 2.2603542 -3.0554874 -2.8960214 -389.03145 0 530700 -389.03145 -389.03145 0.26908512 0.45171888 0.18908289 0.16645359 -389.03145 0 530800 -389.03145 -389.03145 0.14582557 0.051831496 0.25942446 0.12622075 -389.03145 0 530900 -389.03145 -389.03145 -4.2518168e-05 -0.001715171 -4.1558025e-05 0.0016291745 -389.03145 0 531000 -389.03145 -389.03145 8.4409438e-05 7.6456079e-05 0.00015600799 2.076425e-05 -389.03145 0 531100 -389.03145 -389.03145 -1.3019019e-06 -1.2698747e-06 -3.2833908e-06 6.4755974e-07 -389.03145 0 531200 -389.03145 -389.03145 -6.2932014e-09 -3.6471082e-09 -1.1515838e-08 -3.7166585e-09 -389.03145 0 531221 -389.03145 -389.03145 5.1591067e-10 1.0683271e-09 6.231185e-10 -1.4371357e-10 -389.03145 0 Loop time of 0.768555 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 = -389.027709633 -389.031450598 -389.031450598 Force two-norm initial, final = 0.551361 3.76076e-12 Force max component initial, final = 0.444695 1.29263e-12 Final line search alpha, max atom move = 1 1.29263e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65934 | 0.65934 | 0.65934 | 0.0 | 85.79 Neigh | 0.020712 | 0.020712 | 0.020712 | 0.0 | 2.69 Comm | 0.021901 | 0.021901 | 0.021901 | 0.0 | 2.85 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.10 Other | | 0.0657 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 531221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531221 -389.05533 -389.05533 -260.04344 -275.98882 -55.545597 -448.59591 -389.05533 0 531300 -389.06049 -389.06049 -2.2872157 -3.0923608 -2.7759265 -0.9933597 -389.06049 0 531400 -389.06063 -389.06063 0.5187451 -0.52412195 1.3602814 0.72007588 -389.06063 0 531500 -389.06063 -389.06063 0.71024332 1.6742456 0.11023309 0.34625124 -389.06063 0 531600 -389.06063 -389.06063 0.012998368 0.026522574 -0.06063407 0.0731066 -389.06063 0 531700 -389.06063 -389.06063 0.050848391 0.27142502 -0.26844936 0.14956951 -389.06063 0 531800 -389.06063 -389.06063 0.0072593493 0.0037288292 0.0039396914 0.014109527 -389.06063 0 531900 -389.06063 -389.06063 0.00067236716 0.0015104633 -0.00036774677 0.00087438489 -389.06063 0 532000 -389.06063 -389.06063 4.6079189e-06 7.6446186e-06 8.4857216e-06 -2.3065834e-06 -389.06063 0 532100 -389.06063 -389.06063 -2.1563325e-08 1.3166175e-09 1.4612521e-08 -8.0619113e-08 -389.06063 0 532159 -389.06063 -389.06063 1.3765867e-09 2.0827712e-09 7.9659412e-10 1.2503949e-09 -389.06063 0 Loop time of 0.919393 on 1 procs for 938 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 = -389.055333062 -389.060633086 -389.060633086 Force two-norm initial, final = 0.659013 6.04044e-12 Force max component initial, final = 0.542686 2.51845e-12 Final line search alpha, max atom move = 1 2.51845e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77656 | 0.77656 | 0.77656 | 0.0 | 84.46 Neigh | 0.0383 | 0.0383 | 0.0383 | 0.0 | 4.17 Comm | 0.026679 | 0.026679 | 0.026679 | 0.0 | 2.90 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.09 Other | | 0.07685 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 532159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532159 -389.09708 -389.09708 -285.37826 -282.44446 -66.229757 -507.46055 -389.09708 0 532200 -389.10293 -389.10293 14.608069 24.92344 5.9426779 12.95809 -389.10293 0 532300 -389.10337 -389.10337 3.2593901 0.048345468 2.5581206 7.1717042 -389.10337 0 532400 -389.10337 -389.10337 1.5456542 1.7381484 0.4788156 2.4199987 -389.10337 0 532500 -389.10337 -389.10337 1.2186164 0.44642452 2.2703921 0.93903243 -389.10337 0 532600 -389.10338 -389.10338 0.078792179 0.076307704 0.081645661 0.078423172 -389.10338 0 532700 -389.10338 -389.10338 -0.0010045618 -0.00037680362 -0.0011382791 -0.0014986027 -389.10338 0 532800 -389.10338 -389.10338 -1.1952486e-05 -1.1990331e-05 -2.8142996e-05 4.2758674e-06 -389.10338 0 532900 -389.10338 -389.10338 -5.5171482e-08 5.832349e-06 2.559822e-06 -8.5576855e-06 -389.10338 0 533000 -389.10338 -389.10338 3.1879128e-08 3.9455476e-08 7.5722935e-08 -1.9541026e-08 -389.10338 0 533043 -389.10338 -389.10338 -2.3735147e-08 -2.6695045e-09 -3.79906e-08 -3.0545336e-08 -389.10338 0 Loop time of 0.887424 on 1 procs for 884 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 = -389.09707672 -389.103375579 -389.103375579 Force two-norm initial, final = 0.727491 6.01948e-11 Force max component initial, final = 0.613499 4.5889e-11 Final line search alpha, max atom move = 1 4.5889e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74785 | 0.74785 | 0.74785 | 0.0 | 84.27 Neigh | 0.039102 | 0.039102 | 0.039102 | 0.0 | 4.41 Comm | 0.025559 | 0.025559 | 0.025559 | 0.0 | 2.88 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.10 Other | | 0.07389 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 533043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533043 -389.1523 -389.1523 -289.488 -261.94397 -73.352743 -533.16728 -389.1523 0 533100 -389.15804 -389.15804 6.704691 13.76895 21.172737 -14.827614 -389.15804 0 533200 -389.15862 -389.15862 -2.9138398 2.9132624 -13.026505 1.3717236 -389.15862 0 533300 -389.15863 -389.15863 1.2531669 -0.89177442 3.0505926 1.6006824 -389.15863 0 533400 -389.15863 -389.15863 -0.025855647 0.00087447746 -0.045214638 -0.033226779 -389.15863 0 533500 -389.15863 -389.15863 0.0006463225 0.00091901385 0.00035947705 0.00066047661 -389.15863 0 533600 -389.15863 -389.15863 -9.0551052e-06 -1.407642e-05 -1.612343e-06 -1.1476553e-05 -389.15863 0 533700 -389.15863 -389.15863 3.2630629e-07 1.0174123e-07 4.832996e-07 3.9387803e-07 -389.15863 0 533764 -389.15863 -389.15863 -1.1663899e-08 -1.0949646e-08 6.4282273e-10 -2.4684873e-08 -389.15863 0 Loop time of 0.743373 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 = -389.152304608 -389.158627371 -389.158627371 Force two-norm initial, final = 0.745153 3.39383e-11 Force max component initial, final = 0.644133 2.98245e-11 Final line search alpha, max atom move = 1 2.98245e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60938 | 0.60938 | 0.60938 | 0.0 | 81.98 Neigh | 0.050359 | 0.050359 | 0.050359 | 0.0 | 6.77 Comm | 0.022267 | 0.022267 | 0.022267 | 0.0 | 3.00 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.06054 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 108 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533764 -389.21658 -389.21658 -273.60212 -221.83978 -75.227315 -523.73925 -389.21658 0 533800 -389.2213 -389.2213 -52.364746 -15.414236 -82.212959 -59.467042 -389.2213 0 533900 -389.22203 -389.22203 4.6433948 6.0703263 6.6829431 1.1769151 -389.22203 0 534000 -389.22204 -389.22204 0.53358633 0.70708656 -0.31370496 1.2073774 -389.22204 0 534100 -389.22204 -389.22204 0.46456887 0.95535351 0.39566168 0.042691416 -389.22204 0 534200 -389.22204 -389.22204 -0.30287758 -0.2896633 -0.34450425 -0.27446519 -389.22204 0 534300 -389.22204 -389.22204 0.00027231925 -0.0011032052 -0.0013416257 0.0032617887 -389.22204 0 534400 -389.22204 -389.22204 7.7373172e-08 -6.9932623e-06 1.6528707e-05 -9.3033254e-06 -389.22204 0 534500 -389.22204 -389.22204 -5.2951793e-07 1.9040981e-07 -5.0957004e-07 -1.2693935e-06 -389.22204 0 534544 -389.22204 -389.22204 -2.550977e-08 -2.6113818e-08 -2.5508651e-08 -2.4906841e-08 -389.22204 0 Loop time of 0.782353 on 1 procs for 780 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 = -389.216579657 -389.222038589 -389.222038589 Force two-norm initial, final = 0.714151 7.94759e-11 Force max component initial, final = 0.632323 3.15098e-11 Final line search alpha, max atom move = 1 3.15098e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65024 | 0.65024 | 0.65024 | 0.0 | 83.11 Neigh | 0.045019 | 0.045019 | 0.045019 | 0.0 | 5.75 Comm | 0.022946 | 0.022946 | 0.022946 | 0.0 | 2.93 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.09 Other | | 0.06326 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 102 Dangerous builds = 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 : 534544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534544 -389.28285 -389.28285 -242.55866 -173.24877 -71.180233 -483.24698 -389.28285 0 534600 -389.28675 -389.28675 15.122991 16.135998 11.454639 17.778336 -389.28675 0 534700 -389.28696 -389.28696 -0.056270377 -0.11996889 0.15254833 -0.20139056 -389.28696 0 534800 -389.28696 -389.28696 -0.40067018 -0.50053811 -0.24741964 -0.45405281 -389.28696 0 534900 -389.28696 -389.28696 0.00088010195 0.11021481 -0.023796176 -0.083778325 -389.28696 0 535000 -389.28696 -389.28696 0.042054968 0.022579861 0.051941414 0.051643627 -389.28696 0 535100 -389.28696 -389.28696 0.0038404603 -0.00822706 0.015272513 0.0044759282 -389.28696 0 535200 -389.28696 -389.28696 0.0088221913 0.0075062046 0.0015252151 0.017435154 -389.28696 0 535220 -389.28696 -389.28696 0.029351404 0.040035252 0.014508881 0.03351008 -389.28696 0 Loop time of 0.671875 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.282846807 -389.286958121 -389.286958121 Force two-norm initial, final = 0.64437 6.82937e-05 Force max component initial, final = 0.583094 4.82816e-05 Final line search alpha, max atom move = 1 4.82816e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56262 | 0.56262 | 0.56262 | 0.0 | 83.74 Neigh | 0.033857 | 0.033857 | 0.033857 | 0.0 | 5.04 Comm | 0.019645 | 0.019645 | 0.019645 | 0.0 | 2.92 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.09 Other | | 0.055 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 81 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 : 535220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535220 -389.34333 -389.34333 -201.40651 -124.51637 -61.212851 -418.4903 -389.34333 0 535300 -389.34598 -389.34598 4.3722746 8.3499148 4.5071845 0.25972447 -389.34598 0 535400 -389.34602 -389.34602 -0.528954 -0.26161191 -0.94083852 -0.38441157 -389.34602 0 535500 -389.34602 -389.34602 -0.010849949 -0.060796901 0.053243713 -0.024996659 -389.34602 0 535600 -389.34602 -389.34602 0.0024707182 0.001064995 0.0055687451 0.00077841433 -389.34602 0 535700 -389.34602 -389.34602 0.0078268069 0.010392751 0.0071230545 0.0059646158 -389.34602 0 535800 -389.34602 -389.34602 0.002055791 0.0017341307 0.0027566665 0.0016765759 -389.34602 0 535886 -389.34602 -389.34602 0.0001326749 0.00019423517 1.6992916e-06 0.00020209023 -389.34602 0 Loop time of 0.690806 on 1 procs for 666 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 = -389.34332752 -389.346019092 -389.346019092 Force two-norm initial, final = 0.546715 4.57778e-07 Force max component initial, final = 0.504714 2.43764e-07 Final line search alpha, max atom move = 1 2.43764e-07 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57122 | 0.57122 | 0.57122 | 0.0 | 82.69 Neigh | 0.04151 | 0.04151 | 0.04151 | 0.0 | 6.01 Comm | 0.020318 | 0.020318 | 0.020318 | 0.0 | 2.94 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.10 Other | | 0.05695 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 535886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535886 -389.39114 -389.39114 -156.13297 -84.065906 -46.726446 -337.60657 -389.39114 0 535900 -389.39229 -389.39229 -30.638461 -19.922055 -39.772702 -32.220625 -389.39229 0 536000 -389.39262 -389.39262 2.8564081 -4.1555783 8.2332824 4.4915201 -389.39262 0 536100 -389.39262 -389.39262 0.046834267 -0.11178567 0.26210137 -0.009812897 -389.39262 0 536200 -389.39262 -389.39262 0.024338072 0.048408536 -0.011486203 0.036091882 -389.39262 0 536300 -389.39262 -389.39262 -9.2482212e-05 -0.0054729395 -0.0022904962 0.0074859891 -389.39262 0 536400 -389.39262 -389.39262 0.00058852058 0.00081024031 -0.00013825911 0.0010935805 -389.39262 0 536500 -389.39262 -389.39262 2.2036099e-07 -1.5561028e-07 1.6572142e-06 -8.4052093e-07 -389.39262 0 536597 -389.39262 -389.39262 1.053177e-07 1.3636997e-07 1.1349066e-07 6.6092473e-08 -389.39262 0 Loop time of 0.708745 on 1 procs for 711 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 = -389.391139094 -389.392623749 -389.392623749 Force two-norm initial, final = 0.433199 2.79572e-10 Force max component initial, final = 0.407012 1.64344e-10 Final line search alpha, max atom move = 1 1.64344e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60679 | 0.60679 | 0.60679 | 0.0 | 85.61 Neigh | 0.021176 | 0.021176 | 0.021176 | 0.0 | 2.99 Comm | 0.020152 | 0.020152 | 0.020152 | 0.0 | 2.84 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.09 Other | | 0.05981 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 536597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536597 -389.42131 -389.42131 -110.31621 -55.652092 -29.773113 -245.52343 -389.42131 0 536600 -389.42136 -389.42136 56.837693 38.377304 29.581506 102.55427 -389.42136 0 536700 -389.42192 -389.42192 -1.2706223 -1.4827319 -1.1477957 -1.1813394 -389.42192 0 536800 -389.42193 -389.42193 -0.28231118 -0.094831137 -0.41701054 -0.33509186 -389.42193 0 536900 -389.42193 -389.42193 -0.038194769 -0.20294178 0.041184068 0.047173401 -389.42193 0 537000 -389.42193 -389.42193 -0.015486316 -0.028839578 0.00067185227 -0.018291221 -389.42193 0 537100 -389.42193 -389.42193 0.00012007645 -0.0029719325 -0.0066463687 0.0099785305 -389.42193 0 537200 -389.42193 -389.42193 -7.9922507e-06 0.00016137959 -0.00035735061 0.00017199426 -389.42193 0 537300 -389.42193 -389.42193 -9.9948051e-08 -2.327807e-06 1.2630761e-06 7.6488673e-07 -389.42193 0 537400 -389.42193 -389.42193 1.256101e-09 1.899175e-08 -5.7755162e-09 -9.4479304e-09 -389.42193 0 537500 -389.42193 -389.42193 2.8076042e-09 8.2932887e-09 2.3499673e-11 1.0602421e-10 -389.42193 0 537507 -389.42193 -389.42193 -6.6339731e-10 -5.10365e-10 2.2827743e-09 -3.7626013e-09 -389.42193 0 Loop time of 0.902062 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421308678 -389.421928717 -389.421928717 Force two-norm initial, final = 0.310438 7.50149e-12 Force max component initial, final = 0.295916 4.53538e-12 Final line search alpha, max atom move = 1 4.53538e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77508 | 0.77508 | 0.77508 | 0.0 | 85.92 Neigh | 0.023327 | 0.023327 | 0.023327 | 0.0 | 2.59 Comm | 0.025361 | 0.025361 | 0.025361 | 0.0 | 2.81 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.09 Other | | 0.07728 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 537507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537507 -389.43106 -389.43106 -62.691529 -32.364684 -12.629711 -143.08019 -389.43106 0 537600 -389.4312 -389.4312 -0.060034961 -0.12271198 -0.15201934 0.094626436 -389.4312 0 537700 -389.4312 -389.4312 -0.018113843 -0.17766843 0.11373768 0.0095892258 -389.4312 0 537800 -389.4312 -389.4312 0.092085194 0.075728407 0.08733919 0.11318799 -389.4312 0 537900 -389.4312 -389.4312 -0.11518004 -0.12724867 -0.10218267 -0.11610878 -389.4312 0 538000 -389.4312 -389.4312 0.0013860771 0.004136246 0.00062659958 -0.00060461415 -389.4312 0 538100 -389.4312 -389.4312 4.9830831e-06 0.00010182043 -2.2313077e-05 -6.45581e-05 -389.4312 0 538200 -389.4312 -389.4312 1.4711803e-06 1.523793e-06 2.0675567e-06 8.2219123e-07 -389.4312 0 538300 -389.4312 -389.4312 4.1881736e-08 1.2200962e-07 2.3232086e-09 1.3123823e-09 -389.4312 0 538400 -389.4312 -389.4312 -9.6882705e-09 -2.4600815e-09 1.1146036e-08 -3.7750766e-08 -389.4312 0 538464 -389.4312 -389.4312 -2.58578e-09 -2.0175688e-09 -1.0007455e-08 4.2676832e-09 -389.4312 0 Loop time of 0.931942 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431064757 -389.431201451 -389.431201451 Force two-norm initial, final = 0.17843 2.00771e-11 Force max component initial, final = 0.172415 1.20575e-11 Final line search alpha, max atom move = 1 1.20575e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81003 | 0.81003 | 0.81003 | 0.0 | 86.92 Neigh | 0.014897 | 0.014897 | 0.014897 | 0.0 | 1.60 Comm | 0.025783 | 0.025783 | 0.025783 | 0.0 | 2.77 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.10 Other | | 0.08013 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538464 -389.41991 -389.41991 -13.554803 -7.1478558 2.9605524 -36.477105 -389.41991 0 538500 -389.41996 -389.41996 0.16151146 0.75467406 -0.17290033 -0.097239351 -389.41996 0 538600 -389.41996 -389.41996 0.13011286 0.24875553 0.16464135 -0.023058287 -389.41996 0 538700 -389.41996 -389.41996 0.23589589 0.09589029 0.29544018 0.31635719 -389.41996 0 538800 -389.41996 -389.41996 0.087206601 0.08058066 0.11555763 0.065481514 -389.41996 0 538900 -389.41996 -389.41996 0.00092674486 0.016655355 -0.015719847 0.0018447264 -389.41996 0 539000 -389.41996 -389.41996 -0.0002613105 -0.00027646572 -0.00031964029 -0.00018782549 -389.41996 0 539100 -389.41996 -389.41996 -1.5794126e-06 4.9526586e-06 -1.4157507e-06 -8.2751457e-06 -389.41996 0 539200 -389.41996 -389.41996 -7.3514103e-08 -1.5395909e-06 1.2149126e-06 1.0413607e-07 -389.41996 0 539300 -389.41996 -389.41996 -3.5320364e-09 -2.2931945e-09 -2.0673813e-09 -6.2355335e-09 -389.41996 0 539306 -389.41996 -389.41996 -2.0697465e-09 -3.3781241e-09 -5.4904396e-09 2.6593242e-09 -389.41996 0 Loop time of 0.815325 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 = -389.419909299 -389.419957185 -389.419957185 Force two-norm initial, final = 0.0525165 9.90331e-12 Force max component initial, final = 0.0439514 6.61519e-12 Final line search alpha, max atom move = 1 6.61519e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71612 | 0.71612 | 0.71612 | 0.0 | 87.83 Neigh | 0.0054336 | 0.0054336 | 0.0054336 | 0.0 | 0.67 Comm | 0.022197 | 0.022197 | 0.022197 | 0.0 | 2.72 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.10 Other | | 0.07061 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 539306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539306 -389.38977 -389.38977 34.510667 20.380683 15.578597 67.57272 -389.38977 0 539400 -389.39008 -389.39008 -1.8223068 -4.3313736 2.0585576 -3.1941045 -389.39008 0 539500 -389.39008 -389.39008 -0.27305966 -0.46843375 0.161473 -0.51221823 -389.39008 0 539600 -389.39008 -389.39008 -0.090374187 -0.058100863 -0.13833524 -0.074686458 -389.39008 0 539700 -389.39008 -389.39008 0.019505639 0.019106225 0.020416746 0.018993946 -389.39008 0 539800 -389.39008 -389.39008 0.00033087822 -0.00025595079 0.0021477026 -0.00089911716 -389.39008 0 539900 -389.39008 -389.39008 2.5340469e-05 -0.00011527196 6.761304e-05 0.00012368033 -389.39008 0 540000 -389.39008 -389.39008 1.2291125e-05 1.1116375e-05 1.3541969e-05 1.2215031e-05 -389.39008 0 540100 -389.39008 -389.39008 -1.4535882e-09 2.8451798e-09 5.3619695e-09 -1.2567914e-08 -389.39008 0 540117 -389.39008 -389.39008 7.483443e-09 -2.2550203e-10 -8.3432324e-09 3.1019064e-08 -389.39008 0 Loop time of 0.804328 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389766772 -389.390082583 -389.390082583 Force two-norm initial, final = 0.106111 5.03039e-11 Force max component initial, final = 0.0814174 3.73737e-11 Final line search alpha, max atom move = 1 3.73737e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69554 | 0.69554 | 0.69554 | 0.0 | 86.47 Neigh | 0.016996 | 0.016996 | 0.016996 | 0.0 | 2.11 Comm | 0.022435 | 0.022435 | 0.022435 | 0.0 | 2.79 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.09 Other | | 0.06846 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540117 -389.34466 -389.34466 82.243388 55.297367 25.275403 166.15739 -389.34466 0 540200 -389.34551 -389.34551 7.6817645 5.5141043 12.379369 5.1518205 -389.34551 0 540300 -389.34552 -389.34552 1.0544106 2.0023439 0.51383408 0.64705384 -389.34552 0 540400 -389.34552 -389.34552 1.6088272 1.7027118 0.96547712 2.1582926 -389.34552 0 540500 -389.34553 -389.34553 -0.30669291 -1.2972393 1.0147737 -0.6376132 -389.34553 0 540600 -389.34553 -389.34553 0.00048664797 0.006718343 -0.0093169739 0.0040585748 -389.34553 0 540700 -389.34553 -389.34553 0.0045734221 0.0050887946 0.0041516935 0.0044797781 -389.34553 0 540800 -389.34553 -389.34553 1.2503178e-06 2.6988747e-05 -8.7065806e-06 -1.4531213e-05 -389.34553 0 540900 -389.34553 -389.34553 7.5846625e-09 1.1940504e-08 1.1474657e-08 -6.6117413e-10 -389.34553 0 540999 -389.34553 -389.34553 -7.7801834e-09 -8.4839057e-09 -7.568647e-09 -7.2879975e-09 -389.34553 0 Loop time of 0.872262 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344660393 -389.345529445 -389.345529445 Force two-norm initial, final = 0.231644 1.63309e-11 Force max component initial, final = 0.200215 1.02247e-11 Final line search alpha, max atom move = 1 1.02247e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75008 | 0.75008 | 0.75008 | 0.0 | 85.99 Neigh | 0.021964 | 0.021964 | 0.021964 | 0.0 | 2.52 Comm | 0.024472 | 0.024472 | 0.024472 | 0.0 | 2.81 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.09 Other | | 0.07477 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 540999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540999 -389.29009 -389.29009 128.10966 96.68894 31.926621 255.71341 -389.29009 0 541000 -389.29013 -389.29013 -72.477269 -91.529656 -129.14023 3.2380785 -389.29013 0 541100 -389.29169 -389.29169 0.48263711 0.21747059 0.74183176 0.48860897 -389.29169 0 541200 -389.2917 -389.2917 -0.20579779 -0.6698748 -0.16971534 0.22219676 -389.2917 0 541300 -389.2917 -389.2917 -0.28632776 0.10733143 -1.272471 0.30615626 -389.2917 0 541400 -389.2917 -389.2917 0.25713425 0.28701705 0.24973782 0.23464788 -389.2917 0 541485 -389.2917 -389.2917 0.015265191 -0.0079827641 0.029404748 0.024373588 -389.2917 0 Loop time of 0.469295 on 1 procs for 486 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290093013 -389.291704052 -389.291704052 Force two-norm initial, final = 0.350863 5.08119e-05 Force max component initial, final = 0.308177 3.54497e-05 Final line search alpha, max atom move = 1 3.54497e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39069 | 0.39069 | 0.39069 | 0.0 | 83.25 Neigh | 0.026493 | 0.026493 | 0.026493 | 0.0 | 5.65 Comm | 0.013791 | 0.013791 | 0.013791 | 0.0 | 2.94 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.10 Other | | 0.03779 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 : 541485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541485 -389.23238 -389.23238 167.72494 138.57196 34.916896 329.68595 -389.23238 0 541500 -389.23421 -389.23421 49.754658 -13.949133 215.66511 -52.452003 -389.23421 0 541600 -389.23471 -389.23471 -5.6160098 -6.8359027 -4.8659152 -5.1462114 -389.23471 0 541700 -389.23477 -389.23477 0.078213584 0.49741772 -0.55576054 0.29298357 -389.23477 0 541800 -389.23478 -389.23478 0.63921667 0.58875202 0.56675576 0.76214223 -389.23478 0 541900 -389.23478 -389.23478 -0.010095465 -0.017241865 0.0051774456 -0.018221976 -389.23478 0 541918 -389.23478 -389.23478 -0.0037567203 0.0026505692 -0.0047404976 -0.0091802324 -389.23478 0 Loop time of 0.456424 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.232383704 -389.234775525 -389.234775525 Force two-norm initial, final = 0.452213 1.3104e-05 Force max component initial, final = 0.397427 1.10654e-05 Final line search alpha, max atom move = 1 1.10654e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36917 | 0.36917 | 0.36917 | 0.0 | 80.88 Neigh | 0.036053 | 0.036053 | 0.036053 | 0.0 | 7.90 Comm | 0.014046 | 0.014046 | 0.014046 | 0.0 | 3.08 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.10 Other | | 0.03661 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 541918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541918 -389.17777 -389.17777 196.86754 174.94596 34.253923 381.40275 -389.17777 0 542000 -389.18073 -389.18073 -37.293815 -27.668164 -27.88579 -56.32749 -389.18073 0 542100 -389.18077 -389.18077 -1.435941 -0.72788425 0.27528999 -3.8552286 -389.18077 0 542200 -389.18077 -389.18077 -0.35647388 -0.31763148 -0.34226518 -0.40952498 -389.18077 0 542300 -389.18077 -389.18077 -0.013504108 -0.013830523 -0.020510005 -0.0061717974 -389.18077 0 542400 -389.18077 -389.18077 -0.00033533953 -0.00065598186 -0.00024119283 -0.00010884391 -389.18077 0 542500 -389.18077 -389.18077 -3.3992429e-06 5.3429263e-06 -1.2333796e-05 -3.2068592e-06 -389.18077 0 542600 -389.18077 -389.18077 -8.5413397e-08 -2.040508e-07 4.6370213e-07 -5.1589152e-07 -389.18077 0 542700 -389.18077 -389.18077 -4.4815459e-09 -6.7475993e-09 5.3877283e-09 -1.2084767e-08 -389.18077 0 542800 -389.18077 -389.18077 -9.8885754e-09 -3.3937077e-09 -2.2938274e-08 -3.3337448e-09 -389.18077 0 542853 -389.18077 -389.18077 -2.4073292e-09 2.7228653e-09 -6.8251826e-09 -3.1196705e-09 -389.18077 0 Loop time of 0.94406 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.177765124 -389.180773889 -389.180773889 Force two-norm initial, final = 0.525523 1.31181e-11 Force max component initial, final = 0.45993 8.23563e-12 Final line search alpha, max atom move = 1 8.23563e-12 Iterations, force evaluations = 935 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79204 | 0.79204 | 0.79204 | 0.0 | 83.90 Neigh | 0.044372 | 0.044372 | 0.044372 | 0.0 | 4.70 Comm | 0.027373 | 0.027373 | 0.027373 | 0.0 | 2.90 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.10 Other | | 0.07922 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542853 -389.13135 -389.13135 211.76459 199.40508 30.918801 404.96989 -389.13135 0 542900 -389.13437 -389.13437 -24.404404 -32.199189 -25.001969 -16.012055 -389.13437 0 543000 -389.13459 -389.13459 -8.0270896 -11.379728 -17.314481 4.6129401 -389.13459 0 543100 -389.13459 -389.13459 0.42070335 0.25654546 0.43093113 0.57463347 -389.13459 0 543200 -389.13459 -389.13459 0.14968041 0.38088186 -0.3122018 0.38036117 -389.13459 0 543300 -389.13459 -389.13459 0.065417587 -0.25084041 0.43333609 0.013757082 -389.13459 0 543400 -389.13459 -389.13459 0.0039047919 -0.00037388438 0.022706226 -0.010617966 -389.13459 0 543500 -389.13459 -389.13459 0.0014190015 0.002202771 -6.3576133e-05 0.0021178098 -389.13459 0 543589 -389.13459 -389.13459 -3.8674472e-05 -3.3950512e-05 -7.3484192e-05 -8.5887127e-06 -389.13459 0 Loop time of 0.759675 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.131351564 -389.134593476 -389.134593476 Force two-norm initial, final = 0.561372 1.41763e-06 Force max component initial, final = 0.488559 3.49289e-07 Final line search alpha, max atom move = 1 3.49289e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63004 | 0.63004 | 0.63004 | 0.0 | 82.94 Neigh | 0.042689 | 0.042689 | 0.042689 | 0.0 | 5.62 Comm | 0.022574 | 0.022574 | 0.022574 | 0.0 | 2.97 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.09 Other | | 0.06352 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 543589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543589 -389.09623 -389.09623 209.21432 205.64151 26.113184 395.88827 -389.09623 0 543600 -389.09813 -389.09813 -48.746496 -96.126253 -30.533368 -19.579867 -389.09813 0 543700 -389.09913 -389.09913 8.0361175 6.9039572 8.3187481 8.8856471 -389.09913 0 543800 -389.09917 -389.09917 -1.0329269 -0.63632925 -1.0822058 -1.3802458 -389.09917 0 543900 -389.09917 -389.09917 -0.2058196 -0.059362899 -0.093793825 -0.46430207 -389.09917 0 544000 -389.09917 -389.09917 0.45715612 0.40822008 0.46354505 0.49970322 -389.09917 0 544100 -389.09917 -389.09917 0.14557061 0.063155224 0.17730439 0.1962522 -389.09917 0 544200 -389.09917 -389.09917 0.0017715109 0.0015712212 0.0029557601 0.00078755129 -389.09917 0 544300 -389.09917 -389.09917 1.1315293e-05 -0.00015586535 -0.00013132256 0.0003211338 -389.09917 0 544400 -389.09917 -389.09917 2.8695839e-06 3.1203111e-06 2.4383548e-06 3.0500857e-06 -389.09917 0 544500 -389.09917 -389.09917 3.8782173e-09 5.3155582e-09 7.8125983e-09 -1.4935046e-09 -389.09917 0 544508 -389.09917 -389.09917 3.463863e-08 4.0834609e-08 4.2774569e-08 2.0306711e-08 -389.09917 0 Loop time of 0.974949 on 1 procs for 919 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 = -389.096230706 -389.099172132 -389.099172132 Force two-norm initial, final = 0.551747 7.57142e-11 Force max component initial, final = 0.477833 5.16674e-11 Final line search alpha, max atom move = 1 5.16674e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82301 | 0.82301 | 0.82301 | 0.0 | 84.42 Neigh | 0.039244 | 0.039244 | 0.039244 | 0.0 | 4.03 Comm | 0.02806 | 0.02806 | 0.02806 | 0.0 | 2.88 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.10 Other | | 0.08344 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544508 -389.07305 -389.07305 187.49367 188.72451 20.922255 352.83424 -389.07305 0 544600 -389.07517 -389.07517 -1.4975621 -8.3615277 -7.4255267 11.294368 -389.07517 0 544700 -389.0752 -389.0752 1.2064376 -0.97817753 3.2253699 1.3721203 -389.0752 0 544800 -389.07521 -389.07521 0.62320224 0.62907719 1.2951231 -0.054593624 -389.07521 0 544900 -389.07521 -389.07521 1.2373995 1.0548559 0.844028 1.8133147 -389.07521 0 545000 -389.07521 -389.07521 -0.14598263 -0.085870097 -0.20140562 -0.15067219 -389.07521 0 545100 -389.07521 -389.07521 -0.0044903548 -0.0042852929 -0.0049978113 -0.0041879602 -389.07521 0 545200 -389.07521 -389.07521 -9.6550293e-05 -8.7746329e-05 -0.00010632477 -9.5579776e-05 -389.07521 0 545300 -389.07521 -389.07521 1.6567293e-07 1.3276796e-07 2.221992e-07 1.4205161e-07 -389.07521 0 545400 -389.07521 -389.07521 5.3870351e-09 -2.3078199e-09 1.3145847e-08 5.3230781e-09 -389.07521 0 545500 -389.07521 -389.07521 7.1294791e-09 9.451457e-09 5.3309582e-09 6.6060222e-09 -389.07521 0 545600 -389.07521 -389.07521 5.8917154e-09 4.9108896e-09 5.6190128e-09 7.1452438e-09 -389.07521 0 545605 -389.07521 -389.07521 -1.1560828e-09 5.8669316e-09 2.8013061e-09 -1.2136486e-08 -389.07521 0 Loop time of 1.09365 on 1 procs for 1097 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 = -389.073053808 -389.0752064 -389.0752064 Force two-norm initial, final = 0.492615 1.68693e-11 Force max component initial, final = 0.426077 1.46547e-11 Final line search alpha, max atom move = 1 1.46547e-11 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93155 | 0.93155 | 0.93155 | 0.0 | 85.18 Neigh | 0.037218 | 0.037218 | 0.037218 | 0.0 | 3.40 Comm | 0.031059 | 0.031059 | 0.031059 | 0.0 | 2.84 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.10 Other | | 0.09257 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545605 -389.06047 -389.06047 147.71106 147.40883 15.930366 279.79397 -389.06047 0 545700 -389.0616 -389.0616 -12.067824 -12.710863 -10.768678 -12.723929 -389.0616 0 545800 -389.06162 -389.06162 -2.8287515 -3.138222 -3.9598128 -1.3882198 -389.06162 0 545900 -389.06163 -389.06163 -2.888253 -2.1016503 -2.7226886 -3.8404199 -389.06163 0 546000 -389.06164 -389.06164 0.034234895 0.33656278 -0.55070291 0.31684481 -389.06164 0 546100 -389.06164 -389.06164 -0.11693744 -0.26619816 0.38262106 -0.46723521 -389.06164 0 546200 -389.06164 -389.06164 -0.0013791256 -0.0017642501 0.00075468365 -0.0031278103 -389.06164 0 546300 -389.06164 -389.06164 -0.0014277379 0.0037729663 -0.0067629156 -0.0012932643 -389.06164 0 546400 -389.06164 -389.06164 1.938667e-07 2.6432523e-06 3.3485886e-06 -5.4102408e-06 -389.06164 0 546500 -389.06164 -389.06164 3.1572646e-09 7.2575769e-09 -1.5926623e-09 3.8068793e-09 -389.06164 0 546556 -389.06164 -389.06164 -1.7665459e-10 1.0865958e-12 1.9911114e-10 -7.3016149e-10 -389.06164 0 Loop time of 0.928755 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060470543 -389.061640119 -389.061640119 Force two-norm initial, final = 0.387631 2.41558e-12 Force max component initial, final = 0.338025 8.82072e-13 Final line search alpha, max atom move = 1 8.82072e-13 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7855 | 0.7855 | 0.7855 | 0.0 | 84.58 Neigh | 0.038882 | 0.038882 | 0.038882 | 0.0 | 4.19 Comm | 0.026871 | 0.026871 | 0.026871 | 0.0 | 2.89 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.10 Other | | 0.07642 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546556 -389.05641 -389.05641 96.398115 87.816995 11.833237 189.54411 -389.05641 0 546600 -389.05672 -389.05672 -7.1245582 -7.5763259 -5.1508907 -8.6464581 -389.05672 0 546700 -389.05679 -389.05679 1.0746311 1.0734799 1.0860905 1.0643227 -389.05679 0 546800 -389.05679 -389.05679 -0.15677035 -0.056799484 -0.21996282 -0.19354876 -389.05679 0 546900 -389.05679 -389.05679 -0.006067938 0.024396668 0.070572945 -0.11317343 -389.05679 0 546906 -389.05679 -389.05679 -0.0035985239 0.014631956 0.0030737779 -0.028501305 -389.05679 0 Loop time of 0.368729 on 1 procs for 350 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056405621 -389.056794871 -389.056794871 Force two-norm initial, final = 0.254693 4.58147e-05 Force max component initial, final = 0.22907 3.44431e-05 Final line search alpha, max atom move = 1 3.44431e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30285 | 0.30285 | 0.30285 | 0.0 | 82.13 Neigh | 0.024182 | 0.024182 | 0.024182 | 0.0 | 6.56 Comm | 0.011087 | 0.011087 | 0.011087 | 0.0 | 3.01 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.09 Other | | 0.0302 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 546906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546906 -389.05933 -389.05933 38.897323 17.371013 8.4133835 90.907571 -389.05933 0 547000 -389.05938 -389.05938 -1.6272089 -2.149721 -1.3013893 -1.4305164 -389.05938 0 547100 -389.05938 -389.05938 -0.55250605 -0.86734192 -0.30972272 -0.48045351 -389.05938 0 547200 -389.05938 -389.05938 -0.42226493 -0.54988891 -0.42667123 -0.29023465 -389.05938 0 547300 -389.05938 -389.05938 -0.0334362 0.028559997 -0.33555745 0.20668886 -389.05938 0 547400 -389.05938 -389.05938 -2.5134491e-05 -3.4943056e-05 3.6830929e-05 -7.7291346e-05 -389.05938 0 547500 -389.05938 -389.05938 -3.2091527e-05 -1.6248899e-05 -4.557483e-05 -3.4450853e-05 -389.05938 0 547600 -389.05938 -389.05938 -3.375732e-08 2.9811889e-08 -5.4251472e-07 4.1143087e-07 -389.05938 0 547700 -389.05938 -389.05938 5.3758047e-09 4.0131587e-09 1.0673075e-08 1.4411799e-09 -389.05938 0 547771 -389.05938 -389.05938 -2.6636987e-09 -6.6274855e-10 2.7541168e-09 -1.0082464e-08 -389.05938 0 Loop time of 0.836405 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059331979 -389.05937649 -389.05937649 Force two-norm initial, final = 0.113264 1.53123e-11 Force max component initial, final = 0.109888 1.2187e-11 Final line search alpha, max atom move = 1 1.2187e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72854 | 0.72854 | 0.72854 | 0.0 | 87.10 Neigh | 0.010133 | 0.010133 | 0.010133 | 0.0 | 1.21 Comm | 0.023157 | 0.023157 | 0.023157 | 0.0 | 2.77 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.10 Other | | 0.07357 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547771 -389.06874 -389.06874 -18.136019 -52.71084 7.0596076 -8.7568254 -389.06874 0 547800 -389.06893 -389.06893 21.943648 27.579744 16.472217 21.778982 -389.06893 0 547900 -389.06894 -389.06894 -0.010263326 -0.65430759 0.31370883 0.30980878 -389.06894 0 548000 -389.06894 -389.06894 0.074140943 -0.062866021 0.020212927 0.26507592 -389.06894 0 548100 -389.06894 -389.06894 0.014865218 0.074657248 0.031200721 -0.061262317 -389.06894 0 548200 -389.06894 -389.06894 0.015587707 0.015847369 0.016719467 0.014196285 -389.06894 0 548273 -389.06894 -389.06894 0.00089867935 0.00088037893 0.00091453438 0.00090112475 -389.06894 0 Loop time of 0.476637 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068744302 -389.06893543 -389.06893543 Force two-norm initial, final = 0.0773494 1.95781e-06 Force max component initial, final = 0.06372 1.10541e-06 Final line search alpha, max atom move = 1 1.10541e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41799 | 0.41799 | 0.41799 | 0.0 | 87.70 Neigh | 0.0036802 | 0.0036802 | 0.0036802 | 0.0 | 0.77 Comm | 0.013063 | 0.013063 | 0.013063 | 0.0 | 2.74 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.09 Other | | 0.04136 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548273 -389.0851 -389.0851 -71.222493 -115.71125 6.6437467 -104.59998 -389.0851 0 548300 -389.08576 -389.08576 11.823257 43.919334 -30.37027 21.920705 -389.08576 0 548400 -389.08584 -389.08584 -1.0399937 -3.0004895 1.8225237 -1.9420152 -389.08584 0 548500 -389.08584 -389.08584 -0.41206701 -0.67478308 -0.66573793 0.10431998 -389.08584 0 548600 -389.08584 -389.08584 -0.65881382 -0.53159818 -0.49670644 -0.94813685 -389.08584 0 548700 -389.08584 -389.08584 -0.01939295 -0.020045431 -0.022091171 -0.016042249 -389.08584 0 548800 -389.08584 -389.08584 -0.005298848 -0.0044742898 -0.0053036501 -0.0061186039 -389.08584 0 548877 -389.08584 -389.08584 0.0012687835 0.001967491 0.001144217 0.00069464249 -389.08584 0 Loop time of 0.57749 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 = -389.085100508 -389.085837463 -389.085837463 Force two-norm initial, final = 0.201618 2.88007e-06 Force max component initial, final = 0.139868 2.37811e-06 Final line search alpha, max atom move = 1 2.37811e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49384 | 0.49384 | 0.49384 | 0.0 | 85.52 Neigh | 0.016933 | 0.016933 | 0.016933 | 0.0 | 2.93 Comm | 0.016414 | 0.016414 | 0.016414 | 0.0 | 2.84 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.10 Other | | 0.04961 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 548877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548877 -389.10932 -389.10932 -117.2922 -166.04603 5.6117358 -191.4423 -389.10932 0 548900 -389.11058 -389.11058 -5.7165014 -0.094962181 -11.55478 -5.4997624 -389.11058 0 549000 -389.11081 -389.11081 2.0104115 0.10142906 3.6303731 2.2994324 -389.11081 0 549100 -389.11081 -389.11081 1.4218298 2.5944843 1.9401506 -0.26914539 -389.11081 0 549200 -389.11081 -389.11081 0.88469727 -0.19257629 1.0449214 1.8017467 -389.11081 0 549300 -389.11081 -389.11081 0.017553972 0.037824394 -0.026672404 0.041509925 -389.11081 0 549400 -389.11081 -389.11081 0.056096421 0.030562831 0.079579058 0.058147373 -389.11081 0 549500 -389.11081 -389.11081 0.00098008045 0.00046323124 0.0017067278 0.00077028234 -389.11081 0 549600 -389.11081 -389.11081 0.00012626475 0.00015512739 0.00010614273 0.00011752412 -389.11081 0 549700 -389.11081 -389.11081 -2.3061598e-08 -4.2280175e-07 4.3957617e-07 -8.5959215e-08 -389.11081 0 549784 -389.11081 -389.11081 6.0719847e-09 6.2012721e-09 9.1120651e-09 2.9026167e-09 -389.11081 0 Loop time of 0.849279 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.109319534 -389.110809069 -389.110809069 Force two-norm initial, final = 0.321153 1.48456e-11 Force max component initial, final = 0.231363 1.10071e-11 Final line search alpha, max atom move = 1 1.10071e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73266 | 0.73266 | 0.73266 | 0.0 | 86.27 Neigh | 0.017844 | 0.017844 | 0.017844 | 0.0 | 2.10 Comm | 0.024092 | 0.024092 | 0.024092 | 0.0 | 2.84 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.03 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.10 Other | | 0.07357 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 549784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549784 -389.14204 -389.14204 -152.12547 -197.32978 3.0865971 -262.13322 -389.14204 0 549800 -389.14382 -389.14382 -6.8028148 -12.306033 -9.3664636 1.2640526 -389.14382 0 549900 -389.14423 -389.14423 -4.6435258 -3.8753529 -5.8388 -4.2164246 -389.14423 0 550000 -389.14423 -389.14423 -0.70153094 -0.58540782 -0.93271736 -0.58646764 -389.14423 0 550100 -389.14423 -389.14423 -0.69074582 -0.98573097 -0.44994969 -0.63655681 -389.14423 0 550200 -389.14423 -389.14423 0.032429562 0.036973784 0.029528664 0.030786237 -389.14423 0 550300 -389.14423 -389.14423 8.5204156e-05 9.658626e-05 0.00022304123 -6.401502e-05 -389.14423 0 550400 -389.14423 -389.14423 0.0002891669 0.00035623598 0.00021108448 0.00030018025 -389.14423 0 550500 -389.14423 -389.14423 5.4252342e-07 5.5156506e-07 6.4714476e-07 4.2886043e-07 -389.14423 0 550600 -389.14423 -389.14423 2.5131993e-09 -4.5103303e-09 3.8602349e-09 8.1896933e-09 -389.14423 0 550635 -389.14423 -389.14423 8.1693196e-09 4.846862e-09 7.9355965e-09 1.17255e-08 -389.14423 0 Loop time of 0.843214 on 1 procs for 851 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 = -389.142043231 -389.144231095 -389.144231095 Force two-norm initial, final = 0.412949 2.64035e-11 Force max component initial, final = 0.316701 1.41663e-11 Final line search alpha, max atom move = 1 1.41663e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71951 | 0.71951 | 0.71951 | 0.0 | 85.33 Neigh | 0.025602 | 0.025602 | 0.025602 | 0.0 | 3.04 Comm | 0.024072 | 0.024072 | 0.024072 | 0.0 | 2.85 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.10 Other | | 0.07302 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 550635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550635 -389.1828 -389.1828 -173.151 -206.62706 -0.92425554 -311.9017 -389.1828 0 550700 -389.1853 -389.1853 13.861631 -22.30415 32.816853 31.072188 -389.1853 0 550800 -389.1854 -389.1854 3.2699395 3.1120466 1.7849759 4.9127959 -389.1854 0 550900 -389.1854 -389.1854 0.99090171 0.68520265 1.1334729 1.1540295 -389.1854 0 551000 -389.1854 -389.1854 -0.057860877 0.89705679 -0.18544948 -0.88518994 -389.1854 0 551100 -389.1854 -389.1854 -0.005354207 1.7630225e-06 -0.00023243548 -0.015831949 -389.1854 0 551200 -389.1854 -389.1854 -0.00029218584 0.00064834734 -0.00082127975 -0.00070362511 -389.1854 0 551300 -389.1854 -389.1854 -2.2811329e-05 -0.00028591397 -8.3428943e-05 0.00030090893 -389.1854 0 551400 -389.1854 -389.1854 5.900147e-07 2.2285341e-05 2.513722e-06 -2.3029019e-05 -389.1854 0 551500 -389.1854 -389.1854 8.4873686e-09 9.7847604e-09 6.4753223e-09 9.202023e-09 -389.1854 0 551587 -389.1854 -389.1854 2.0055539e-09 1.0137131e-09 2.5108849e-09 2.4920636e-09 -389.1854 0 Loop time of 0.92944 on 1 procs for 952 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 = -389.182800218 -389.185399761 -389.185399761 Force two-norm initial, final = 0.469274 4.55838e-12 Force max component initial, final = 0.376694 3.0307e-12 Final line search alpha, max atom move = 1 3.0307e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79371 | 0.79371 | 0.79371 | 0.0 | 85.40 Neigh | 0.028662 | 0.028662 | 0.028662 | 0.0 | 3.08 Comm | 0.026479 | 0.026479 | 0.026479 | 0.0 | 2.85 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.11 Other | | 0.07944 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 62 Dangerous builds = 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 : 551587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551587 -389.22943 -389.22943 -179.09071 -194.69105 -5.2205554 -337.36053 -389.22943 0 551600 -389.23143 -389.23143 155.20736 135.12253 227.99169 102.50787 -389.23143 0 551700 -389.23202 -389.23202 1.7685253 1.6187787 1.8411119 1.8456853 -389.23202 0 551800 -389.23203 -389.23203 0.52450302 0.92066363 0.21326989 0.43957554 -389.23203 0 551900 -389.23203 -389.23203 -0.026016034 -0.29660992 0.27228811 -0.05372629 -389.23203 0 552000 -389.23203 -389.23203 0.053906048 0.0484574 0.063953034 0.049307711 -389.23203 0 552100 -389.23203 -389.23203 0.061242078 0.038676042 0.072358787 0.072691404 -389.23203 0 552200 -389.23203 -389.23203 0.062515539 0.064081283 0.063587064 0.05987827 -389.23203 0 552300 -389.23203 -389.23203 7.1364329e-05 0.0020755662 -0.0049002294 0.0030387562 -389.23203 0 552340 -389.23203 -389.23203 0.010769076 0.011026091 0.0093236382 0.0119575 -389.23203 0 Loop time of 0.748993 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22942533 -389.232028857 -389.232028857 Force two-norm initial, final = 0.487385 2.90856e-05 Force max component initial, final = 0.407283 1.44365e-05 Final line search alpha, max atom move = 1 1.44365e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63272 | 0.63272 | 0.63272 | 0.0 | 84.48 Neigh | 0.029843 | 0.029843 | 0.029843 | 0.0 | 3.98 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 2.89 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.03 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.09 Other | | 0.06393 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 552340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552340 -389.27798 -389.27798 -169.68518 -165.75799 -7.3768153 -335.92073 -389.27798 0 552400 -389.28014 -389.28014 -0.37407272 -5.6294688 5.6882145 -1.1809638 -389.28014 0 552500 -389.2802 -389.2802 0.27705025 0.56916049 0.70893633 -0.44694607 -389.2802 0 552600 -389.2802 -389.2802 0.049119634 -0.0030083928 -0.0025353509 0.15290265 -389.2802 0 552700 -389.2802 -389.2802 -0.20333293 0.7142307 -0.37059997 -0.95362952 -389.2802 0 552800 -389.2802 -389.2802 -0.21847658 -0.10027094 -0.29960183 -0.25555698 -389.2802 0 552866 -389.2802 -389.2802 -0.027192629 -0.019331065 -0.064836926 0.0025901033 -389.2802 0 Loop time of 0.525751 on 1 procs for 526 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277981984 -389.280203543 -389.280203543 Force two-norm initial, final = 0.467557 8.42272e-05 Force max component initial, final = 0.405391 7.82068e-05 Final line search alpha, max atom move = 1 7.82068e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44265 | 0.44265 | 0.44265 | 0.0 | 84.19 Neigh | 0.022527 | 0.022527 | 0.022527 | 0.0 | 4.28 Comm | 0.015438 | 0.015438 | 0.015438 | 0.0 | 2.94 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.09 Other | | 0.04455 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 552866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552866 -389.32326 -389.32326 -148.16859 -128.09571 -6.5675632 -309.84248 -389.32326 0 552900 -389.32473 -389.32473 -2.2650795 -15.954433 74.183784 -65.02459 -389.32473 0 553000 -389.32487 -389.32487 0.84669301 5.8979583 -0.60283173 -2.7550475 -389.32487 0 553100 -389.32487 -389.32487 -0.049507738 -0.042962414 -0.045045982 -0.060514818 -389.32487 0 553200 -389.32487 -389.32487 -0.008642875 0.0040945888 -0.0012571155 -0.028766098 -389.32487 0 553300 -389.32487 -389.32487 0.0065737864 0.0076304089 0.0062049997 0.0058859504 -389.32487 0 553400 -389.32487 -389.32487 -0.0011994577 -0.0011009266 -0.001350044 -0.0011474027 -389.32487 0 553500 -389.32487 -389.32487 2.9014024e-07 -9.9729732e-07 7.871586e-07 1.0805594e-06 -389.32487 0 553504 -389.32487 -389.32487 1.0780604e-06 1.6848817e-05 -7.3921641e-06 -6.2224717e-06 -389.32487 0 Loop time of 0.642611 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 = -389.323261419 -389.324870458 -389.324870458 Force two-norm initial, final = 0.416891 2.35858e-08 Force max component initial, final = 0.373791 2.0321e-08 Final line search alpha, max atom move = 1 2.0321e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53008 | 0.53008 | 0.53008 | 0.0 | 82.49 Neigh | 0.038301 | 0.038301 | 0.038301 | 0.0 | 5.96 Comm | 0.01991 | 0.01991 | 0.01991 | 0.0 | 3.10 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.09 Other | | 0.05359 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 82 Dangerous builds = 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 : 553504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553504 -389.35969 -389.35969 -119.00087 -91.208388 -2.4912813 -263.30294 -389.35969 0 553600 -389.36063 -389.36063 2.8236845 2.134011 6.2758007 0.061241907 -389.36063 0 553700 -389.36065 -389.36065 0.0050098129 -0.44743295 0.31148379 0.15097859 -389.36065 0 553800 -389.36065 -389.36065 0.12862345 -0.41393383 0.48241373 0.31739046 -389.36065 0 553900 -389.36065 -389.36065 0.0050003997 -0.0057437938 -0.0059946012 0.026739594 -389.36065 0 554000 -389.36065 -389.36065 0.052531425 0.0042522492 0.041685479 0.11165655 -389.36065 0 554100 -389.36065 -389.36065 0.016009077 0.019731024 0.0079499616 0.020346246 -389.36065 0 554200 -389.36065 -389.36065 0.0018486414 0.0034476667 0.0016434859 0.0004547715 -389.36065 0 554300 -389.36065 -389.36065 2.6794804e-07 4.2955921e-07 -1.2562124e-06 1.6304973e-06 -389.36065 0 554400 -389.36065 -389.36065 -2.5104394e-08 -9.2465651e-08 -2.3345686e-07 2.5060933e-07 -389.36065 0 554482 -389.36065 -389.36065 9.3529857e-08 8.2662095e-08 9.6006329e-08 1.0192115e-07 -389.36065 0 Loop time of 0.915111 on 1 procs for 978 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 = -389.359694213 -389.360647561 -389.360647561 Force two-norm initial, final = 0.344272 1.96522e-10 Force max component initial, final = 0.317556 1.22934e-10 Final line search alpha, max atom move = 1 1.22934e-10 Iterations, force evaluations = 978 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77918 | 0.77918 | 0.77918 | 0.0 | 85.15 Neigh | 0.031396 | 0.031396 | 0.031396 | 0.0 | 3.43 Comm | 0.026398 | 0.026398 | 0.026398 | 0.0 | 2.88 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.10 Other | | 0.07709 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 554482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554482 -389.38229 -389.38229 -85.175271 -59.565102 4.4947306 -200.45544 -389.38229 0 554500 -389.38261 -389.38261 -2.5579901 -4.9830103 -5.2966331 2.6056732 -389.38261 0 554600 -389.3827 -389.3827 0.80637693 -1.7266588 2.1744635 1.9713261 -389.3827 0 554700 -389.3827 -389.3827 1.0462744 1.5603075 0.72131605 0.85719953 -389.3827 0 554800 -389.3827 -389.3827 0.78107693 0.83920925 1.1478307 0.35619086 -389.3827 0 554900 -389.3827 -389.3827 1.0391145 2.5854548 0.1596024 0.37228643 -389.3827 0 555000 -389.3827 -389.3827 0.020287214 0.023869216 0.018150463 0.018841964 -389.3827 0 555100 -389.3827 -389.3827 0.00014211217 0.00023467975 4.5928688e-05 0.00014572808 -389.3827 0 555200 -389.3827 -389.3827 -1.9147845e-05 -1.9048271e-05 -1.9662448e-05 -1.8732816e-05 -389.3827 0 555300 -389.3827 -389.3827 -8.4816966e-09 -4.935381e-09 -1.2904767e-08 -7.604942e-09 -389.3827 0 555400 -389.3827 -389.3827 -9.7671711e-09 -5.6670893e-09 -1.3743143e-08 -9.891281e-09 -389.3827 0 555455 -389.3827 -389.3827 4.0213064e-10 8.2444917e-10 2.0976456e-10 1.7217818e-10 -389.3827 0 Loop time of 0.911883 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38229317 -389.382703406 -389.382703406 Force two-norm initial, final = 0.255904 2.46487e-12 Force max component initial, final = 0.241705 9.93933e-13 Final line search alpha, max atom move = 1 9.93933e-13 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78408 | 0.78408 | 0.78408 | 0.0 | 85.98 Neigh | 0.02226 | 0.02226 | 0.02226 | 0.0 | 2.44 Comm | 0.02645 | 0.02645 | 0.02645 | 0.0 | 2.90 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.10 Other | | 0.07799 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 555455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555455 -389.38748 -389.38748 -48.002701 -34.11343 14.641138 -124.53581 -389.38748 0 555500 -389.38756 -389.38756 1.5423896 2.3713732 1.5544589 0.7013367 -389.38756 0 555600 -389.38757 -389.38757 -0.54480284 -0.78993836 -0.95931579 0.11484562 -389.38757 0 555700 -389.38757 -389.38757 -0.14450276 0.26653261 -0.45017027 -0.24987062 -389.38757 0 555800 -389.38757 -389.38757 -0.32544672 -0.12231301 -0.79246467 -0.061562477 -389.38757 0 555900 -389.38757 -389.38757 -0.002696891 -0.025698838 -0.024066815 0.04167498 -389.38757 0 556000 -389.38757 -389.38757 -0.00018948564 -0.00014684775 -0.00022208754 -0.00019952161 -389.38757 0 556100 -389.38757 -389.38757 -6.4436776e-07 1.3793656e-07 -1.3176557e-06 -7.5338418e-07 -389.38757 0 556200 -389.38757 -389.38757 -5.0711979e-09 -3.0437965e-08 2.2429232e-08 -7.2048603e-09 -389.38757 0 556300 -389.38757 -389.38757 9.904608e-10 2.059224e-09 -2.2242846e-09 3.136443e-09 -389.38757 0 556367 -389.38757 -389.38757 1.6049177e-09 1.6150988e-09 1.6308228e-09 1.5688315e-09 -389.38757 0 Loop time of 0.89247 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387478803 -389.38757222 -389.38757222 Force two-norm initial, final = 0.157309 3.81571e-12 Force max component initial, final = 0.15014 1.96583e-12 Final line search alpha, max atom move = 1 1.96583e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77451 | 0.77451 | 0.77451 | 0.0 | 86.78 Neigh | 0.011453 | 0.011453 | 0.011453 | 0.0 | 1.28 Comm | 0.025199 | 0.025199 | 0.025199 | 0.0 | 2.82 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.10 Other | | 0.08022 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 556367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556367 -389.37352 -389.37352 -6.0744066 -10.572868 27.521825 -35.172176 -389.37352 0 556400 -389.3736 -389.3736 0.55098782 0.4242342 0.79295741 0.43577185 -389.3736 0 556500 -389.3736 -389.3736 0.090901033 0.099991014 0.058391356 0.11432073 -389.3736 0 556600 -389.3736 -389.3736 0.0036164322 0.0065165874 0.004003585 0.00032912421 -389.3736 0 556700 -389.3736 -389.3736 -1.8721988e-05 -2.1891843e-05 -1.4880617e-05 -1.9393503e-05 -389.3736 0 556800 -389.3736 -389.3736 -8.5594915e-08 -7.3742958e-08 -9.7653865e-08 -8.5387921e-08 -389.3736 0 556900 -389.3736 -389.3736 7.014234e-09 6.0758929e-09 9.140192e-09 5.8266172e-09 -389.3736 0 557000 -389.3736 -389.3736 -4.4176355e-09 -6.3928963e-09 7.0722779e-10 -7.567238e-09 -389.3736 0 557082 -389.3736 -389.3736 3.6414121e-09 -2.9818115e-09 7.8668095e-09 6.0392382e-09 -389.3736 0 Loop time of 0.67334 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 = -389.373517848 -389.373603272 -389.373603272 Force two-norm initial, final = 0.0656988 1.34102e-11 Force max component initial, final = 0.0424001 9.48285e-12 Final line search alpha, max atom move = 1 9.48285e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59201 | 0.59201 | 0.59201 | 0.0 | 87.92 Neigh | 0.0024481 | 0.0024481 | 0.0024481 | 0.0 | 0.36 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 2.75 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.10 Other | | 0.05956 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 557082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557082 -389.34074 -389.34074 41.885286 20.007329 41.471838 64.17669 -389.34074 0 557100 -389.34117 -389.34117 12.517303 -1.7867672 24.196464 15.142212 -389.34117 0 557200 -389.34119 -389.34119 1.5911675 -0.66939739 2.283344 3.159556 -389.34119 0 557300 -389.3412 -389.3412 1.0113444 1.8096048 -0.41855277 1.6429813 -389.3412 0 557400 -389.3412 -389.3412 0.8639197 0.81328843 1.5813093 0.1971614 -389.3412 0 557500 -389.3412 -389.3412 -0.00036562177 0.0051110328 -0.0044292012 -0.0017786969 -389.3412 0 557552 -389.3412 -389.3412 -0.0010897411 -0.0019804981 -0.0013142361 2.5510984e-05 -389.3412 0 Loop time of 0.424436 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 = -389.340741689 -389.34119922 -389.34119922 Force two-norm initial, final = 0.119779 1.13173e-05 Force max component initial, final = 0.077365 2.38782e-06 Final line search alpha, max atom move = 1 2.38782e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36701 | 0.36701 | 0.36701 | 0.0 | 86.47 Neigh | 0.0085151 | 0.0085151 | 0.0085151 | 0.0 | 2.01 Comm | 0.01205 | 0.01205 | 0.01205 | 0.0 | 2.84 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.10 Other | | 0.03634 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 557552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557552 -389.2919 -389.2919 93.45459 58.517548 54.448584 167.39764 -389.2919 0 557600 -389.29307 -389.29307 2.7243043 2.1185731 2.6434795 3.4108604 -389.29307 0 557700 -389.29314 -389.29314 -0.29016798 0.017098008 -0.81465724 -0.072944703 -389.29314 0 557800 -389.29314 -389.29314 -0.42761831 -0.38316772 -0.69740705 -0.20228017 -389.29314 0 557900 -389.29314 -389.29314 -0.19078295 -0.27916891 -0.25501275 -0.038167175 -389.29314 0 558000 -389.29314 -389.29314 0.013771927 0.024376756 0.01040082 0.0065382061 -389.29314 0 558100 -389.29314 -389.29314 0.01922281 0.027454314 0.011377352 0.018836765 -389.29314 0 558180 -389.29314 -389.29314 0.0010963289 -0.0014162901 0.0020715141 0.0026337626 -389.29314 0 Loop time of 0.621454 on 1 procs for 628 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 = -389.291897965 -389.293136193 -389.293136193 Force two-norm initial, final = 0.248698 4.48157e-06 Force max component initial, final = 0.201816 3.17521e-06 Final line search alpha, max atom move = 1 3.17521e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52081 | 0.52081 | 0.52081 | 0.0 | 83.81 Neigh | 0.028515 | 0.028515 | 0.028515 | 0.0 | 4.59 Comm | 0.018387 | 0.018387 | 0.018387 | 0.0 | 2.96 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.09 Other | | 0.05305 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558180 -389.23211 -389.23211 144.33735 101.84591 64.164901 267.00124 -389.23211 0 558200 -389.23416 -389.23416 -4.4502294 -2.7619635 -7.5028979 -3.0858267 -389.23416 0 558300 -389.23448 -389.23448 -1.1679742 -1.5313387 -2.9153997 0.94281595 -389.23448 0 558400 -389.23449 -389.23449 -0.44298326 0.094265011 -0.55032588 -0.87288891 -389.23449 0 558500 -389.23449 -389.23449 -0.15418631 -0.07982903 -0.17503093 -0.20769898 -389.23449 0 558600 -389.23449 -389.23449 0.026025815 -0.15494804 0.27485375 -0.041828266 -389.23449 0 558700 -389.23449 -389.23449 0.0029706348 0.0029843933 0.02606281 -0.020135299 -389.23449 0 558800 -389.23449 -389.23449 0.0089621393 0.0046801375 0.0033826083 0.018823672 -389.23449 0 558900 -389.23449 -389.23449 0.0043673522 0.011069693 0.052581762 -0.050549399 -389.23449 0 559000 -389.23449 -389.23449 -1.4168184e-05 -0.0001462055 -0.00013576796 0.00023946891 -389.23449 0 559100 -389.23449 -389.23449 -1.4961331e-06 -1.6851852e-06 -1.6110139e-06 -1.1922001e-06 -389.23449 0 559147 -389.23449 -389.23449 -6.2029129e-06 -5.3053198e-06 -6.1053714e-06 -7.1980476e-06 -389.23449 0 Loop time of 0.946386 on 1 procs for 967 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.232109586 -389.234490417 -389.234490417 Force two-norm initial, final = 0.37998 1.31427e-08 Force max component initial, final = 0.321963 8.67932e-09 Final line search alpha, max atom move = 1 8.67932e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80577 | 0.80577 | 0.80577 | 0.0 | 85.14 Neigh | 0.030154 | 0.030154 | 0.030154 | 0.0 | 3.19 Comm | 0.027391 | 0.027391 | 0.027391 | 0.0 | 2.89 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.11 Other | | 0.08187 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 74 Dangerous builds = 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 : 559147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559147 -389.16829 -389.16829 191.40965 149.47432 69.170801 355.58384 -389.16829 0 559200 -389.17181 -389.17181 -35.539755 -48.976361 -46.482961 -11.159943 -389.17181 0 559300 -389.17203 -389.17203 3.8355638 7.7148645 2.6713653 1.1204615 -389.17203 0 559400 -389.17203 -389.17203 0.54628015 1.007605 0.55781965 0.073415768 -389.17203 0 559500 -389.17203 -389.17203 2.1350721 3.0697351 0.8359921 2.4994891 -389.17203 0 559600 -389.17203 -389.17203 -0.10497877 -0.19239739 -0.0082393004 -0.11429963 -389.17203 0 559700 -389.17203 -389.17203 -0.0057210023 -0.0064050841 -0.00085471505 -0.0099032077 -389.17203 0 559800 -389.17203 -389.17203 -7.5111629e-06 3.2087359e-05 -2.3803208e-05 -3.081764e-05 -389.17203 0 559900 -389.17203 -389.17203 -2.4699195e-07 -6.858647e-07 -8.8658798e-07 8.3147684e-07 -389.17203 0 560000 -389.17203 -389.17203 -1.1271584e-08 -1.2721219e-08 -6.272962e-09 -1.4820571e-08 -389.17203 0 560064 -389.17203 -389.17203 -1.5793128e-09 -9.5295476e-10 -2.8977672e-09 -8.8721628e-10 -389.17203 0 Loop time of 0.880924 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 = -389.168291835 -389.172034456 -389.172034456 Force two-norm initial, final = 0.500331 6.09886e-12 Force max component initial, final = 0.428916 3.4971e-12 Final line search alpha, max atom move = 1 3.4971e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75029 | 0.75029 | 0.75029 | 0.0 | 85.17 Neigh | 0.030391 | 0.030391 | 0.030391 | 0.0 | 3.45 Comm | 0.025184 | 0.025184 | 0.025184 | 0.0 | 2.86 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.10 Other | | 0.07402 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560064 -389.13719 -389.13719 173.27543 61.914359 121.42434 336.48759 -389.13719 0 560100 -389.13888 -389.13888 -31.186184 -25.344102 -33.487133 -34.727319 -389.13888 0 560200 -389.13912 -389.13912 0.65873905 -2.5162152 3.8642894 0.62814292 -389.13912 0 560300 -389.13913 -389.13913 0.064565327 0.30514271 -0.15964267 0.048195946 -389.13913 0 560400 -389.13913 -389.13913 0.054749386 0.098478875 0.02568105 0.040088232 -389.13913 0 560500 -389.13913 -389.13913 0.00097776481 0.0026045488 0.00041409 -8.5344353e-05 -389.13913 0 560548 -389.13913 -389.13913 -0.00016678431 -0.00043382955 0.00033466279 -0.00040118617 -389.13913 0 Loop time of 0.495572 on 1 procs for 484 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 = -389.137191963 -389.139134824 -389.139134824 Force two-norm initial, final = 0.44869 1.00765e-06 Force max component initial, final = 0.406062 5.23802e-07 Final line search alpha, max atom move = 1 5.23802e-07 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39998 | 0.39998 | 0.39998 | 0.0 | 80.71 Neigh | 0.040096 | 0.040096 | 0.040096 | 0.0 | 8.09 Comm | 0.015332 | 0.015332 | 0.015332 | 0.0 | 3.09 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.09 Other | | 0.0396 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560548 -389.07638 -389.07638 257.66581 224.69833 83.267949 465.03116 -389.07638 0 560600 -389.08216 -389.08216 -4.9236132 -8.0064972 -1.8794019 -4.8849404 -389.08216 0 560700 -389.08257 -389.08257 0.96612628 2.1018288 1.1201203 -0.32357027 -389.08257 0 560800 -389.08257 -389.08257 0.70693369 -0.26645569 1.1775641 1.2096927 -389.08257 0 560900 -389.08257 -389.08257 0.2318399 0.49159434 2.8520619 -2.6481365 -389.08257 0 561000 -389.08257 -389.08257 -0.0033688489 -0.00081596432 -0.00038194658 -0.0089086358 -389.08257 0 561100 -389.08257 -389.08257 0.0006222884 0.00023274727 0.0015999251 3.4192846e-05 -389.08257 0 561200 -389.08257 -389.08257 4.1268972e-06 -2.030387e-05 4.4619662e-05 -1.19351e-05 -389.08257 0 561252 -389.08257 -389.08257 1.3029868e-07 -7.8798785e-06 2.4724383e-06 5.7983363e-06 -389.08257 0 Loop time of 0.704106 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.076378874 -389.082573463 -389.082573463 Force two-norm initial, final = 0.659868 1.22553e-08 Force max component initial, final = 0.5614 9.51866e-09 Final line search alpha, max atom move = 1 9.51866e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60032 | 0.60032 | 0.60032 | 0.0 | 85.26 Neigh | 0.022567 | 0.022567 | 0.022567 | 0.0 | 3.20 Comm | 0.020133 | 0.020133 | 0.020133 | 0.0 | 2.86 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.10 Other | | 0.06024 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 561252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561252 -389.03175 -389.03175 281.19465 269.01979 75.142007 499.42216 -389.03175 0 561300 -389.03827 -389.03827 -49.259466 -67.219727 -27.880477 -52.678194 -389.03827 0 561400 -389.03865 -389.03865 4.1784201 3.5104102 4.6760672 4.3487829 -389.03865 0 561500 -389.03866 -389.03866 1.330602 2.406887 0.046551161 1.5383678 -389.03866 0 561600 -389.03866 -389.03866 1.8559145 2.0830239 1.0831834 2.4015363 -389.03866 0 561700 -389.03866 -389.03866 0.083387432 0.015195648 0.12125197 0.11371467 -389.03866 0 561800 -389.03866 -389.03866 -0.0056472391 -0.070331 0.0030162388 0.050373044 -389.03866 0 561900 -389.03866 -389.03866 -0.019074236 0.015338697 -0.038476776 -0.034084628 -389.03866 0 561914 -389.03866 -389.03866 -0.0027313575 -0.016871048 0.0017143445 0.0069626309 -389.03866 0 Loop time of 0.659398 on 1 procs for 662 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 = -389.031747089 -389.038659425 -389.038659425 Force two-norm initial, final = 0.716509 3.38214e-05 Force max component initial, final = 0.603314 2.03933e-05 Final line search alpha, max atom move = 1 2.03933e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54138 | 0.54138 | 0.54138 | 0.0 | 82.10 Neigh | 0.043964 | 0.043964 | 0.043964 | 0.0 | 6.67 Comm | 0.020114 | 0.020114 | 0.020114 | 0.0 | 3.05 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.05321 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 101 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 : 561914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561914 -389.00359 -389.00359 282.86516 293.27791 61.788773 493.52881 -389.00359 0 562000 -389.00991 -389.00991 2.9708787 5.7694417 4.4820046 -1.3388101 -389.00991 0 562100 -389.01005 -389.01005 -3.7387154 4.4322675 -8.485075 -7.1633388 -389.01005 0 562200 -389.01005 -389.01005 0.47007383 0.49289648 0.46875533 0.44856969 -389.01005 0 562300 -389.01005 -389.01005 -0.10993962 -0.11988472 -0.10592867 -0.10400547 -389.01005 0 562400 -389.01005 -389.01005 5.0553246e-05 0.00055408724 -0.00018907726 -0.00021335025 -389.01005 0 562500 -389.01005 -389.01005 5.3263494e-06 6.3944107e-06 6.2802783e-06 3.3043593e-06 -389.01005 0 562600 -389.01005 -389.01005 8.4705601e-09 1.5344293e-08 -9.1674781e-08 1.0174217e-07 -389.01005 0 562700 -389.01005 -389.01005 -8.0102589e-09 -1.0556919e-08 -7.1081122e-09 -6.365745e-09 -389.01005 0 562713 -389.01005 -389.01005 -3.0038266e-09 -1.0544309e-08 -4.9538809e-09 6.4867098e-09 -389.01005 0 Loop time of 0.806784 on 1 procs for 799 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 = -389.003585661 -389.010050358 -389.010050358 Force two-norm initial, final = 0.718875 1.79103e-11 Force max component initial, final = 0.596639 1.27546e-11 Final line search alpha, max atom move = 1 1.27546e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67227 | 0.67227 | 0.67227 | 0.0 | 83.33 Neigh | 0.041223 | 0.041223 | 0.041223 | 0.0 | 5.11 Comm | 0.024258 | 0.024258 | 0.024258 | 0.0 | 3.01 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.10 Other | | 0.06804 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 92 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 : 562713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562713 -388.99054 -388.99054 259.76557 288.71397 45.494386 445.08835 -388.99054 0 562800 -388.99539 -388.99539 1.5856664 5.2960876 -2.9332123 2.394124 -388.99539 0 562900 -388.99548 -388.99548 -0.28988601 -0.72011311 -0.95002257 0.80047763 -388.99548 0 563000 -388.99548 -388.99548 -0.67382387 -0.49515403 -0.64909894 -0.87721864 -388.99548 0 563100 -388.99548 -388.99548 0.083023263 0.069405384 0.15229857 0.027365833 -388.99548 0 563200 -388.99548 -388.99548 -2.0365534e-05 8.722442e-05 -0.00023902735 9.0706325e-05 -388.99548 0 563214 -388.99548 -388.99548 5.1181145e-05 3.2646316e-05 5.2433646e-05 6.8463475e-05 -388.99548 0 Loop time of 0.481859 on 1 procs for 501 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 = -388.99054476 -388.995476176 -388.995476176 Force two-norm initial, final = 0.660022 1.22123e-07 Force max component initial, final = 0.538484 8.28273e-08 Final line search alpha, max atom move = 1 8.28273e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40576 | 0.40576 | 0.40576 | 0.0 | 84.21 Neigh | 0.021366 | 0.021366 | 0.021366 | 0.0 | 4.43 Comm | 0.014308 | 0.014308 | 0.014308 | 0.0 | 2.97 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.10 Other | | 0.03987 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 563214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563214 -388.98793 -388.98793 214.10333 253.27717 28.604276 360.42856 -388.98793 0 563300 -388.99086 -388.99086 -23.786587 -38.3566 -36.512422 3.5092598 -388.99086 0 563400 -388.99091 -388.99091 -1.8672282 -2.5737962 -2.4814345 -0.54645398 -388.99091 0 563500 -388.99091 -388.99091 -1.3955229 -2.1901551 -0.97271841 -1.0236952 -388.99091 0 563600 -388.99091 -388.99091 -2.733502 -1.6651076 -4.8253698 -1.7100287 -388.99091 0 563700 -388.99091 -388.99091 -0.144283 -0.056009829 0.066975233 -0.44381441 -388.99091 0 563800 -388.99091 -388.99091 -0.00077728759 0.001435098 -0.0021875517 -0.0015794091 -388.99091 0 563900 -388.99091 -388.99091 -0.00019575697 6.7461779e-05 -0.0001596364 -0.00049509629 -388.99091 0 564000 -388.99091 -388.99091 -9.4883292e-07 -7.0797359e-07 -1.0394338e-06 -1.0990914e-06 -388.99091 0 564100 -388.99091 -388.99091 -2.9153905e-09 -3.3408681e-09 -2.5831813e-09 -2.8221222e-09 -388.99091 0 564104 -388.99091 -388.99091 -3.3940199e-09 -2.0363589e-09 -5.4146371e-09 -2.7310637e-09 -388.99091 0 Loop time of 0.884792 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98793116 -388.99091411 -388.99091411 Force two-norm initial, final = 0.545377 8.21844e-12 Force max component initial, final = 0.436354 6.56003e-12 Final line search alpha, max atom move = 1 6.56003e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75181 | 0.75181 | 0.75181 | 0.0 | 84.97 Neigh | 0.031034 | 0.031034 | 0.031034 | 0.0 | 3.51 Comm | 0.025271 | 0.025271 | 0.025271 | 0.0 | 2.86 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.10 Other | | 0.07564 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 564104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564104 -388.99033 -388.99033 153.41238 193.16189 12.838644 254.23661 -388.99033 0 564200 -388.99168 -388.99168 -16.26642 -24.08435 -19.088104 -5.6268071 -388.99168 0 564300 -388.99168 -388.99168 -0.46023964 -0.46518723 -0.81939677 -0.096134917 -388.99168 0 564400 -388.99168 -388.99168 -0.0010945343 -0.0023450659 0.00070405479 -0.0016425919 -388.99168 0 564500 -388.99168 -388.99168 0.0031409492 0.0034689072 0.00290221 0.0030517305 -388.99168 0 564600 -388.99168 -388.99168 2.5268686e-07 2.7570201e-07 2.6622568e-07 2.161329e-07 -388.99168 0 564700 -388.99168 -388.99168 1.4888768e-09 2.5752371e-10 1.1465662e-09 3.0625404e-09 -388.99168 0 564743 -388.99168 -388.99168 -9.7262958e-09 6.7380184e-09 -2.9557218e-08 -6.3596877e-09 -388.99168 0 Loop time of 0.617242 on 1 procs for 639 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 = -388.990328556 -388.991683922 -388.991683922 Force two-norm initial, final = 0.393651 4.00288e-11 Force max component initial, final = 0.307954 3.58205e-11 Final line search alpha, max atom move = 1 3.58205e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52448 | 0.52448 | 0.52448 | 0.0 | 84.97 Neigh | 0.02292 | 0.02292 | 0.02292 | 0.0 | 3.71 Comm | 0.017615 | 0.017615 | 0.017615 | 0.0 | 2.85 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.05152 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 564743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564743 -388.99375 -388.99375 86.323789 118.29306 -1.1362119 141.81452 -388.99375 0 564800 -388.9941 -388.9941 13.347461 6.6773377 2.4430431 30.922001 -388.9941 0 564900 -388.99411 -388.99411 0.7277761 1.736264 0.29359546 0.15346879 -388.99411 0 565000 -388.99411 -388.99411 0.51566398 -0.31760426 0.62830866 1.2362875 -388.99411 0 565100 -388.99411 -388.99411 -1.6023274 -1.7724025 0.27225729 -3.3068369 -388.99411 0 565200 -388.99411 -388.99411 0.070826789 0.082681747 0.021782133 0.10801649 -388.99411 0 565300 -388.99411 -388.99411 6.4808039e-05 -5.1721355e-05 0.00015530835 9.0837121e-05 -388.99411 0 565350 -388.99411 -388.99411 0.00019003849 0.00018385637 0.00022027935 0.00016597976 -388.99411 0 Loop time of 0.617771 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993750343 -388.994113803 -388.994113803 Force two-norm initial, final = 0.226576 4.02054e-07 Force max component initial, final = 0.171839 2.66992e-07 Final line search alpha, max atom move = 1 2.66992e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52759 | 0.52759 | 0.52759 | 0.0 | 85.40 Neigh | 0.018736 | 0.018736 | 0.018736 | 0.0 | 3.03 Comm | 0.017476 | 0.017476 | 0.017476 | 0.0 | 2.83 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.09 Other | | 0.05328 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 565350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565350 -388.99612 -388.99612 16.267027 35.074907 -13.751428 27.4776 -388.99612 0 565400 -388.99613 -388.99613 0.90834847 0.58809844 0.92353449 1.2134125 -388.99613 0 565500 -388.99613 -388.99613 0.11192318 0.10075173 0.38448011 -0.14946229 -388.99613 0 565600 -388.99613 -388.99613 0.62597117 0.50929242 0.71097649 0.6576446 -388.99613 0 565700 -388.99613 -388.99613 0.038786793 0.16327015 -0.027509061 -0.019400706 -388.99613 0 565800 -388.99613 -388.99613 0.082062438 0.10005009 0.084722279 0.061414941 -388.99613 0 565900 -388.99613 -388.99613 -0.00095859467 -0.0012419101 -0.0021806379 0.000546764 -388.99613 0 566000 -388.99613 -388.99613 -0.00067321374 0.00011181436 -0.0015775872 -0.00055386843 -388.99613 0 566100 -388.99613 -388.99613 -8.5368842e-06 -2.4480995e-05 -1.2631272e-06 1.3346935e-07 -388.99613 0 566164 -388.99613 -388.99613 -3.7257951e-09 2.8157868e-07 -3.2529059e-07 3.2534516e-08 -388.99613 0 Loop time of 0.822331 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996124366 -388.996129743 -388.996129743 Force two-norm initial, final = 0.0565943 5.2579e-10 Force max component initial, final = 0.0425088 3.94259e-10 Final line search alpha, max atom move = 1 3.94259e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72376 | 0.72376 | 0.72376 | 0.0 | 88.01 Neigh | 0.0023332 | 0.0023332 | 0.0023332 | 0.0 | 0.28 Comm | 0.022325 | 0.022325 | 0.022325 | 0.0 | 2.71 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.10 Other | | 0.0729 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 566164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566164 -388.99709 -388.99709 -53.769225 -50.311261 -25.541566 -85.45485 -388.99709 0 566200 -388.9973 -388.9973 2.9160133 3.9363823 2.7145676 2.0970901 -388.9973 0 566300 -388.99732 -388.99732 0.4873113 1.1356655 0.65513419 -0.32886574 -388.99732 0 566400 -388.99732 -388.99732 1.3783168 1.9827648 0.58428 1.5679056 -388.99732 0 566500 -388.99732 -388.99732 1.8949167 1.3681659 2.40263 1.9139542 -388.99732 0 566600 -388.99733 -388.99733 0.13770688 0.13821243 0.1552666 0.11964162 -388.99733 0 566700 -388.99733 -388.99733 0.0015743583 0.0014798304 0.0013237649 0.0019194797 -388.99733 0 566770 -388.99733 -388.99733 0.00011201244 0.00011620983 0.0001116019 0.00010822561 -388.99733 0 Loop time of 0.604204 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997089902 -388.997326606 -388.997326606 Force two-norm initial, final = 0.128613 2.53951e-07 Force max component initial, final = 0.103569 1.40828e-07 Final line search alpha, max atom move = 1 1.40828e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51964 | 0.51964 | 0.51964 | 0.0 | 86.00 Neigh | 0.015057 | 0.015057 | 0.015057 | 0.0 | 2.49 Comm | 0.017029 | 0.017029 | 0.017029 | 0.0 | 2.82 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.10 Other | | 0.05169 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 566770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566770 -388.99798 -388.99798 -120.20307 -130.32123 -36.63651 -193.65147 -388.99798 0 566800 -388.99889 -388.99889 -63.146511 -72.111904 -52.904918 -64.42271 -388.99889 0 566900 -388.999 -388.999 0.1446388 0.4507525 -0.81852979 0.8016937 -388.999 0 567000 -388.999 -388.999 0.43148617 0.081745293 0.57276205 0.63995117 -388.999 0 567100 -388.999 -388.999 0.12872565 0.2125851 0.17515855 -0.0015667171 -388.999 0 567200 -388.999 -388.999 -0.00059313254 -0.004318266 0.0080614486 -0.0055225803 -388.999 0 567300 -388.999 -388.999 0.00028119494 0.00029007616 0.00020756521 0.00034594346 -388.999 0 567400 -388.999 -388.999 -1.680019e-07 -9.6109776e-07 -9.6128298e-07 1.418375e-06 -388.999 0 567500 -388.999 -388.999 6.0523766e-08 -8.0697924e-07 -3.0916068e-07 1.2977112e-06 -388.999 0 567567 -388.999 -388.999 1.0366097e-08 3.3115431e-08 -3.389845e-09 1.3727048e-09 -388.999 0 Loop time of 0.773307 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997976324 -388.999002911 -388.999002911 Force two-norm initial, final = 0.294028 4.09788e-11 Force max component initial, final = 0.23467 4.01217e-11 Final line search alpha, max atom move = 1 4.01217e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65853 | 0.65853 | 0.65853 | 0.0 | 85.16 Neigh | 0.02682 | 0.02682 | 0.02682 | 0.0 | 3.47 Comm | 0.021977 | 0.021977 | 0.021977 | 0.0 | 2.84 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.10 Other | | 0.06508 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 567567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567567 -389.00173 -389.00173 -181.87479 -200.31335 -47.770859 -297.54017 -389.00173 0 567600 -389.00384 -389.00384 5.3634363 46.237445 -56.615965 26.468829 -389.00384 0 567700 -389.00408 -389.00408 -1.30202 7.8623625 1.6839328 -13.452355 -389.00408 0 567800 -389.0041 -389.0041 0.75261474 0.31065295 0.093145611 1.8540457 -389.0041 0 567900 -389.0041 -389.0041 0.77479122 1.4195209 0.22510397 0.67974875 -389.0041 0 568000 -389.0041 -389.0041 0.19124862 0.19609232 0.20819155 0.16946199 -389.0041 0 568100 -389.0041 -389.0041 0.10467196 -0.13017398 0.21770338 0.22648646 -389.0041 0 568200 -389.0041 -389.0041 0.012529342 0.021579809 -0.021318199 0.037326417 -389.0041 0 568300 -389.0041 -389.0041 -1.6740455e-05 -0.00028977551 -0.00042410536 0.00066365951 -389.0041 0 568400 -389.0041 -389.0041 9.7812764e-05 0.00015981098 6.4717145e-06 0.0001271556 -389.0041 0 568500 -389.0041 -389.0041 1.6641383e-07 1.369634e-07 1.0618133e-07 2.5609676e-07 -389.0041 0 568586 -389.0041 -389.0041 3.8230935e-09 2.6733655e-09 -6.8387406e-10 9.479789e-09 -389.0041 0 Loop time of 0.990011 on 1 procs for 1019 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001733996 -389.004097408 -389.004097408 Force two-norm initial, final = 0.449536 1.54172e-11 Force max component initial, final = 0.360462 1.14843e-11 Final line search alpha, max atom move = 1 1.14843e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84185 | 0.84185 | 0.84185 | 0.0 | 85.03 Neigh | 0.034756 | 0.034756 | 0.034756 | 0.0 | 3.51 Comm | 0.028669 | 0.028669 | 0.028669 | 0.0 | 2.90 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.10 Other | | 0.08354 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 568586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568586 -389.01266 -389.01266 -237.35971 -256.05562 -60.007788 -396.01572 -389.01266 0 568600 -389.01571 -389.01571 13.197197 -44.874375 73.126733 11.339233 -389.01571 0 568700 -389.01677 -389.01677 9.5905042 8.6133657 24.336119 -4.177972 -389.01677 0 568800 -389.01682 -389.01682 0.61413746 1.2543642 1.0849998 -0.49695165 -389.01682 0 568900 -389.01682 -389.01682 0.32109928 0.57157822 -0.079282258 0.47100189 -389.01682 0 569000 -389.01682 -389.01682 -0.064867656 -0.11238524 -0.097845957 0.015628225 -389.01682 0 569095 -389.01682 -389.01682 0.0053364748 0.0054314406 0.0052981407 0.005279843 -389.01682 0 Loop time of 0.563024 on 1 procs for 509 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012657032 -389.016819687 -389.016819687 Force two-norm initial, final = 0.590453 1.29362e-05 Force max component initial, final = 0.479552 6.57437e-06 Final line search alpha, max atom move = 1 6.57437e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45821 | 0.45821 | 0.45821 | 0.0 | 81.38 Neigh | 0.040271 | 0.040271 | 0.040271 | 0.0 | 7.15 Comm | 0.017132 | 0.017132 | 0.017132 | 0.0 | 3.04 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.04675 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 569095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569095 -389.03563 -389.03563 -283.14206 -291.79144 -73.589643 -484.04511 -389.03563 0 569100 -389.0383 -389.0383 155.11014 404.44371 -427.99417 488.88087 -389.0383 0 569200 -389.04165 -389.04165 8.766493 8.7091024 9.0176656 8.5727109 -389.04165 0 569300 -389.04172 -389.04172 -0.09792309 0.14775816 -0.087190002 -0.35433742 -389.04172 0 569400 -389.04172 -389.04172 -0.26481582 -0.13969362 -0.31406769 -0.34068616 -389.04172 0 569500 -389.04172 -389.04172 -0.11247537 -0.15335331 0.020272851 -0.20434564 -389.04172 0 569600 -389.04172 -389.04172 -0.010409084 -0.043922267 -0.017187492 0.029882508 -389.04172 0 569700 -389.04172 -389.04172 -2.6117539e-05 0.00010051776 -0.00044586381 0.00026699343 -389.04172 0 569800 -389.04172 -389.04172 2.0386916e-07 -4.423162e-06 9.2795767e-06 -4.2448072e-06 -389.04172 0 569900 -389.04172 -389.04172 1.628148e-08 5.0937417e-08 3.6844605e-08 -3.8937582e-08 -389.04172 0 569932 -389.04172 -389.04172 -9.045585e-09 4.7307192e-09 -1.1649091e-08 -2.0218384e-08 -389.04172 0 Loop time of 0.808441 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035628474 -389.041719388 -389.041719388 Force two-norm initial, final = 0.708142 3.79821e-11 Force max component initial, final = 0.585805 2.44689e-11 Final line search alpha, max atom move = 1 2.44689e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68289 | 0.68289 | 0.68289 | 0.0 | 84.47 Neigh | 0.035026 | 0.035026 | 0.035026 | 0.0 | 4.33 Comm | 0.02324 | 0.02324 | 0.02324 | 0.0 | 2.87 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.09 Other | | 0.06636 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569932 -389.07449 -389.07449 -312.92717 -301.28653 -86.699773 -550.79521 -389.07449 0 570000 -389.0816 -389.0816 -54.362774 -118.33063 7.7989963 -52.556686 -389.0816 0 570100 -389.08197 -389.08197 2.7623852 6.7492909 -0.59802051 2.1358853 -389.08197 0 570200 -389.08197 -389.08197 0.090339381 0.11558124 0.097054362 0.058382546 -389.08197 0 570300 -389.08197 -389.08197 -2.6197227e-06 -0.0011622919 0.0010580664 9.6366343e-05 -389.08197 0 570400 -389.08197 -389.08197 2.4147146e-05 2.6643758e-05 2.2468665e-05 2.3329014e-05 -389.08197 0 570500 -389.08197 -389.08197 -4.1668826e-07 -3.4721898e-07 -4.5390642e-07 -4.4893938e-07 -389.08197 0 570600 -389.08197 -389.08197 5.8273047e-10 2.3190401e-09 2.4365123e-09 -3.0073609e-09 -389.08197 0 Loop time of 0.67037 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 = -389.074493895 -389.081970816 -389.081970816 Force two-norm initial, final = 0.787854 8.31775e-12 Force max component initial, final = 0.666112 3.63711e-12 Final line search alpha, max atom move = 1 3.63711e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56558 | 0.56558 | 0.56558 | 0.0 | 84.37 Neigh | 0.028743 | 0.028743 | 0.028743 | 0.0 | 4.29 Comm | 0.019525 | 0.019525 | 0.019525 | 0.0 | 2.91 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.10 Other | | 0.05574 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 570600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570600 -389.12971 -389.12971 -320.08783 -282.12303 -95.354596 -582.78586 -389.12971 0 570700 -389.13739 -389.13739 4.6747024 4.4272082 4.5262012 5.070698 -389.13739 0 570800 -389.13741 -389.13741 -0.1719747 -0.048287705 -0.51530154 0.047665144 -389.13741 0 570900 -389.13741 -389.13741 -0.017941144 0.033438976 -0.054918523 -0.032343886 -389.13741 0 571000 -389.13741 -389.13741 -6.5015964e-05 0.030375122 0.050377708 -0.080947878 -389.13741 0 571100 -389.13741 -389.13741 -0.00022348724 -0.0020818853 -0.0015160819 0.0029275056 -389.13741 0 571200 -389.13741 -389.13741 2.5089674e-05 2.6268782e-05 2.691291e-05 2.2087332e-05 -389.13741 0 571300 -389.13741 -389.13741 2.4326108e-08 1.3986807e-07 5.8256361e-08 -1.251461e-07 -389.13741 0 571400 -389.13741 -389.13741 1.6367837e-08 1.997802e-08 1.6452013e-08 1.2673478e-08 -389.13741 0 571484 -389.13741 -389.13741 -1.9023475e-09 -4.6745131e-09 -1.9183375e-09 8.8580802e-10 -389.13741 0 Loop time of 0.897199 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12971435 -389.137408469 -389.137408469 Force two-norm initial, final = 0.8141 6.87927e-12 Force max component initial, final = 0.704255 5.64499e-12 Final line search alpha, max atom move = 1 5.64499e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75817 | 0.75817 | 0.75817 | 0.0 | 84.50 Neigh | 0.036498 | 0.036498 | 0.036498 | 0.0 | 4.07 Comm | 0.026075 | 0.026075 | 0.026075 | 0.0 | 2.91 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.09 Other | | 0.07549 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 80 Dangerous builds = 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 : 571484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571484 -389.19713 -389.19713 -304.97246 -241.14967 -97.549651 -576.21807 -389.19713 0 571500 -389.20224 -389.20224 -99.957406 -39.147798 -85.65463 -175.06979 -389.20224 0 571600 -389.20385 -389.20385 1.2143314 0.41617295 2.8648221 0.36199911 -389.20385 0 571700 -389.20388 -389.20388 -0.35900371 1.1527907 -2.6289799 0.39917808 -389.20388 0 571800 -389.20388 -389.20388 -0.15588788 -0.21499224 -0.050449279 -0.20222211 -389.20388 0 571900 -389.20388 -389.20388 0.11825928 0.099693604 0.12707801 0.12800623 -389.20388 0 572000 -389.20388 -389.20388 0.0017170677 -4.9899612e-05 0.0037382079 0.0014628948 -389.20388 0 572100 -389.20388 -389.20388 0.00047969301 0.00094637919 0.00073072223 -0.0002380224 -389.20388 0 572200 -389.20388 -389.20388 1.2061867e-05 2.7754959e-05 -1.8228848e-05 2.665949e-05 -389.20388 0 572300 -389.20388 -389.20388 -4.1955454e-08 -4.3517331e-08 -4.2480632e-08 -3.9868397e-08 -389.20388 0 572365 -389.20388 -389.20388 1.3932054e-08 -4.4648542e-08 7.4088953e-08 1.2355749e-08 -389.20388 0 Loop time of 0.917701 on 1 procs for 881 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 = -389.197125044 -389.203883309 -389.203883309 Force two-norm initial, final = 0.786617 1.06689e-10 Force max component initial, final = 0.695795 8.93943e-11 Final line search alpha, max atom move = 1 8.93943e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76204 | 0.76204 | 0.76204 | 0.0 | 83.04 Neigh | 0.051482 | 0.051482 | 0.051482 | 0.0 | 5.61 Comm | 0.027033 | 0.027033 | 0.027033 | 0.0 | 2.95 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.10 Other | | 0.07608 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572365 -389.26917 -389.26917 -272.10802 -189.09412 -92.391909 -534.83804 -389.26917 0 572400 -389.27377 -389.27377 37.979153 -10.149905 40.720828 83.366535 -389.27377 0 572500 -389.27427 -389.27427 -10.876455 -10.529338 -17.446918 -4.6531073 -389.27427 0 572600 -389.27434 -389.27434 -0.11661184 -0.41647983 -0.035408446 0.10205276 -389.27434 0 572700 -389.27434 -389.27434 0.020190805 0.032782488 0.017605449 0.010184477 -389.27434 0 572760 -389.27434 -389.27434 0.0011470598 0.0022820811 -0.003082025 0.0042411231 -389.27434 0 Loop time of 0.429608 on 1 procs for 395 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 = -389.269171112 -389.274335802 -389.274335802 Force two-norm initial, final = 0.714692 1.70638e-05 Force max component initial, final = 0.645397 5.11859e-06 Final line search alpha, max atom move = 1 5.11859e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33275 | 0.33275 | 0.33275 | 0.0 | 77.45 Neigh | 0.049871 | 0.049871 | 0.049871 | 0.0 | 11.61 Comm | 0.013669 | 0.013669 | 0.013669 | 0.0 | 3.18 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.09 Other | | 0.03287 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 117 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572760 -389.33725 -389.33725 -227.98146 -136.66567 -80.356602 -466.9221 -389.33725 0 572800 -389.34042 -389.34042 15.778469 25.649642 53.122832 -31.437066 -389.34042 0 572900 -389.34069 -389.34069 4.2929803 5.3226234 3.3317832 4.2245343 -389.34069 0 573000 -389.3407 -389.3407 -0.40701889 -0.041883438 0.1319045 -1.3110777 -389.3407 0 573100 -389.3407 -389.3407 0.0053071681 0.050574513 -0.058197144 0.023544135 -389.3407 0 573200 -389.3407 -389.3407 0.0010492619 0.030850283 0.00093744892 -0.028639946 -389.3407 0 573300 -389.3407 -389.3407 0.0003244167 0.00033866531 0.00029899688 0.00033558792 -389.3407 0 573400 -389.3407 -389.3407 4.3386859e-06 -1.8821576e-05 3.3100218e-05 -1.2625848e-06 -389.3407 0 573500 -389.3407 -389.3407 1.0798704e-06 3.5284594e-07 1.7457839e-06 1.1409814e-06 -389.3407 0 573533 -389.3407 -389.3407 1.4239068e-08 1.6778157e-08 1.1225796e-08 1.471325e-08 -389.3407 0 Loop time of 0.801255 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337246846 -389.340703615 -389.340703615 Force two-norm initial, final = 0.611984 5.05279e-11 Force max component initial, final = 0.563132 2.02245e-11 Final line search alpha, max atom move = 1 2.02245e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6644 | 0.6644 | 0.6644 | 0.0 | 82.92 Neigh | 0.046598 | 0.046598 | 0.046598 | 0.0 | 5.82 Comm | 0.023766 | 0.023766 | 0.023766 | 0.0 | 2.97 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.10 Other | | 0.06555 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 99 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 : 573533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573533 -389.39366 -389.39366 -179.73322 -93.827069 -63.2969 -382.0757 -389.39366 0 573600 -389.39556 -389.39556 -4.2608814 -5.2190549 -3.430365 -4.1332244 -389.39556 0 573700 -389.39566 -389.39566 -0.38240161 -0.43032966 -0.50328848 -0.2135867 -389.39566 0 573800 -389.39566 -389.39566 -0.36430023 -0.054695545 -0.55259123 -0.48561393 -389.39566 0 573900 -389.39566 -389.39566 -0.1005503 -0.1131367 -0.081868028 -0.10664618 -389.39566 0 573975 -389.39566 -389.39566 -0.00030720461 -0.00044620906 1.1664848e-05 -0.00048706962 -389.39566 0 Loop time of 0.457715 on 1 procs for 442 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 = -389.393664068 -389.395658825 -389.395658825 Force two-norm initial, final = 0.492669 1.94512e-06 Force max component initial, final = 0.460606 5.87271e-07 Final line search alpha, max atom move = 1 5.87271e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37179 | 0.37179 | 0.37179 | 0.0 | 81.23 Neigh | 0.035198 | 0.035198 | 0.035198 | 0.0 | 7.69 Comm | 0.013739 | 0.013739 | 0.013739 | 0.0 | 3.00 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.09 Other | | 0.0365 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 573975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573975 -389.4328 -389.4328 -131.58058 -64.778695 -43.587954 -286.37508 -389.4328 0 574000 -389.43354 -389.43354 -31.771296 -72.352997 2.2246192 -25.185508 -389.43354 0 574100 -389.43372 -389.43372 -0.4637368 -1.3267757 0.31182899 -0.37626371 -389.43372 0 574200 -389.43372 -389.43372 -0.016841394 -0.063635841 0.081929827 -0.068818168 -389.43372 0 574300 -389.43372 -389.43372 0.006834927 -0.0022985737 0.0090565276 0.013746827 -389.43372 0 574400 -389.43372 -389.43372 -4.0169872e-05 1.2079359e-05 -4.972855e-06 -0.00012761612 -389.43372 0 574413 -389.43372 -389.43372 2.6303682e-05 2.601127e-05 2.6210981e-05 2.6688796e-05 -389.43372 0 Loop time of 0.439325 on 1 procs for 438 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 = -389.432800234 -389.433723706 -389.433723706 Force two-norm initial, final = 0.364694 5.55682e-08 Force max component initial, final = 0.345125 3.21682e-08 Final line search alpha, max atom move = 1 3.21682e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37073 | 0.37073 | 0.37073 | 0.0 | 84.39 Neigh | 0.018348 | 0.018348 | 0.018348 | 0.0 | 4.18 Comm | 0.012812 | 0.012812 | 0.012812 | 0.0 | 2.92 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.09 Other | | 0.03692 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 574413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574413 -389.45138 -389.45138 -82.247351 -42.271729 -23.597957 -180.87237 -389.45138 0 574500 -389.45165 -389.45165 -0.55864862 -0.44107236 -0.75487297 -0.48000053 -389.45165 0 574600 -389.45165 -389.45165 -0.010563116 0.079467207 -0.096762942 -0.014393613 -389.45165 0 574700 -389.45165 -389.45165 0.0087312265 0.016289942 0.0068348714 0.003068866 -389.45165 0 574800 -389.45165 -389.45165 -0.00021465613 -0.00017914141 -0.00016746979 -0.00029735719 -389.45165 0 574829 -389.45165 -389.45165 8.8467587e-05 9.079581e-05 8.9410073e-05 8.5196879e-05 -389.45165 0 Loop time of 0.44717 on 1 procs for 416 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 = -389.451379817 -389.451649199 -389.451649199 Force two-norm initial, final = 0.227918 1.92598e-07 Force max component initial, final = 0.217931 1.09379e-07 Final line search alpha, max atom move = 1 1.09379e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36472 | 0.36472 | 0.36472 | 0.0 | 81.56 Neigh | 0.032422 | 0.032422 | 0.032422 | 0.0 | 7.25 Comm | 0.013347 | 0.013347 | 0.013347 | 0.0 | 2.98 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.10 Other | | 0.03616 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574829 -389.4485 -389.4485 -32.397443 -19.271586 -5.7962951 -72.124449 -389.4485 0 574900 -389.44853 -389.44853 2.0660055 0.87620527 2.215163 3.1066483 -389.44853 0 575000 -389.44853 -389.44853 0.21094902 0.23525733 -0.0078351432 0.40542488 -389.44853 0 575100 -389.44853 -389.44853 0.076120653 0.032094306 0.13312454 0.063143111 -389.44853 0 575180 -389.44853 -389.44853 0.059961777 0.1269809 0.0092154805 0.043688952 -389.44853 0 Loop time of 0.344943 on 1 procs for 351 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448499209 -389.448530128 -389.448530128 Force two-norm initial, final = 0.0913284 0.000184758 Force max component initial, final = 0.0868905 0.00015297 Final line search alpha, max atom move = 1 0.00015297 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29141 | 0.29141 | 0.29141 | 0.0 | 84.48 Neigh | 0.015203 | 0.015203 | 0.015203 | 0.0 | 4.41 Comm | 0.0098112 | 0.0098112 | 0.0098112 | 0.0 | 2.84 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.09 Other | | 0.02816 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 575180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575180 -389.42573 -389.42573 16.724538 6.9620834 8.6651486 34.546382 -389.42573 0 575200 -389.42588 -389.42588 0.80764118 1.1240497 0.50114519 0.7977287 -389.42588 0 575300 -389.42589 -389.42589 0.04750118 0.17278534 0.21330896 -0.24359076 -389.42589 0 575400 -389.42589 -389.42589 0.00010044823 0.0061397513 -0.0075281961 0.0016897896 -389.42589 0 575500 -389.42589 -389.42589 -9.1611363e-07 9.6613451e-07 -2.3444706e-06 -1.3700048e-06 -389.42589 0 575600 -389.42589 -389.42589 -1.6416168e-07 -7.4939733e-07 3.4149032e-07 -8.4578022e-08 -389.42589 0 575700 -389.42589 -389.42589 5.873012e-09 9.4082048e-09 -3.7232644e-09 1.1934096e-08 -389.42589 0 575739 -389.42589 -389.42589 -2.4779321e-09 -3.5430653e-09 -1.8087198e-09 -2.082011e-09 -389.42589 0 Loop time of 0.565555 on 1 procs for 559 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 = -389.425728471 -389.425885525 -389.425885525 Force two-norm initial, final = 0.0628529 7.99534e-12 Force max component initial, final = 0.0416172 4.26847e-12 Final line search alpha, max atom move = 1 4.26847e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49368 | 0.49368 | 0.49368 | 0.0 | 87.29 Neigh | 0.006701 | 0.006701 | 0.006701 | 0.0 | 1.18 Comm | 0.015364 | 0.015364 | 0.015364 | 0.0 | 2.72 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.09 Other | | 0.04915 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 575739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575739 -389.38669 -389.38669 65.924215 41.503177 19.875363 136.39411 -389.38669 0 575800 -389.38725 -389.38725 -4.0171335 -3.9359254 -1.5284211 -6.5870538 -389.38725 0 575900 -389.38726 -389.38726 0.03704001 0.072622565 -0.018469643 0.056967107 -389.38726 0 576000 -389.38726 -389.38726 0.21619086 0.39029222 0.077066978 0.1812134 -389.38726 0 576100 -389.38726 -389.38726 0.025211641 0.063882897 0.011427029 0.00032499789 -389.38726 0 576200 -389.38726 -389.38726 -0.00026586582 0.0021496969 -4.4186384e-05 -0.002903108 -389.38726 0 576300 -389.38726 -389.38726 -6.7629197e-06 3.3738452e-06 -1.2108379e-05 -1.1554225e-05 -389.38726 0 576400 -389.38726 -389.38726 6.640809e-10 8.9449061e-09 -1.5657596e-08 8.7049324e-09 -389.38726 0 576438 -389.38726 -389.38726 2.3426913e-09 2.4386793e-09 -3.9532432e-09 8.5426379e-09 -389.38726 0 Loop time of 0.68512 on 1 procs for 699 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 = -389.386685941 -389.387260166 -389.387260166 Force two-norm initial, final = 0.189061 2.86446e-11 Force max component initial, final = 0.164317 1.02909e-11 Final line search alpha, max atom move = 1 1.02909e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58775 | 0.58775 | 0.58775 | 0.0 | 85.79 Neigh | 0.01936 | 0.01936 | 0.01936 | 0.0 | 2.83 Comm | 0.019365 | 0.019365 | 0.019365 | 0.0 | 2.83 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.09 Other | | 0.05782 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 576438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576438 -389.33649 -389.33649 111.97831 80.848049 27.369212 227.71766 -389.33649 0 576500 -389.33761 -389.33761 12.567972 26.934028 1.6213686 9.1485186 -389.33761 0 576600 -389.33767 -389.33767 1.1370295 1.5656695 0.3631048 1.4823142 -389.33767 0 576700 -389.33767 -389.33767 1.0447998 0.31089801 1.3124344 1.5110671 -389.33767 0 576800 -389.33767 -389.33767 -0.29088404 0.40593333 0.71196906 -1.9905545 -389.33767 0 576900 -389.33767 -389.33767 0.37182592 0.81050809 -0.080465728 0.3854354 -389.33767 0 577000 -389.33767 -389.33767 0.17251048 0.35975383 -0.088139609 0.24591723 -389.33767 0 577100 -389.33767 -389.33767 0.16862771 0.008612773 0.32523113 0.17203922 -389.33767 0 577200 -389.33767 -389.33767 -0.00018659961 -0.00091591286 -0.00078042931 0.0011365434 -389.33767 0 577300 -389.33767 -389.33767 -0.0001324074 -0.0001180033 -0.00014343431 -0.00013578459 -389.33767 0 577400 -389.33767 -389.33767 -1.6779625e-08 -7.5605308e-07 3.0731909e-07 3.9839512e-07 -389.33767 0 577420 -389.33767 -389.33767 -1.2026959e-06 -8.4057854e-07 -1.4466871e-06 -1.3208221e-06 -389.33767 0 Loop time of 0.978994 on 1 procs for 982 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 = -389.336490027 -389.337670813 -389.337670813 Force two-norm initial, final = 0.309448 2.63095e-09 Force max component initial, final = 0.274369 1.74357e-09 Final line search alpha, max atom move = 1 1.74357e-09 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84668 | 0.84668 | 0.84668 | 0.0 | 86.48 Neigh | 0.019224 | 0.019224 | 0.019224 | 0.0 | 1.96 Comm | 0.027344 | 0.027344 | 0.027344 | 0.0 | 2.79 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.09 Other | | 0.0846 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 577420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577420 -389.28115 -389.28115 151.67998 120.03471 31.21088 303.79436 -389.28115 0 577500 -389.28296 -389.28296 -1.7877804 -3.4023213 14.456252 -16.417272 -389.28296 0 577600 -389.28299 -389.28299 0.68210881 0.58119362 1.1652396 0.29989321 -389.28299 0 577700 -389.28299 -389.28299 1.0494518 1.5405764 0.82939688 0.77838208 -389.28299 0 577800 -389.283 -389.283 -0.023652463 0.39227275 -0.0078276777 -0.45540246 -389.283 0 577900 -389.283 -389.283 0.60964663 0.52258476 0.54933704 0.7570181 -389.283 0 578000 -389.283 -389.283 -0.03068106 -0.18363916 0.018074287 0.073521691 -389.283 0 578100 -389.283 -389.283 -0.019663348 -0.017420827 -0.024525796 -0.017043423 -389.283 0 578200 -389.283 -389.283 1.6309119e-05 0.00030263312 1.9786071e-05 -0.00027349183 -389.283 0 578300 -389.283 -389.283 1.4078687e-07 7.5189181e-07 -3.2167592e-07 -7.8552666e-09 -389.283 0 578400 -389.283 -389.283 2.1120539e-09 3.897558e-09 2.134963e-11 2.4172542e-09 -389.283 0 578407 -389.283 -389.283 -5.0726154e-10 -6.4072347e-10 1.4232178e-09 -2.3042789e-09 -389.283 0 Loop time of 0.993886 on 1 procs for 987 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 = -389.281150615 -389.282996356 -389.282996356 Force two-norm initial, final = 0.412106 4.02082e-12 Force max component initial, final = 0.366108 2.77664e-12 Final line search alpha, max atom move = 1 2.77664e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84675 | 0.84675 | 0.84675 | 0.0 | 85.20 Neigh | 0.03329 | 0.03329 | 0.03329 | 0.0 | 3.35 Comm | 0.028397 | 0.028397 | 0.028397 | 0.0 | 2.86 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.10 Other | | 0.08431 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 578407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578407 -389.22678 -389.22678 181.58807 154.05261 31.665013 359.04658 -389.22678 0 578500 -389.22912 -389.22912 -1.12852 1.7538253 -3.1881811 -1.9512042 -389.22912 0 578600 -389.22918 -389.22918 0.89650198 1.0496003 0.92196416 0.71794155 -389.22918 0 578700 -389.22918 -389.22918 0.00048283428 -0.012355403 0.035873781 -0.022069875 -389.22918 0 578749 -389.22918 -389.22918 -8.2864429e-05 -0.0034698647 -0.0064392469 0.0096605184 -389.22918 0 Loop time of 0.338615 on 1 procs for 342 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 = -389.22677764 -389.229180084 -389.229180084 Force two-norm initial, final = 0.488379 1.47766e-05 Force max component initial, final = 0.43282 1.16441e-05 Final line search alpha, max atom move = 1 1.16441e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2762 | 0.2762 | 0.2762 | 0.0 | 81.57 Neigh | 0.024964 | 0.024964 | 0.024964 | 0.0 | 7.37 Comm | 0.010245 | 0.010245 | 0.010245 | 0.0 | 3.03 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.10 Other | | 0.02683 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578749 -389.17867 -389.17867 198.45235 177.55624 29.604607 388.19621 -389.17867 0 578800 -389.18112 -389.18112 -0.64781147 2.735319 1.2064747 -5.8852281 -389.18112 0 578900 -389.18134 -389.18134 -0.3535036 -0.67828816 1.0195189 -1.4017415 -389.18134 0 579000 -389.18134 -389.18134 -0.02753875 -0.025705077 -0.040971034 -0.01594014 -389.18134 0 579100 -389.18134 -389.18134 0.0094352014 0.032746512 -0.0011524977 -0.0032884104 -389.18134 0 579200 -389.18134 -389.18134 -1.5192891e-05 -0.00034178976 0.00018291412 0.00011329697 -389.18134 0 579300 -389.18134 -389.18134 9.2812379e-07 1.394306e-06 9.1586388e-07 4.7420152e-07 -389.18134 0 579400 -389.18134 -389.18134 -3.4872651e-08 -2.0272485e-07 2.4780005e-07 -1.4969316e-07 -389.18134 0 579500 -389.18134 -389.18134 -5.3614493e-10 4.0380077e-09 1.6153853e-09 -7.2618278e-09 -389.18134 0 579573 -389.18134 -389.18134 1.0981616e-09 1.1038454e-09 1.3242102e-09 8.6642928e-10 -389.18134 0 Loop time of 0.82148 on 1 procs for 824 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 = -389.178668918 -389.18133857 -389.18133857 Force two-norm initial, final = 0.530027 4.33666e-12 Force max component initial, final = 0.468132 1.59794e-12 Final line search alpha, max atom move = 1 1.59794e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69483 | 0.69483 | 0.69483 | 0.0 | 84.58 Neigh | 0.032225 | 0.032225 | 0.032225 | 0.0 | 3.92 Comm | 0.02381 | 0.02381 | 0.02381 | 0.0 | 2.90 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.09 Other | | 0.06973 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 579573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579573 -389.14048 -389.14048 199.43966 185.06352 26.241196 387.01427 -389.14048 0 579600 -389.14257 -389.14257 103.41178 16.151928 210.01033 84.073082 -389.14257 0 579700 -389.14297 -389.14297 -0.57506757 -3.2523268 -2.1584013 3.6855253 -389.14297 0 579800 -389.14299 -389.14299 0.44150407 0.11640407 0.43162988 0.77647826 -389.14299 0 579900 -389.14299 -389.14299 0.009795233 0.031595056 0.015604108 -0.017813465 -389.14299 0 580000 -389.14299 -389.14299 -0.0002868447 0.00020705213 0.00040569434 -0.0014732806 -389.14299 0 580100 -389.14299 -389.14299 -0.00019782319 0.001272479 -0.0029986285 0.0011326799 -389.14299 0 580200 -389.14299 -389.14299 1.8487168e-06 7.1424673e-06 -1.779021e-06 1.8270419e-07 -389.14299 0 580300 -389.14299 -389.14299 -2.8926098e-08 2.6167246e-06 3.3893624e-06 -6.0928653e-06 -389.14299 0 580367 -389.14299 -389.14299 -1.3491814e-09 -7.9527302e-09 8.5223892e-09 -4.6172033e-09 -389.14299 0 Loop time of 0.800207 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140476668 -389.1429868 -389.1429868 Force two-norm initial, final = 0.52984 2.21917e-11 Force max component initial, final = 0.466903 1.02888e-11 Final line search alpha, max atom move = 1 1.02888e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66735 | 0.66735 | 0.66735 | 0.0 | 83.40 Neigh | 0.04307 | 0.04307 | 0.04307 | 0.0 | 5.38 Comm | 0.023422 | 0.023422 | 0.023422 | 0.0 | 2.93 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.09 Other | | 0.06545 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 580367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580367 -389.11373 -389.11373 182.65865 171.82793 22.523305 353.62472 -389.11373 0 580400 -389.11525 -389.11525 82.016606 44.817793 127.60814 73.623886 -389.11525 0 580500 -389.11565 -389.11565 1.2639497 -1.8461542 3.8434266 1.7945769 -389.11565 0 580600 -389.11565 -389.11565 0.86163104 0.10766526 0.29664653 2.1805813 -389.11565 0 580700 -389.11566 -389.11566 0.8690539 1.3265548 1.359451 -0.078844053 -389.11566 0 580800 -389.11566 -389.11566 0.18976296 0.34957625 0.050187477 0.16952515 -389.11566 0 580900 -389.11566 -389.11566 0.11772926 0.33776602 -0.023254549 0.038676316 -389.11566 0 581000 -389.11566 -389.11566 0.12279461 0.031569493 0.22763767 0.10917665 -389.11566 0 581100 -389.11566 -389.11566 -0.00054109385 -0.00017858761 0.0017387358 -0.0031834297 -389.11566 0 581200 -389.11566 -389.11566 -6.3359215e-06 2.5877799e-05 -9.1105778e-07 -4.3974505e-05 -389.11566 0 581300 -389.11566 -389.11566 9.2072594e-06 9.680703e-06 4.3884836e-06 1.3552592e-05 -389.11566 0 581400 -389.11566 -389.11566 4.2214166e-08 -3.3906947e-08 2.8165776e-08 1.3238367e-07 -389.11566 0 581500 -389.11566 -389.11566 -1.3999906e-08 -1.520038e-08 -1.4010236e-08 -1.2789102e-08 -389.11566 0 581600 -389.11566 -389.11566 -2.314394e-09 -1.6619473e-09 -2.1571454e-09 -3.1240893e-09 -389.11566 0 581689 -389.11566 -389.11566 -9.6170645e-10 -2.8344984e-10 -1.2141131e-09 -1.3875565e-09 -389.11566 0 Loop time of 1.28573 on 1 procs for 1322 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 = -389.113731108 -389.115656911 -389.115656911 Force two-norm initial, final = 0.483436 2.44108e-12 Force max component initial, final = 0.426809 1.67456e-12 Final line search alpha, max atom move = 1 1.67456e-12 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1138 | 1.1138 | 1.1138 | 0.0 | 86.62 Neigh | 0.02417 | 0.02417 | 0.02417 | 0.0 | 1.88 Comm | 0.035806 | 0.035806 | 0.035806 | 0.0 | 2.78 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 0.10 Other | | 0.1105 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581689 -389.09801 -389.09801 148.3369 135.77117 18.888335 290.3512 -389.09801 0 581700 -389.09871 -389.09871 7.4557193 -41.922937 25.374757 38.915338 -389.09871 0 581800 -389.09911 -389.09911 -7.9740238 -8.6530471 0.48851597 -15.75754 -389.09911 0 581900 -389.09912 -389.09912 -1.7859858 -0.97687972 -1.7398476 -2.64123 -389.09912 0 582000 -389.09913 -389.09913 -1.8775362 -1.6114579 -1.1309834 -2.8901673 -389.09913 0 582100 -389.09913 -389.09913 0.21179193 0.52906923 -0.30944655 0.4157531 -389.09913 0 582200 -389.09913 -389.09913 0.31825382 0.36038955 0.49196828 0.10240363 -389.09913 0 582300 -389.09913 -389.09913 0.043768757 0.080941626 0.066954572 -0.016589928 -389.09913 0 582400 -389.09913 -389.09913 -0.040433366 -0.54497758 0.23832818 0.1853493 -389.09913 0 582500 -389.09913 -389.09913 0.071733626 0.047150548 0.11710208 0.050948253 -389.09913 0 582600 -389.09913 -389.09913 0.012049652 0.01626785 0.0097357198 0.010145387 -389.09913 0 582700 -389.09913 -389.09913 0.00033901287 0.00052350394 -1.2486581e-05 0.00050602125 -389.09913 0 582800 -389.09913 -389.09913 -1.5214369e-07 -2.0196996e-06 3.7646412e-05 -3.6083144e-05 -389.09913 0 582900 -389.09913 -389.09913 -8.1429389e-08 -7.8209679e-08 -8.5760948e-08 -8.0317539e-08 -389.09913 0 582924 -389.09913 -389.09913 -1.5182569e-09 -8.006324e-09 -6.6023135e-10 4.1117847e-09 -389.09913 0 Loop time of 1.20386 on 1 procs for 1235 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.098014936 -389.099134016 -389.099134016 Force two-norm initial, final = 0.392483 2.44686e-11 Force max component initial, final = 0.350584 9.66926e-12 Final line search alpha, max atom move = 1 9.66926e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0286 | 1.0286 | 1.0286 | 0.0 | 85.44 Neigh | 0.038967 | 0.038967 | 0.038967 | 0.0 | 3.24 Comm | 0.033814 | 0.033814 | 0.033814 | 0.0 | 2.81 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.02 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.10 Other | | 0.101 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 582924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582924 -389.09189 -389.09189 101.97513 81.690148 15.957843 208.27741 -389.09189 0 583000 -389.09231 -389.09231 -7.1505523 -14.920353 -10.355842 3.8245381 -389.09231 0 583100 -389.09231 -389.09231 -0.32272559 -0.43248701 -0.18487852 -0.35081125 -389.09231 0 583200 -389.09231 -389.09231 -0.57013694 -0.73081333 -0.38913385 -0.59046364 -389.09231 0 583300 -389.09231 -389.09231 -0.035001852 -0.16828998 0.12578684 -0.062502419 -389.09231 0 583400 -389.09231 -389.09231 -0.016499429 0.0062450955 0.08147063 -0.13721401 -389.09231 0 583500 -389.09231 -389.09231 -0.0013943514 0.0043258189 0.0017648284 -0.010273701 -389.09231 0 583600 -389.09231 -389.09231 -0.00026382122 0.00064674114 -0.0016600775 0.00022187273 -389.09231 0 583700 -389.09231 -389.09231 1.6474891e-06 -1.9956286e-05 2.1049103e-05 3.8496499e-06 -389.09231 0 583800 -389.09231 -389.09231 -3.4247794e-08 -3.2235388e-08 -3.2798521e-08 -3.7709472e-08 -389.09231 0 583900 -389.09231 -389.09231 -1.2114178e-08 -1.2476855e-08 -1.1477204e-08 -1.2388476e-08 -389.09231 0 583919 -389.09231 -389.09231 4.5371661e-09 4.5747325e-09 5.7390321e-09 3.2977337e-09 -389.09231 0 Loop time of 0.959353 on 1 procs for 995 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 = -389.091890191 -389.092314976 -389.092314976 Force two-norm initial, final = 0.272744 1.29731e-11 Force max component initial, final = 0.251566 6.93412e-12 Final line search alpha, max atom move = 1 6.93412e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82823 | 0.82823 | 0.82823 | 0.0 | 86.33 Neigh | 0.02003 | 0.02003 | 0.02003 | 0.0 | 2.09 Comm | 0.027013 | 0.027013 | 0.027013 | 0.0 | 2.82 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.10 Other | | 0.08291 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 583919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583919 -389.09405 -389.09405 49.131431 17.015339 13.819892 116.55906 -389.09405 0 584000 -389.09412 -389.09412 -2.9035136 -2.5639508 -2.0296313 -4.1169587 -389.09412 0 584100 -389.09412 -389.09412 -0.056873637 -0.073665511 -0.045229667 -0.051725734 -389.09412 0 584200 -389.09413 -389.09413 -0.0023736971 -0.0096765615 0.0037780591 -0.001222589 -389.09413 0 584300 -389.09413 -389.09413 0.0052505626 0.0098829135 -0.00078258349 0.0066513577 -389.09413 0 584400 -389.09413 -389.09413 6.1775595e-08 6.7664613e-06 -5.5446385e-06 -1.036496e-06 -389.09413 0 584500 -389.09413 -389.09413 2.8744628e-08 -8.6668994e-08 1.0722762e-07 6.5675262e-08 -389.09413 0 584586 -389.09413 -389.09413 -1.4713154e-09 -2.9107191e-09 -1.4436765e-10 -1.3588595e-09 -389.09413 0 Loop time of 0.636228 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.094050662 -389.094125024 -389.094125024 Force two-norm initial, final = 0.144178 4.36273e-12 Force max component initial, final = 0.140815 3.51679e-12 Final line search alpha, max atom move = 1 3.51679e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54965 | 0.54965 | 0.54965 | 0.0 | 86.39 Neigh | 0.013403 | 0.013403 | 0.013403 | 0.0 | 2.11 Comm | 0.017987 | 0.017987 | 0.017987 | 0.0 | 2.83 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.10 Other | | 0.05442 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 : 584586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584586 -389.10387 -389.10387 -3.3428886 -46.963567 13.936784 22.998116 -389.10387 0 584600 -389.104 -389.104 0.89082013 0.28658531 2.073194 0.31268106 -389.104 0 584700 -389.10401 -389.10401 0.045601069 0.030335261 0.048230365 0.05823758 -389.10401 0 584756 -389.10401 -389.10401 0.0055590632 0.0071643913 0.0061113811 0.0034014174 -389.10401 0 Loop time of 0.181231 on 1 procs for 170 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 = -389.1038684 -389.104007532 -389.104007532 Force two-norm initial, final = 0.0763114 2.44474e-05 Force max component initial, final = 0.0567413 8.65641e-06 Final line search alpha, max atom move = 1 8.65641e-06 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15686 | 0.15686 | 0.15686 | 0.0 | 86.55 Neigh | 0.0028942 | 0.0028942 | 0.0028942 | 0.0 | 1.60 Comm | 0.0050867 | 0.0050867 | 0.0050867 | 0.0 | 2.81 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.10 Other | | 0.01616 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 584756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584756 -389.12137 -389.12137 -51.876565 -103.79416 15.005682 -66.841217 -389.12137 0 584800 -389.12189 -389.12189 2.2732906 2.6041033 1.7373596 2.4784088 -389.12189 0 584900 -389.12191 -389.12191 0.33791501 0.40885615 0.31598825 0.28890064 -389.12191 0 585000 -389.12192 -389.12192 -0.0075510492 -0.19999828 0.099374667 0.077970466 -389.12192 0 585070 -389.12192 -389.12192 -0.0015884344 -0.00095720062 -0.0020346738 -0.0017734288 -389.12192 0 Loop time of 0.32339 on 1 procs for 314 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 = -389.121374234 -389.121915055 -389.121915055 Force two-norm initial, final = 0.164179 3.78282e-06 Force max component initial, final = 0.125399 2.45756e-06 Final line search alpha, max atom move = 1 2.45756e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27087 | 0.27087 | 0.27087 | 0.0 | 83.76 Neigh | 0.015073 | 0.015073 | 0.015073 | 0.0 | 4.66 Comm | 0.0095534 | 0.0095534 | 0.0095534 | 0.0 | 2.95 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.10 Other | | 0.02753 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 585070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585070 -389.14681 -389.14681 -93.830439 -148.73873 15.403485 -148.15607 -389.14681 0 585100 -389.14783 -389.14783 5.7036565 23.4988 -13.146179 6.7583481 -389.14783 0 585200 -389.1479 -389.1479 3.1904178 3.3832327 8.8061106 -2.61809 -389.1479 0 585300 -389.14791 -389.14791 2.0800603 1.3335001 2.9252876 1.9813933 -389.14791 0 585400 -389.14791 -389.14791 1.9735524 0.37016925 3.189521 2.360967 -389.14791 0 585500 -389.14792 -389.14792 -0.30283374 2.5826618 -1.1066832 -2.3844798 -389.14792 0 585600 -389.14792 -389.14792 0.10893524 0.20495142 0.039615864 0.082238424 -389.14792 0 585700 -389.14792 -389.14792 0.015628172 -0.022953685 0.020258816 0.049579385 -389.14792 0 585800 -389.14792 -389.14792 0.0044056208 -0.050618551 -0.0026718797 0.066507293 -389.14792 0 585900 -389.14792 -389.14792 -0.00018267144 -0.00015549407 -4.5303097e-05 -0.00034721717 -389.14792 0 586000 -389.14792 -389.14792 -9.7172997e-09 -7.2664873e-08 -2.9136589e-08 7.2649562e-08 -389.14792 0 586100 -389.14792 -389.14792 -1.0768679e-08 -5.1105507e-08 -2.180119e-08 4.0600661e-08 -389.14792 0 586172 -389.14792 -389.14792 9.2576744e-09 1.1476365e-08 5.461088e-09 1.083557e-08 -389.14792 0 Loop time of 1.05091 on 1 procs for 1102 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.146809468 -389.147916953 -389.147916953 Force two-norm initial, final = 0.269404 2.59013e-11 Force max component initial, final = 0.179672 1.38624e-11 Final line search alpha, max atom move = 1 1.38624e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90623 | 0.90623 | 0.90623 | 0.0 | 86.23 Neigh | 0.022185 | 0.022185 | 0.022185 | 0.0 | 2.11 Comm | 0.030024 | 0.030024 | 0.030024 | 0.0 | 2.86 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.10 Other | | 0.09121 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 586172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586172 -389.17998 -389.17998 -125.60054 -176.54667 14.264709 -214.51965 -389.17998 0 586200 -389.18145 -389.18145 -7.2609307 -6.9569444 -6.441206 -8.3846416 -389.18145 0 586300 -389.1816 -389.1816 -0.17673125 -0.012510038 -0.17587019 -0.34181353 -389.1816 0 586400 -389.18161 -389.18161 -0.18330801 -0.26699971 -0.21089111 -0.072033205 -389.18161 0 586500 -389.18161 -389.18161 -0.23848007 -0.23405666 -0.25634969 -0.22503386 -389.18161 0 586600 -389.18161 -389.18161 0.013408527 0.0095734187 0.029780535 0.00087162826 -389.18161 0 586700 -389.18161 -389.18161 -0.00017056298 -0.00018594143 -1.3558581e-05 -0.00031218892 -389.18161 0 586800 -389.18161 -389.18161 -1.8968581e-06 1.2693841e-05 -4.4813981e-05 2.6429565e-05 -389.18161 0 586823 -389.18161 -389.18161 -8.4793749e-05 -4.8311394e-05 0.0001241071 -0.00033017695 -389.18161 0 Loop time of 0.632341 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.179983089 -389.18160563 -389.18160563 Force two-norm initial, final = 0.352108 4.31029e-07 Force max component initial, final = 0.259072 3.98745e-07 Final line search alpha, max atom move = 1 3.98745e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53237 | 0.53237 | 0.53237 | 0.0 | 84.19 Neigh | 0.027681 | 0.027681 | 0.027681 | 0.0 | 4.38 Comm | 0.018308 | 0.018308 | 0.018308 | 0.0 | 2.90 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.09 Other | | 0.05324 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 586823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586823 -389.21965 -389.21965 -144.18203 -183.83806 11.590251 -260.29827 -389.21965 0 586900 -389.22148 -389.22148 -2.7341704 -8.7222519 4.9644065 -4.4446657 -389.22148 0 587000 -389.22155 -389.22155 0.32619389 -0.16468863 0.61994803 0.52332228 -389.22155 0 587100 -389.22155 -389.22155 0.76321222 0.95247313 0.45112781 0.88603574 -389.22155 0 587200 -389.22155 -389.22155 -0.010992529 -0.055556869 -0.0880942 0.11067348 -389.22155 0 587300 -389.22155 -389.22155 0.0017560832 0.0082214435 -0.0019542796 -0.00099891415 -389.22155 0 587400 -389.22155 -389.22155 -1.8434506e-05 -1.1576895e-05 -3.3427073e-05 -1.0299549e-05 -389.22155 0 587500 -389.22155 -389.22155 3.7660356e-06 2.6516085e-06 2.9051637e-06 5.7413346e-06 -389.22155 0 587583 -389.22155 -389.22155 -3.5117891e-07 -4.0239611e-07 -3.1577689e-07 -3.3536375e-07 -389.22155 0 Loop time of 0.720473 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.219647697 -389.221547272 -389.221547272 Force two-norm initial, final = 0.401371 7.42901e-10 Force max component initial, final = 0.314267 4.85761e-10 Final line search alpha, max atom move = 1 4.85761e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62775 | 0.62775 | 0.62775 | 0.0 | 87.13 Neigh | 0.008414 | 0.008414 | 0.008414 | 0.0 | 1.17 Comm | 0.020439 | 0.020439 | 0.020439 | 0.0 | 2.84 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.10 Other | | 0.06299 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 587583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587583 -389.26312 -389.26312 -148.83699 -171.77088 8.3176968 -283.0578 -389.26312 0 587600 -389.26466 -389.26466 58.078673 52.06477 63.289932 58.881317 -389.26466 0 587700 -389.26498 -389.26498 -0.30141339 0.091119571 -0.71486336 -0.28049639 -389.26498 0 587800 -389.26498 -389.26498 -1.0771194 -0.91307835 -0.90774022 -1.4105397 -389.26498 0 587900 -389.26498 -389.26498 0.20626131 0.068972466 0.25836917 0.29144228 -389.26498 0 588000 -389.26498 -389.26498 0.0062755955 0.094517474 -0.012298174 -0.063392514 -389.26498 0 588100 -389.26498 -389.26498 0.00016658429 -0.0043262415 0.0044221945 0.00040379989 -389.26498 0 588102 -389.26498 -389.26498 0.0005691811 0.00071843668 0.00048989746 0.00049920916 -389.26498 0 Loop time of 0.524911 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263117564 -389.26497748 -389.26497748 Force two-norm initial, final = 0.415198 2.42612e-06 Force max component initial, final = 0.341638 8.66973e-07 Final line search alpha, max atom move = 1 8.66973e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44124 | 0.44124 | 0.44124 | 0.0 | 84.06 Neigh | 0.023564 | 0.023564 | 0.023564 | 0.0 | 4.49 Comm | 0.015303 | 0.015303 | 0.015303 | 0.0 | 2.92 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.10 Other | | 0.04415 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 588102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588102 -389.30633 -389.30633 -139.58967 -144.50517 6.6459766 -280.9098 -389.30633 0 588200 -389.30785 -389.30785 -3.0863196 -1.5669542 -8.6206555 0.9286509 -389.30785 0 588300 -389.30787 -389.30787 1.5691151 1.6578221 0.039754391 3.0097688 -389.30787 0 588400 -389.30787 -389.30787 0.42219316 0.74738582 -0.34255303 0.8617467 -389.30787 0 588500 -389.30787 -389.30787 0.055288701 0.053184196 0.05792853 0.054753378 -389.30787 0 588600 -389.30787 -389.30787 -0.0081434781 -0.0076756156 -0.0079206331 -0.0088341857 -389.30787 0 588700 -389.30787 -389.30787 -0.00035480784 -0.00016436915 -0.0001545585 -0.00074549587 -389.30787 0 588800 -389.30787 -389.30787 -2.1623909e-05 -2.3104056e-05 -1.8546623e-05 -2.3221049e-05 -389.30787 0 588900 -389.30787 -389.30787 -1.3451908e-07 -1.8215778e-07 -1.3499438e-07 -8.6405087e-08 -389.30787 0 588962 -389.30787 -389.30787 -3.7508424e-09 -2.8340813e-09 1.8398557e-09 -1.0258301e-08 -389.30787 0 Loop time of 0.838343 on 1 procs for 860 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 = -389.306331985 -389.307865875 -389.307865875 Force two-norm initial, final = 0.394486 1.43317e-11 Force max component initial, final = 0.338941 1.23783e-11 Final line search alpha, max atom move = 1 1.23783e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7098 | 0.7098 | 0.7098 | 0.0 | 84.67 Neigh | 0.032992 | 0.032992 | 0.032992 | 0.0 | 3.94 Comm | 0.024174 | 0.024174 | 0.024174 | 0.0 | 2.88 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.10 Other | | 0.07042 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 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 : 588962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588962 -389.34433 -389.34433 -119.15375 -109.48506 7.6222094 -255.59839 -389.34433 0 589000 -389.34528 -389.34528 -26.836686 -63.007445 -21.310455 3.8078421 -389.34528 0 589100 -389.34538 -389.34538 -3.044771 -1.6101727 -5.875086 -1.6490543 -389.34538 0 589200 -389.34538 -389.34538 -0.47773782 0.10979058 -0.72693839 -0.81606564 -389.34538 0 589300 -389.34538 -389.34538 -0.73495791 -0.16174175 -1.169472 -0.87366002 -389.34538 0 589400 -389.34538 -389.34538 -0.06056095 -0.12256774 -0.26655063 0.20743552 -389.34538 0 589500 -389.34538 -389.34538 -0.0070940786 -0.0055939036 -0.0054093352 -0.010278997 -389.34538 0 589600 -389.34538 -389.34538 0.00020867349 -0.00058658724 0.00046636524 0.00074624247 -389.34538 0 589700 -389.34538 -389.34538 -6.2055727e-05 -6.0081928e-05 -6.6004372e-05 -6.0080882e-05 -389.34538 0 589800 -389.34538 -389.34538 1.0500451e-06 9.8604464e-07 1.1961095e-06 9.6798099e-07 -389.34538 0 589900 -389.34538 -389.34538 -8.0808063e-10 -4.0817513e-09 7.1677203e-10 9.407374e-10 -389.34538 0 589987 -389.34538 -389.34538 -1.231468e-09 -4.9440153e-10 -1.7605175e-09 -1.4394848e-09 -389.34538 0 Loop time of 0.973452 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344329714 -389.345376737 -389.345376737 Force two-norm initial, final = 0.34536 5.42353e-12 Force max component initial, final = 0.308316 2.1229e-12 Final line search alpha, max atom move = 1 2.1229e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84131 | 0.84131 | 0.84131 | 0.0 | 86.43 Neigh | 0.018717 | 0.018717 | 0.018717 | 0.0 | 1.92 Comm | 0.027484 | 0.027484 | 0.027484 | 0.0 | 2.82 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.10 Other | | 0.08476 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 589987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589987 -389.37203 -389.37203 -91.799102 -75.755774 11.251758 -210.89329 -389.37203 0 590000 -389.37244 -389.37244 -1.1292679 -9.062611 -0.50443969 6.1792469 -389.37244 0 590100 -389.37258 -389.37258 8.1922705 8.6027087 7.0939859 8.8801169 -389.37258 0 590200 -389.37258 -389.37258 0.22679747 0.25324331 0.1939014 0.23324769 -389.37258 0 590300 -389.37258 -389.37258 0.0061889534 0.0021366293 0.014358895 0.002071336 -389.37258 0 590400 -389.37258 -389.37258 -0.00043330248 -0.00025989459 -0.00024315297 -0.00079685986 -389.37258 0 590500 -389.37258 -389.37258 2.2581301e-08 9.6477023e-08 2.589658e-08 -5.46297e-08 -389.37258 0 590600 -389.37258 -389.37258 5.0035774e-09 5.6683855e-09 6.9039967e-09 2.4383501e-09 -389.37258 0 590648 -389.37258 -389.37258 1.2587344e-09 1.2473055e-09 1.0953697e-09 1.4335279e-09 -389.37258 0 Loop time of 0.63973 on 1 procs for 661 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372028843 -389.372581506 -389.372581506 Force two-norm initial, final = 0.276175 3.96365e-12 Force max component initial, final = 0.254333 1.72896e-12 Final line search alpha, max atom move = 1 1.72896e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5451 | 0.5451 | 0.5451 | 0.0 | 85.21 Neigh | 0.020438 | 0.020438 | 0.020438 | 0.0 | 3.19 Comm | 0.018332 | 0.018332 | 0.018332 | 0.0 | 2.87 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.11 Other | | 0.05506 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 590648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590648 -389.38503 -389.38503 -60.052159 -47.751643 17.976233 -150.38107 -389.38503 0 590700 -389.3852 -389.3852 2.6563124 14.580237 -6.4098265 -0.20147374 -389.3852 0 590800 -389.38521 -389.38521 -0.97428463 2.6101962 -1.6222588 -3.9107913 -389.38521 0 590900 -389.38521 -389.38521 -0.036499506 -0.045881209 -0.031534066 -0.032083243 -389.38521 0 591000 -389.38521 -389.38521 -0.00053254035 -0.0027267224 0.0038561839 -0.0027270825 -389.38521 0 591100 -389.38521 -389.38521 -4.9360314e-07 -3.2832168e-06 5.7924126e-06 -3.9900052e-06 -389.38521 0 591200 -389.38521 -389.38521 1.1962332e-07 1.8520666e-07 1.272878e-07 4.6375506e-08 -389.38521 0 591295 -389.38521 -389.38521 8.8628066e-10 1.8865823e-09 2.0234667e-09 -1.251207e-09 -389.38521 0 Loop time of 0.632636 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 = -389.385030231 -389.385213336 -389.385213336 Force two-norm initial, final = 0.193079 5.45853e-12 Force max component initial, final = 0.181326 2.4394e-12 Final line search alpha, max atom move = 1 2.4394e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54646 | 0.54646 | 0.54646 | 0.0 | 86.38 Neigh | 0.011735 | 0.011735 | 0.011735 | 0.0 | 1.85 Comm | 0.018276 | 0.018276 | 0.018276 | 0.0 | 2.89 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.10 Other | | 0.05544 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 591295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591295 -389.38035 -389.38035 -23.899488 -24.381905 28.864436 -76.180995 -389.38035 0 591300 -389.38038 -389.38038 -18.802794 0.98410697 -46.187482 -11.205006 -389.38038 0 591400 -389.38039 -389.38039 -1.7930716 -0.69034925 -1.8617742 -2.8270913 -389.38039 0 591500 -389.38039 -389.38039 -0.79366854 -1.4191862 -1.2019251 0.24010564 -389.38039 0 591600 -389.38039 -389.38039 -0.47769226 -0.5282565 -0.22232037 -0.68249991 -389.38039 0 591700 -389.3804 -389.3804 -0.023090835 -0.052041212 0.064906531 -0.082137823 -389.3804 0 591800 -389.3804 -389.3804 -0.00019968613 -0.0013715397 0.00023203631 0.00054044502 -389.3804 0 591900 -389.3804 -389.3804 -5.8964696e-06 -5.7129062e-06 -6.2044465e-06 -5.772056e-06 -389.3804 0 592000 -389.3804 -389.3804 2.51217e-07 2.5060681e-07 3.5217789e-07 1.5086631e-07 -389.3804 0 592007 -389.3804 -389.3804 -8.576885e-10 2.0039159e-09 -1.47141e-09 -3.1055714e-09 -389.3804 0 Loop time of 0.675479 on 1 procs for 712 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 = -389.380351467 -389.380395203 -389.380395203 Force two-norm initial, final = 0.104316 1.96125e-11 Force max component initial, final = 0.0918476 3.90304e-12 Final line search alpha, max atom move = 1 3.90304e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59022 | 0.59022 | 0.59022 | 0.0 | 87.38 Neigh | 0.0053425 | 0.0053425 | 0.0053425 | 0.0 | 0.79 Comm | 0.019048 | 0.019048 | 0.019048 | 0.0 | 2.82 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.10 Other | | 0.06005 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 592007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592007 -389.35687 -389.35687 18.152059 -0.6802514 42.683995 12.452433 -389.35687 0 592100 -389.3571 -389.3571 1.2660926 1.6698563 1.5152724 0.61314917 -389.3571 0 592200 -389.3571 -389.3571 0.1330693 -0.13800287 0.38986377 0.14734699 -389.3571 0 592300 -389.3571 -389.3571 0.25876481 0.42883428 -0.23297898 0.58043911 -389.3571 0 592400 -389.3571 -389.3571 -0.072680467 -0.17738415 -0.074954987 0.034297733 -389.3571 0 592491 -389.3571 -389.3571 -5.2032089e-05 -8.2926705e-05 8.2022699e-06 -8.1371832e-05 -389.3571 0 Loop time of 0.446654 on 1 procs for 484 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 = -389.356873567 -389.357099833 -389.357099833 Force two-norm initial, final = 0.0763623 3.9874e-07 Force max component initial, final = 0.0514601 1.09727e-07 Final line search alpha, max atom move = 1 1.09727e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39039 | 0.39039 | 0.39039 | 0.0 | 87.40 Neigh | 0.0045567 | 0.0045567 | 0.0045567 | 0.0 | 1.02 Comm | 0.012405 | 0.012405 | 0.012405 | 0.0 | 2.78 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.10 Other | | 0.03879 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 592491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592491 -389.31562 -389.31562 67.426561 32.536636 57.594893 112.14816 -389.31562 0 592500 -389.31629 -389.31629 -69.914954 33.720169 -109.72925 -133.73578 -389.31629 0 592600 -389.31643 -389.31643 0.72465186 1.7284791 -1.7732548 2.2187313 -389.31643 0 592700 -389.31643 -389.31643 0.26378456 1.0503464 -0.12648364 -0.13250911 -389.31643 0 592800 -389.31643 -389.31643 0.2888496 0.34018735 -0.30881003 0.83517149 -389.31643 0 592900 -389.31643 -389.31643 0.069336569 0.22577696 -0.017644709 -0.00012254711 -389.31643 0 593000 -389.31643 -389.31643 0.00038749481 0.00040848521 0.00038794496 0.00036605428 -389.31643 0 593063 -389.31643 -389.31643 0.00011424032 -7.9775837e-05 0.0002873196 0.00013517722 -389.31643 0 Loop time of 0.555215 on 1 procs for 572 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 = -389.315616314 -389.316431261 -389.316431261 Force two-norm initial, final = 0.182149 3.95248e-07 Force max component initial, final = 0.135213 3.46437e-07 Final line search alpha, max atom move = 1 3.46437e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47357 | 0.47357 | 0.47357 | 0.0 | 85.29 Neigh | 0.016725 | 0.016725 | 0.016725 | 0.0 | 3.01 Comm | 0.016111 | 0.016111 | 0.016111 | 0.0 | 2.90 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.10 Other | | 0.04815 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 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 : 593063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593063 -389.2601 -389.2601 120.64986 74.923426 71.15735 215.8688 -389.2601 0 593100 -389.26179 -389.26179 -19.844416 -9.8108852 -7.02095 -42.701413 -389.26179 0 593200 -389.26193 -389.26193 5.1124194 8.4274264 4.5790289 2.3308028 -389.26193 0 593300 -389.26194 -389.26194 -1.1150813 -3.8683958 1.3588467 -0.83569481 -389.26194 0 593400 -389.26194 -389.26194 -0.29755129 -1.0176228 -0.37222409 0.49719301 -389.26194 0 593500 -389.26194 -389.26194 -0.1644547 -0.18208543 -0.1919099 -0.11936876 -389.26194 0 593600 -389.26194 -389.26194 -0.052021396 -0.046598067 -0.055894348 -0.053571773 -389.26194 0 593700 -389.26194 -389.26194 -0.045978726 -0.047317443 -0.027810605 -0.06280813 -389.26194 0 593800 -389.26194 -389.26194 -0.00012518028 0.00013027713 -0.0030683554 0.0025625374 -389.26194 0 593900 -389.26194 -389.26194 0.00056516812 0.00052084281 0.00057328043 0.00060138114 -389.26194 0 593919 -389.26194 -389.26194 -1.1886589e-06 -1.2282136e-05 1.1770566e-05 -3.054407e-06 -389.26194 0 Loop time of 0.841019 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.260095033 -389.261938331 -389.261938331 Force two-norm initial, final = 0.315865 3.78188e-08 Force max component initial, final = 0.260302 1.48152e-08 Final line search alpha, max atom move = 1 1.48152e-08 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69669 | 0.69669 | 0.69669 | 0.0 | 82.84 Neigh | 0.047569 | 0.047569 | 0.047569 | 0.0 | 5.66 Comm | 0.025939 | 0.025939 | 0.025939 | 0.0 | 3.08 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.10 Other | | 0.06982 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 103 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 : 593919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593919 -389.19621 -389.19621 173.17186 123.08974 80.930226 315.49562 -389.19621 0 594000 -389.19937 -389.19937 -56.99789 -54.179956 -64.298331 -52.515383 -389.19937 0 594100 -389.19946 -389.19946 -1.0387019 -1.7757057 -1.3977234 0.057323183 -389.19946 0 594200 -389.19946 -389.19946 -1.994196 -2.2147469 -1.4495955 -2.3182455 -389.19946 0 594300 -389.19946 -389.19946 -0.16160497 -0.30097897 0.049469144 -0.2333051 -389.19946 0 594400 -389.19946 -389.19946 0.010377657 0.09513992 -0.1099286 0.045921651 -389.19946 0 594500 -389.19946 -389.19946 0.0015045394 0.0039593052 0.013568117 -0.013013804 -389.19946 0 594600 -389.19946 -389.19946 0.0063431024 0.0031735643 0.009529706 0.006326037 -389.19946 0 594700 -389.19946 -389.19946 5.387432e-06 2.2336824e-06 -1.312342e-06 1.5240956e-05 -389.19946 0 594800 -389.19946 -389.19946 5.7074457e-10 -5.4856841e-10 4.533516e-10 1.8074505e-09 -389.19946 0 594900 -389.19946 -389.19946 -1.537529e-08 -1.5752002e-08 -1.6349814e-08 -1.4024053e-08 -389.19946 0 595000 -389.19946 -389.19946 6.3000683e-11 -1.1699461e-10 -4.3371161e-10 7.3970827e-10 -389.19946 0 595026 -389.19946 -389.19946 4.0091563e-10 -5.7833965e-10 -6.282972e-11 1.8439163e-09 -389.19946 0 Loop time of 1.15369 on 1 procs for 1107 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 = -389.196209911 -389.199460697 -389.199460697 Force two-norm initial, final = 0.449076 2.46691e-12 Force max component initial, final = 0.380535 2.22393e-12 Final line search alpha, max atom move = 1 2.22393e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96568 | 0.96568 | 0.96568 | 0.0 | 83.70 Neigh | 0.052597 | 0.052597 | 0.052597 | 0.0 | 4.56 Comm | 0.033965 | 0.033965 | 0.033965 | 0.0 | 2.94 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.10 Other | | 0.1001 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 117 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595026 -389.13155 -389.13155 220.68687 174.57638 85.10121 402.38303 -389.13155 0 595100 -389.13615 -389.13615 -9.971054 -10.280916 -9.6058898 -10.026356 -389.13615 0 595200 -389.13639 -389.13639 -1.5735225 -1.1850664 -2.5716252 -0.96387583 -389.13639 0 595300 -389.13639 -389.13639 0.13632195 -0.38262271 0.67846399 0.11312457 -389.13639 0 595400 -389.13639 -389.13639 0.041471842 0.24675798 0.058348189 -0.18069064 -389.13639 0 595500 -389.13639 -389.13639 0.030891473 0.079234031 0.0065210682 0.0069193211 -389.13639 0 595600 -389.13639 -389.13639 0.21433346 0.2717754 0.28297079 0.088254187 -389.13639 0 595700 -389.13639 -389.13639 0.067931418 0.091479017 0.082369662 0.029945573 -389.13639 0 595800 -389.13639 -389.13639 0.00028695836 -1.523447e-05 7.1361087e-05 0.00080474847 -389.13639 0 595900 -389.13639 -389.13639 1.8176607e-05 1.4902774e-05 2.9076654e-05 1.0550392e-05 -389.13639 0 595948 -389.13639 -389.13639 1.760146e-05 4.2350237e-05 9.7378699e-06 7.1627256e-07 -389.13639 0 Loop time of 0.903895 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.131547252 -389.136389463 -389.136389463 Force two-norm initial, final = 0.568691 5.31271e-08 Force max component initial, final = 0.485524 5.1129e-08 Final line search alpha, max atom move = 1 5.1129e-08 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76972 | 0.76972 | 0.76972 | 0.0 | 85.16 Neigh | 0.030538 | 0.030538 | 0.030538 | 0.0 | 3.38 Comm | 0.025836 | 0.025836 | 0.025836 | 0.0 | 2.86 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.11 Other | | 0.07669 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 595948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595948 -389.10658 -389.10658 169.07359 58.778597 125.16098 323.28119 -389.10658 0 596000 -389.1083 -389.1083 47.493661 34.327442 63.041626 45.111915 -389.1083 0 596100 -389.10844 -389.10844 -0.32665691 -0.17670861 -0.34186486 -0.46139726 -389.10844 0 596200 -389.10844 -389.10844 -0.0012464385 0.022437133 -0.011548331 -0.014628118 -389.10844 0 596300 -389.10844 -389.10844 -0.00085645624 -1.128366e-05 0.00045686585 -0.0030149509 -389.10844 0 596400 -389.10844 -389.10844 -1.5355032e-08 5.359959e-08 2.7996122e-07 -3.7962591e-07 -389.10844 0 596467 -389.10844 -389.10844 2.2987889e-09 -1.5765116e-09 -7.4615085e-09 1.5934387e-08 -389.10844 0 Loop time of 0.525474 on 1 procs for 519 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106576274 -389.108441164 -389.108441164 Force two-norm initial, final = 0.434454 2.59845e-11 Force max component initial, final = 0.390286 1.92357e-11 Final line search alpha, max atom move = 1 1.92357e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.435 | 0.435 | 0.435 | 0.0 | 82.78 Neigh | 0.030812 | 0.030812 | 0.030812 | 0.0 | 5.86 Comm | 0.015633 | 0.015633 | 0.015633 | 0.0 | 2.98 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.10 Other | | 0.04341 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 596467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596467 -389.04864 -389.04864 284.23501 250.3256 97.896693 504.48273 -389.04864 0 596500 -389.05519 -389.05519 -5.6568674 -31.039312 -51.107312 65.176022 -389.05519 0 596600 -389.056 -389.056 -22.582307 -23.390795 -32.748664 -11.607462 -389.056 0 596700 -389.05603 -389.05603 0.70240442 0.69338202 0.78433059 0.62950067 -389.05603 0 596800 -389.05603 -389.05603 -0.64597691 -0.41822787 -1.0201168 -0.499586 -389.05603 0 596900 -389.05603 -389.05603 -0.01401983 -0.0063411884 -0.016259682 -0.019458619 -389.05603 0 597000 -389.05603 -389.05603 -4.7107006e-05 -4.3299967e-05 -7.0316326e-05 -2.7704725e-05 -389.05603 0 597100 -389.05603 -389.05603 2.1444278e-07 -8.021812e-07 2.2072601e-08 1.4234369e-06 -389.05603 0 597200 -389.05603 -389.05603 -1.1364493e-07 -1.1659134e-07 -1.2196333e-07 -1.0238011e-07 -389.05603 0 597241 -389.05603 -389.05603 8.2333195e-08 3.7569062e-08 1.5827129e-07 5.1159237e-08 -389.05603 0 Loop time of 0.791255 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 = -389.048637016 -389.05602761 -389.05602761 Force two-norm initial, final = 0.719662 2.08764e-10 Force max component initial, final = 0.60928 1.9131e-10 Final line search alpha, max atom move = 1 1.9131e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6556 | 0.6556 | 0.6556 | 0.0 | 82.86 Neigh | 0.045793 | 0.045793 | 0.045793 | 0.0 | 5.79 Comm | 0.023414 | 0.023414 | 0.023414 | 0.0 | 2.96 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.09 Other | | 0.06554 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597241 -389.01109 -389.01109 302.50703 292.41129 86.808489 528.3013 -389.01109 0 597300 -389.01847 -389.01847 -1.8570028 30.14173 -27.862911 -7.8498278 -389.01847 0 597400 -389.01878 -389.01878 3.8939752 -2.4014361 12.066327 2.0170349 -389.01878 0 597500 -389.01884 -389.01884 5.0546125 1.217663 1.2014779 12.744697 -389.01884 0 597600 -389.01886 -389.01886 2.9188495 -2.6811881 6.67268 4.7650565 -389.01886 0 597700 -389.01888 -389.01888 0.88260602 1.5152239 1.2309749 -0.098380762 -389.01888 0 597800 -389.01888 -389.01888 0.37641002 0.37255078 0.31212229 0.44455698 -389.01888 0 597900 -389.01888 -389.01888 0.20181134 0.18837968 0.22036702 0.19668732 -389.01888 0 597967 -389.01888 -389.01888 0.00202687 0.0054720791 0.0011262208 -0.00051768998 -389.01888 0 Loop time of 0.807676 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 = -389.011086002 -389.018876029 -389.018876029 Force two-norm initial, final = 0.762813 3.90921e-05 Force max component initial, final = 0.638518 1.24009e-05 Final line search alpha, max atom move = 1 1.24009e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6213 | 0.6213 | 0.6213 | 0.0 | 76.93 Neigh | 0.096517 | 0.096517 | 0.096517 | 0.0 | 11.95 Comm | 0.026137 | 0.026137 | 0.026137 | 0.0 | 3.24 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.09 Other | | 0.06286 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 222 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597967 -388.99126 -388.99126 296.14757 310.40139 70.058165 507.98314 -388.99126 0 598000 -388.9968 -388.9968 70.826429 85.671129 51.327274 75.480884 -388.9968 0 598100 -388.99803 -388.99803 1.1111632 -0.17507974 2.096738 1.4118315 -388.99803 0 598200 -388.99805 -388.99805 -2.6330143 0.12997279 -6.107534 -1.9214817 -388.99805 0 598300 -388.99805 -388.99805 -0.49682721 0.034972072 -1.0850979 -0.44035578 -388.99805 0 598400 -388.99805 -388.99805 -0.0056368928 0.0047687037 -0.070347001 0.048667619 -388.99805 0 598500 -388.99805 -388.99805 -0.0015516139 0.0057141624 -0.0030801237 -0.0072888803 -388.99805 0 598534 -388.99805 -388.99805 -0.00058403395 -0.001495279 0.0012712917 -0.0015281146 -388.99805 0 Loop time of 0.570009 on 1 procs for 567 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 = -388.991258921 -388.998051059 -388.998051059 Force two-norm initial, final = 0.745563 3.02361e-06 Force max component initial, final = 0.614456 1.84835e-06 Final line search alpha, max atom move = 1 1.84835e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47316 | 0.47316 | 0.47316 | 0.0 | 83.01 Neigh | 0.032029 | 0.032029 | 0.032029 | 0.0 | 5.62 Comm | 0.016929 | 0.016929 | 0.016929 | 0.0 | 2.97 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.04723 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 598534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598534 -388.98578 -388.98578 264.1709 297.10852 50.545965 444.85823 -388.98578 0 598600 -388.99033 -388.99033 -2.6511943 -7.9326578 2.7444795 -2.7654046 -388.99033 0 598700 -388.99058 -388.99058 -0.37462798 -3.836735 0.38613147 2.3267196 -388.99058 0 598800 -388.99058 -388.99058 -0.55052165 -0.44052872 -0.62768025 -0.58335596 -388.99058 0 598900 -388.99058 -388.99058 0.0091765665 0.0093742546 0.010235814 0.007919631 -388.99058 0 599000 -388.99058 -388.99058 3.9169289e-08 -3.2520291e-07 4.2541809e-07 1.7292688e-08 -388.99058 0 599081 -388.99058 -388.99058 -4.8238822e-08 -7.1474467e-08 -3.6918628e-08 -3.6323372e-08 -388.99058 0 Loop time of 0.569373 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985775892 -388.99058233 -388.99058233 Force two-norm initial, final = 0.665662 1.08089e-10 Force max component initial, final = 0.538517 8.6561e-11 Final line search alpha, max atom move = 1 8.6561e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46788 | 0.46788 | 0.46788 | 0.0 | 82.17 Neigh | 0.036352 | 0.036352 | 0.036352 | 0.0 | 6.38 Comm | 0.017007 | 0.017007 | 0.017007 | 0.0 | 2.99 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.10 Other | | 0.04746 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 599081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599081 -388.98867 -388.98867 211.08509 253.45503 30.870445 348.9298 -388.98867 0 599100 -388.99077 -388.99077 239.22664 291.18222 210.64252 215.85517 -388.99077 0 599200 -388.99137 -388.99137 3.7338319 7.9568111 -0.35548766 3.6001722 -388.99137 0 599300 -388.99138 -388.99138 -0.13874872 -0.19052962 0.62988954 -0.85560608 -388.99138 0 599400 -388.99138 -388.99138 0.023865852 0.29132257 -0.11628652 -0.10343849 -388.99138 0 599500 -388.99138 -388.99138 0.11662274 0.12524465 0.10594365 0.11867992 -388.99138 0 599600 -388.99138 -388.99138 0.0083811224 0.010845271 0.016773637 -0.0024755408 -388.99138 0 599700 -388.99138 -388.99138 1.8149379e-05 4.6463371e-05 1.5783007e-05 -7.7982413e-06 -388.99138 0 599800 -388.99138 -388.99138 1.4611121e-08 -1.4926686e-07 -1.4203523e-07 3.3513546e-07 -388.99138 0 599900 -388.99138 -388.99138 -1.6995167e-08 -2.0244178e-08 -1.0105749e-08 -2.0635572e-08 -388.99138 0 599931 -388.99138 -388.99138 7.6387702e-09 1.4768443e-09 1.4209292e-08 7.2301748e-09 -388.99138 0 Loop time of 0.834471 on 1 procs for 850 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988674137 -388.991383273 -388.991383273 Force two-norm initial, final = 0.534066 2.34671e-11 Force max component initial, final = 0.422669 1.72239e-11 Final line search alpha, max atom move = 1 1.72239e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71067 | 0.71067 | 0.71067 | 0.0 | 85.16 Neigh | 0.027882 | 0.027882 | 0.027882 | 0.0 | 3.34 Comm | 0.023905 | 0.023905 | 0.023905 | 0.0 | 2.86 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.09 Other | | 0.07105 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 599931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599931 -388.99432 -388.99432 146.02433 188.10029 12.766582 237.20611 -388.99432 0 600000 -388.99541 -388.99541 5.6306422 9.5768903 0.61801995 6.6970164 -388.99541 0 600100 -388.99546 -388.99546 1.0354581 -1.3281243 1.9836072 2.4508915 -388.99546 0 600200 -388.99547 -388.99547 1.4655501 3.2629159 1.4647543 -0.33101986 -388.99547 0 600300 -388.99547 -388.99547 -0.15088638 -0.15912102 0.024306284 -0.3178444 -388.99547 0 600400 -388.99547 -388.99547 0.0028791131 -0.051967779 0.039694365 0.020910754 -388.99547 0 600500 -388.99547 -388.99547 0.00039430235 -0.00055093159 0.0013805045 0.00035333413 -388.99547 0 600519 -388.99547 -388.99547 -0.00069186398 -0.00037823556 -0.00085599901 -0.00084135737 -388.99547 0 Loop time of 0.575932 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994320093 -388.995471056 -388.995471056 Force two-norm initial, final = 0.373331 1.5794e-06 Force max component initial, final = 0.287475 1.03788e-06 Final line search alpha, max atom move = 1 1.03788e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48611 | 0.48611 | 0.48611 | 0.0 | 84.40 Neigh | 0.024503 | 0.024503 | 0.024503 | 0.0 | 4.25 Comm | 0.01678 | 0.01678 | 0.01678 | 0.0 | 2.91 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.09 Other | | 0.04789 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 600519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600519 -388.999 -388.999 76.314172 110.23215 -3.4499466 122.16031 -388.999 0 600600 -388.99926 -388.99926 4.2794572 6.7391856 8.009903 -1.9107172 -388.99926 0 600700 -388.99927 -388.99927 0.81823664 1.6227205 -0.60633473 1.4383242 -388.99927 0 600800 -388.99927 -388.99927 0.89579766 -0.52396686 0.84549082 2.365869 -388.99927 0 600900 -388.99927 -388.99927 0.26897888 -0.043920737 0.72262543 0.12823194 -388.99927 0 601000 -388.99927 -388.99927 0.22917989 0.63146217 -0.078976387 0.1350539 -388.99927 0 601100 -388.99927 -388.99927 -0.051826369 -0.12722235 -0.22320901 0.19495225 -388.99927 0 601200 -388.99927 -388.99927 -0.13594193 -0.27779942 -0.097294689 -0.032731675 -388.99927 0 601300 -388.99927 -388.99927 0.0025562812 0.0019241927 0.0022817644 0.0034628863 -388.99927 0 601400 -388.99927 -388.99927 1.8342299e-05 1.6743236e-05 -3.5367449e-05 7.365111e-05 -388.99927 0 601500 -388.99927 -388.99927 8.875029e-08 1.9772672e-08 1.1434434e-07 1.3213385e-07 -388.99927 0 601547 -388.99927 -388.99927 3.585063e-09 8.9413945e-09 1.9300508e-09 -1.1625625e-10 -388.99927 0 Loop time of 1.03014 on 1 procs for 1028 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998996809 -388.999269055 -388.999269055 Force two-norm initial, final = 0.202025 1.83938e-11 Force max component initial, final = 0.148096 1.08404e-11 Final line search alpha, max atom move = 1 1.08404e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88414 | 0.88414 | 0.88414 | 0.0 | 85.83 Neigh | 0.027579 | 0.027579 | 0.027579 | 0.0 | 2.68 Comm | 0.029175 | 0.029175 | 0.029175 | 0.0 | 2.83 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.10 Other | | 0.08798 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 601547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601547 -389.00088 -389.00088 5.0683132 26.156395 -18.070241 7.1187858 -389.00088 0 601600 -389.00088 -389.00088 0.049858951 -0.064117661 0.055150491 0.15854402 -389.00088 0 601700 -389.00088 -389.00088 0.00037736786 0.0017861948 -0.00032270916 -0.00033138209 -389.00088 0 601800 -389.00088 -389.00088 4.7264239e-06 1.9945176e-05 -2.238289e-06 -3.5276159e-06 -389.00088 0 601900 -389.00088 -389.00088 -5.9434158e-08 8.0471301e-08 -5.780199e-08 -2.0097179e-07 -389.00088 0 601904 -389.00088 -389.00088 3.8017397e-08 3.1950509e-08 4.9511489e-08 3.2590191e-08 -389.00088 0 Loop time of 0.335082 on 1 procs for 357 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 = -389.000882444 -389.000884126 -389.000884126 Force two-norm initial, final = 0.039608 9.40142e-11 Force max component initial, final = 0.0317145 6.00348e-11 Final line search alpha, max atom move = 1 6.00348e-11 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29669 | 0.29669 | 0.29669 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089831 | 0.0089831 | 0.0089831 | 0.0 | 2.68 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.09 Other | | 0.029 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601904 -388.99983 -388.99983 -64.666018 -58.117832 -31.934864 -103.94536 -388.99983 0 602000 -389.0001 -389.0001 -0.56717223 -1.2127132 -3.0944219 2.6056185 -389.0001 0 602100 -389.0001 -389.0001 0.0590873 0.10052413 0.072468152 0.0042696164 -389.0001 0 602200 -389.0001 -389.0001 0.011251113 0.0073905952 0.022854809 0.0035079348 -389.0001 0 602300 -389.0001 -389.0001 2.9940885e-05 3.0018581e-05 3.0143815e-05 2.9660259e-05 -389.0001 0 602400 -389.0001 -389.0001 4.6316954e-08 -1.8456681e-08 -2.6608974e-07 4.2349728e-07 -389.0001 0 602427 -389.0001 -389.0001 3.2456118e-09 4.4419029e-09 2.0614237e-09 3.2335088e-09 -389.0001 0 Loop time of 0.508962 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999825922 -389.000101704 -389.000101704 Force two-norm initial, final = 0.1536 1.12012e-11 Force max component initial, final = 0.126034 5.38516e-12 Final line search alpha, max atom move = 1 5.38516e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43669 | 0.43669 | 0.43669 | 0.0 | 85.80 Neigh | 0.014824 | 0.014824 | 0.014824 | 0.0 | 2.91 Comm | 0.014467 | 0.014467 | 0.014467 | 0.0 | 2.84 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.10 Other | | 0.04237 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 38 Dangerous builds = 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 : 602427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602427 -388.99732 -388.99732 -131.4482 -137.67957 -45.491817 -211.17321 -388.99732 0 602500 -388.99838 -388.99838 -12.801742 -31.73487 5.2215852 -11.89194 -388.99838 0 602600 -388.99841 -388.99841 -1.1448385 -1.5472576 -4.1708502 2.2835923 -388.99841 0 602700 -388.99841 -388.99841 0.88788295 0.74637428 1.1511976 0.76607695 -388.99841 0 602800 -388.99841 -388.99841 0.010931682 0.0066083184 0.018363119 0.0078236084 -388.99841 0 602900 -388.99841 -388.99841 8.1481678e-05 -0.0017075794 -0.00055193698 0.0025039614 -388.99841 0 603000 -388.99841 -388.99841 8.7445742e-08 -3.2134132e-07 8.5281599e-08 4.9839695e-07 -388.99841 0 603100 -388.99841 -388.99841 5.9509258e-09 -1.2563999e-07 6.2544114e-08 8.0948656e-08 -388.99841 0 603154 -388.99841 -388.99841 4.9035935e-08 6.8319736e-08 1.5861783e-08 6.2926287e-08 -388.99841 0 Loop time of 0.74716 on 1 procs for 727 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 = -388.997321036 -388.99840683 -388.99840683 Force two-norm initial, final = 0.317856 1.15367e-10 Force max component initial, final = 0.256011 8.2808e-11 Final line search alpha, max atom move = 1 8.2808e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63745 | 0.63745 | 0.63745 | 0.0 | 85.32 Neigh | 0.023816 | 0.023816 | 0.023816 | 0.0 | 3.19 Comm | 0.020976 | 0.020976 | 0.020976 | 0.0 | 2.81 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.10 Other | | 0.06404 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603154 -388.99652 -388.99652 -194.47513 -208.19482 -59.295582 -315.93497 -388.99652 0 603200 -388.9988 -388.9988 -19.555042 -1.3820025 -37.685365 -19.597759 -388.9988 0 603300 -388.99897 -388.99897 7.8829505 16.243923 1.3653582 6.0395709 -388.99897 0 603400 -388.99898 -388.99898 2.4679885 3.1521599 0.23808765 4.0137178 -388.99898 0 603500 -388.99899 -388.99899 1.2929429 0.62436892 2.3439375 0.91052225 -388.99899 0 603600 -388.999 -388.999 -0.5457344 -0.71335115 -0.96016029 0.036308247 -388.999 0 603700 -388.999 -388.999 -0.28681236 -0.040853903 -0.57246286 -0.2471203 -388.999 0 603800 -388.999 -388.999 -0.23463784 -0.45696591 -0.24641743 -0.00053018615 -388.999 0 603900 -388.999 -388.999 0.0035756471 0.0064513387 0.0033760113 0.00089959124 -388.999 0 604000 -388.999 -388.999 2.0712981e-06 -1.0500463e-05 -3.8839216e-06 2.0598279e-05 -388.999 0 604100 -388.999 -388.999 -7.9750649e-07 -2.652005e-06 4.3360282e-06 -4.0765426e-06 -388.999 0 604200 -388.999 -388.999 -2.7395334e-08 -4.7309785e-08 -1.5118045e-08 -1.975817e-08 -388.999 0 604300 -388.999 -388.999 1.3836072e-09 1.9076106e-09 6.6639343e-09 -4.4207233e-09 -388.999 0 604314 -388.999 -388.999 3.4226667e-09 3.5057214e-09 3.4770155e-09 3.2852631e-09 -388.999 0 Loop time of 1.10295 on 1 procs for 1160 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 = -388.996517631 -388.998995839 -388.998995839 Force two-norm initial, final = 0.474901 8.42772e-12 Force max component initial, final = 0.382905 4.24744e-12 Final line search alpha, max atom move = 1 4.24744e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94603 | 0.94603 | 0.94603 | 0.0 | 85.77 Neigh | 0.029716 | 0.029716 | 0.029716 | 0.0 | 2.69 Comm | 0.031457 | 0.031457 | 0.031457 | 0.0 | 2.85 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.10 Other | | 0.09441 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 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 : 604314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604314 -389.00213 -389.00213 -252.75158 -265.83646 -74.403537 -418.01475 -389.00213 0 604400 -389.00652 -389.00652 -4.9396662 3.4509208 -13.491992 -4.777928 -389.00652 0 604500 -389.00659 -389.00659 -1.596187 -0.85866643 -3.0170028 -0.91289181 -389.00659 0 604600 -389.00659 -389.00659 -0.96773225 -2.0515865 -0.51773893 -0.33387131 -389.00659 0 604700 -389.00659 -389.00659 0.15570021 0.13938154 0.16511991 0.16259918 -389.00659 0 604800 -389.00659 -389.00659 0.01713528 0.058388132 0.015615491 -0.022597783 -389.00659 0 604820 -389.00659 -389.00659 0.031177348 0.030113986 0.019207737 0.044210322 -389.00659 0 Loop time of 0.532333 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002133641 -389.006590843 -389.006590843 Force two-norm initial, final = 0.621295 0.000103479 Force max component initial, final = 0.506394 5.3557e-05 Final line search alpha, max atom move = 1 5.3557e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44164 | 0.44164 | 0.44164 | 0.0 | 82.96 Neigh | 0.030247 | 0.030247 | 0.030247 | 0.0 | 5.68 Comm | 0.015649 | 0.015649 | 0.015649 | 0.0 | 2.94 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.09 Other | | 0.04423 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 604820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604820 -389.01993 -389.01993 -302.92216 -304.8487 -91.012734 -512.90504 -389.01993 0 604900 -389.02654 -389.02654 27.437199 24.039871 31.172786 27.098942 -389.02654 0 605000 -389.02669 -389.02669 0.57209009 0.20774161 0.20979956 1.2987291 -389.02669 0 605100 -389.02669 -389.02669 0.045772445 0.058706044 0.05199406 0.026617233 -389.02669 0 605200 -389.02669 -389.02669 7.7625215e-06 0.00758925 0.02038714 -0.027953103 -389.02669 0 605300 -389.02669 -389.02669 0.0031071623 0.0061286425 -0.0011914755 0.0043843198 -389.02669 0 605328 -389.02669 -389.02669 1.9283529e-05 6.9961515e-06 -2.8942147e-05 7.9796583e-05 -389.02669 0 Loop time of 0.534423 on 1 procs for 508 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 = -389.019926669 -389.026688016 -389.026688016 Force two-norm initial, final = 0.749004 3.14063e-07 Force max component initial, final = 0.620963 9.66084e-08 Final line search alpha, max atom move = 1 9.66084e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44245 | 0.44245 | 0.44245 | 0.0 | 82.79 Neigh | 0.031455 | 0.031455 | 0.031455 | 0.0 | 5.89 Comm | 0.015853 | 0.015853 | 0.015853 | 0.0 | 2.97 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.10 Other | | 0.04404 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 : 605328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605328 -389.05513 -389.05513 -337.6818 -317.91682 -106.81958 -588.30901 -389.05513 0 605400 -389.0634 -389.0634 25.768817 63.279315 -14.10482 28.131955 -389.0634 0 605500 -389.06373 -389.06373 -1.6540343 -1.7366187 -2.622196 -0.6032881 -389.06373 0 605600 -389.06373 -389.06373 -1.6621268 -2.0149134 0.18418601 -3.155653 -389.06373 0 605700 -389.06373 -389.06373 1.7341454 1.2143767 1.9551364 2.032923 -389.06373 0 605800 -389.06373 -389.06373 0.91415667 1.208276 0.26536365 1.2688304 -389.06373 0 605900 -389.06373 -389.06373 0.57337947 1.0595233 0.38996058 0.27065449 -389.06373 0 606000 -389.06373 -389.06373 0.13161827 0.27266181 0.0057937708 0.11639924 -389.06373 0 606100 -389.06373 -389.06373 0.0019271979 0.0010720191 0.0036609924 0.0010485822 -389.06373 0 606200 -389.06373 -389.06373 5.7230916e-06 4.9289755e-06 -5.9850543e-06 1.8225354e-05 -389.06373 0 606270 -389.06373 -389.06373 -2.6528639e-05 -1.6156051e-05 -2.7191006e-05 -3.6238859e-05 -389.06373 0 Loop time of 0.958274 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055127495 -389.063734196 -389.063734196 Force two-norm initial, final = 0.841033 5.84561e-08 Force max component initial, final = 0.711708 4.38415e-08 Final line search alpha, max atom move = 1 4.38415e-08 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79627 | 0.79627 | 0.79627 | 0.0 | 83.09 Neigh | 0.054331 | 0.054331 | 0.054331 | 0.0 | 5.67 Comm | 0.028149 | 0.028149 | 0.028149 | 0.0 | 2.94 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.09 Other | | 0.07848 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 118 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 : 606270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606270 -389.10951 -389.10951 -348.76543 -300.95041 -117.34393 -628.00195 -389.10951 0 606300 -389.11747 -389.11747 -80.175511 -177.54353 30.961185 -93.944183 -389.11747 0 606400 -389.11861 -389.11861 -0.074590825 1.0916916 -1.0896312 -0.22583288 -389.11861 0 606500 -389.11862 -389.11862 -0.57708816 0.23532554 -2.1861383 0.21954831 -389.11862 0 606600 -389.11862 -389.11862 -0.47792856 -0.73849973 -0.37404313 -0.32124283 -389.11862 0 606700 -389.11862 -389.11862 0.23707517 0.19457241 0.30845154 0.20820157 -389.11862 0 606800 -389.11862 -389.11862 0.0035802834 0.013935891 -0.015749696 0.012554655 -389.11862 0 606900 -389.11862 -389.11862 0.0105275 0.0083140975 0.013797144 0.0094712598 -389.11862 0 606962 -389.11862 -389.11862 0.01051974 0.0081816791 0.012143041 0.0112345 -389.11862 0 Loop time of 0.697225 on 1 procs for 692 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 = -389.109507672 -389.118619759 -389.118619759 Force two-norm initial, final = 0.87785 2.27481e-05 Force max component initial, final = 0.759081 1.46633e-05 Final line search alpha, max atom move = 1 1.46633e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58863 | 0.58863 | 0.58863 | 0.0 | 84.43 Neigh | 0.029403 | 0.029403 | 0.029403 | 0.0 | 4.22 Comm | 0.020018 | 0.020018 | 0.020018 | 0.0 | 2.87 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.10 Other | | 0.05838 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606962 -389.17938 -389.17938 -334.86623 -259.24785 -119.91834 -625.43251 -389.17938 0 607000 -389.18677 -389.18677 7.5698311 46.338398 -24.944251 1.3153458 -389.18677 0 607100 -389.18749 -389.18749 -0.40123258 -33.86187 27.361438 5.2967342 -389.18749 0 607200 -389.18752 -389.18752 0.43164161 0.54451968 0.431867 0.31853816 -389.18752 0 607300 -389.18753 -389.18753 0.16051992 0.16655763 0.28497862 0.030023524 -389.18753 0 607400 -389.18753 -389.18753 -0.0081832753 -0.034985469 0.01196915 -0.0015335072 -389.18753 0 607500 -389.18753 -389.18753 0.0016295744 0.0019311979 0.0012818437 0.0016756817 -389.18753 0 607600 -389.18753 -389.18753 1.4383357e-07 2.0189044e-07 1.2569622e-07 1.0391404e-07 -389.18753 0 607700 -389.18753 -389.18753 -6.6806646e-09 -1.6328971e-08 -1.2772878e-08 9.0598548e-09 -389.18753 0 607756 -389.18753 -389.18753 9.413171e-10 9.4953087e-09 -5.6360207e-09 -1.0353367e-09 -389.18753 0 Loop time of 0.788591 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.179380405 -389.187525887 -389.187525887 Force two-norm initial, final = 0.855178 1.48186e-11 Force max component initial, final = 0.75534 1.14587e-11 Final line search alpha, max atom move = 1 1.14587e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66418 | 0.66418 | 0.66418 | 0.0 | 84.22 Neigh | 0.035792 | 0.035792 | 0.035792 | 0.0 | 4.54 Comm | 0.02271 | 0.02271 | 0.02271 | 0.0 | 2.88 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.09 Other | | 0.06501 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 83 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607756 -389.25672 -389.25672 -300.33773 -203.73722 -113.49168 -583.7843 -389.25672 0 607800 -389.26242 -389.26242 -6.3810188 11.210728 -10.304048 -20.049737 -389.26242 0 607900 -389.263 -389.263 3.6586096 1.3384287 6.3385918 3.2988082 -389.263 0 608000 -389.26301 -389.26301 1.1115031 2.1156287 -0.95205444 2.170935 -389.26301 0 608100 -389.26301 -389.26301 1.3954026 1.1882546 2.7968512 0.20110196 -389.26301 0 608200 -389.26301 -389.26301 -0.33171954 -0.25745523 -0.24930441 -0.48839897 -389.26301 0 608300 -389.26301 -389.26301 -0.050077817 -0.059008028 -0.10150801 0.010282591 -389.26301 0 608400 -389.26301 -389.26301 -0.0020838409 -0.0028934589 0.0037513775 -0.0071094414 -389.26301 0 608414 -389.26301 -389.26301 -0.0016947336 0.00062094737 0.00087899306 -0.0065841411 -389.26301 0 Loop time of 0.698941 on 1 procs for 658 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 = -389.256716577 -389.26301322 -389.26301322 Force two-norm initial, final = 0.781759 8.29593e-06 Force max component initial, final = 0.704514 7.94704e-06 Final line search alpha, max atom move = 1 7.94704e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57807 | 0.57807 | 0.57807 | 0.0 | 82.71 Neigh | 0.041938 | 0.041938 | 0.041938 | 0.0 | 6.00 Comm | 0.020563 | 0.020563 | 0.020563 | 0.0 | 2.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.09 Other | | 0.05758 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 608414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608414 -389.33201 -389.33201 -253.35471 -147.98455 -99.132637 -512.94695 -389.33201 0 608500 -389.33619 -389.33619 -3.5998142 -7.8671786 -0.48011075 -2.4521533 -389.33619 0 608600 -389.33629 -389.33629 1.1954211 0.38691675 2.2099231 0.98942346 -389.33629 0 608700 -389.33629 -389.33629 -1.4917562 -0.63446046 -2.3893263 -1.4514819 -389.33629 0 608800 -389.33629 -389.33629 0.1959373 1.6651976 0.42691434 -1.5043001 -389.33629 0 608900 -389.33629 -389.33629 0.30581833 0.36153763 0.11787116 0.4380462 -389.33629 0 609000 -389.33629 -389.33629 0.049446124 0.15661262 -0.063164317 0.054890065 -389.33629 0 609100 -389.33629 -389.33629 0.016738644 0.065657382 0.012374666 -0.027816117 -389.33629 0 609200 -389.33629 -389.33629 8.7629321e-05 -0.00023660603 0.0011362179 -0.00063672393 -389.33629 0 609300 -389.33629 -389.33629 -0.000856937 -0.00048329901 -0.0009240801 -0.0011634319 -389.33629 0 609400 -389.33629 -389.33629 -3.2182098e-05 -9.0378734e-07 -5.0548186e-05 -4.5094321e-05 -389.33629 0 609466 -389.33629 -389.33629 -1.3010908e-06 -7.5090299e-06 1.8041516e-06 1.8016058e-06 -389.33629 0 Loop time of 1.04463 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332010345 -389.336289598 -389.336289598 Force two-norm initial, final = 0.674332 9.57377e-09 Force max component initial, final = 0.618646 9.05083e-09 Final line search alpha, max atom move = 1 9.05083e-09 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90034 | 0.90034 | 0.90034 | 0.0 | 86.19 Neigh | 0.024504 | 0.024504 | 0.024504 | 0.0 | 2.35 Comm | 0.029073 | 0.029073 | 0.029073 | 0.0 | 2.78 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.10 Other | | 0.08948 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609466 -389.39672 -389.39672 -202.22603 -103.20124 -79.275796 -424.20104 -389.39672 0 609500 -389.39898 -389.39898 -20.282785 -14.268663 -25.850153 -20.729538 -389.39898 0 609600 -389.39926 -389.39926 -2.0111865 -4.7358815 -1.9572969 0.65961896 -389.39926 0 609700 -389.39926 -389.39926 0.49943241 0.69397114 0.65087414 0.15345196 -389.39926 0 609800 -389.39926 -389.39926 0.85324119 1.521579 1.2796212 -0.24147661 -389.39926 0 609900 -389.39926 -389.39926 0.062471187 0.065547396 0.053885831 0.067980335 -389.39926 0 610000 -389.39926 -389.39926 -0.00069068213 -0.00064355115 -0.00062046445 -0.00080803079 -389.39926 0 610100 -389.39926 -389.39926 6.8619795e-05 8.3961376e-05 8.382604e-05 3.8071969e-05 -389.39926 0 610200 -389.39926 -389.39926 -1.120011e-06 -1.1073636e-06 -1.2136635e-06 -1.0390059e-06 -389.39926 0 610271 -389.39926 -389.39926 -2.311319e-09 -5.4556692e-09 5.5085693e-10 -2.0291448e-09 -389.39926 0 Loop time of 0.797521 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39671617 -389.399262379 -389.399262379 Force two-norm initial, final = 0.549361 1.28008e-11 Force max component initial, final = 0.511368 6.57352e-12 Final line search alpha, max atom move = 1 6.57352e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6916 | 0.6916 | 0.6916 | 0.0 | 86.72 Neigh | 0.015082 | 0.015082 | 0.015082 | 0.0 | 1.89 Comm | 0.021946 | 0.021946 | 0.021946 | 0.0 | 2.75 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.10 Other | | 0.06791 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610271 -389.44455 -389.44455 -151.82891 -73.951648 -56.637436 -324.89766 -389.44455 0 610300 -389.44562 -389.44562 64.761281 88.457972 33.52596 72.299912 -389.44562 0 610400 -389.4458 -389.4458 0.028279136 -1.811791 2.5969245 -0.70029606 -389.4458 0 610500 -389.44581 -389.44581 -0.035194675 -0.039820498 -0.0042627377 -0.061500788 -389.44581 0 610600 -389.44581 -389.44581 0.0050041243 0.0090425178 -0.028856308 0.034826163 -389.44581 0 610700 -389.44581 -389.44581 1.3206769e-09 -1.0355496e-07 8.911872e-08 1.8398266e-08 -389.44581 0 610800 -389.44581 -389.44581 -6.1091334e-09 -2.2376271e-09 1.8866101e-09 -1.7976383e-08 -389.44581 0 610873 -389.44581 -389.44581 -7.8521987e-09 -8.617699e-09 -7.8431465e-09 -7.0957505e-09 -389.44581 0 Loop time of 0.628973 on 1 procs for 602 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 = -389.444545812 -389.445809172 -389.445809172 Force two-norm initial, final = 0.416318 1.82951e-11 Force max component initial, final = 0.39152 1.03811e-11 Final line search alpha, max atom move = 1 1.03811e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51335 | 0.51335 | 0.51335 | 0.0 | 81.62 Neigh | 0.044388 | 0.044388 | 0.044388 | 0.0 | 7.06 Comm | 0.019185 | 0.019185 | 0.019185 | 0.0 | 3.05 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.09 Other | | 0.05136 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 97 Dangerous builds = 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 : 610873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610873 -389.47174 -389.47174 -100.90537 -52.636133 -33.683024 -216.39694 -389.47174 0 610900 -389.47209 -389.47209 -13.038183 -5.1801564 -27.9209 -6.0134924 -389.47209 0 611000 -389.47218 -389.47218 0.2551425 -0.00070784105 1.1682889 -0.40215355 -389.47218 0 611100 -389.47218 -389.47218 -0.24780323 0.22911168 -0.52324227 -0.4492791 -389.47218 0 611200 -389.47218 -389.47218 0.00098956037 0.0012351001 0.00082790192 0.00090567913 -389.47218 0 611284 -389.47218 -389.47218 5.8849831e-05 6.1438429e-05 5.8875911e-05 5.6235153e-05 -389.47218 0 Loop time of 0.419009 on 1 procs for 411 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 = -389.471736042 -389.472178437 -389.472178437 Force two-norm initial, final = 0.275322 1.27792e-07 Force max component initial, final = 0.260705 7.40023e-08 Final line search alpha, max atom move = 1 7.40023e-08 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35266 | 0.35266 | 0.35266 | 0.0 | 84.17 Neigh | 0.019145 | 0.019145 | 0.019145 | 0.0 | 4.57 Comm | 0.011975 | 0.011975 | 0.011975 | 0.0 | 2.86 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.09 Other | | 0.03476 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 611284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611284 -389.477 -389.477 -50.002861 -31.659181 -13.010264 -105.33914 -389.477 0 611300 -389.47705 -389.47705 -3.6930579 2.6547017 -7.54434 -6.1895354 -389.47705 0 611400 -389.47707 -389.47707 1.9857015 2.453633 1.9503877 1.5530839 -389.47707 0 611500 -389.47707 -389.47707 -0.12534734 -0.060731108 -0.099453017 -0.21585791 -389.47707 0 611600 -389.47707 -389.47707 3.9474634e-05 -0.023427087 0.027622966 -0.0040774542 -389.47707 0 Loop time of 0.325688 on 1 procs for 316 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 = -389.477004947 -389.477069442 -389.477069442 Force two-norm initial, final = 0.133986 4.42452e-05 Force max component initial, final = 0.126888 3.32701e-05 Final line search alpha, max atom move = 1 3.32701e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.277 | 0.277 | 0.277 | 0.0 | 85.05 Neigh | 0.011662 | 0.011662 | 0.011662 | 0.0 | 3.58 Comm | 0.0092273 | 0.0092273 | 0.0092273 | 0.0 | 2.83 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.09 Other | | 0.02744 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 611600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611600 -389.46159 -389.46159 1.1772952 -5.3155909 4.0700312 4.7774452 -389.46159 0 611700 -389.46165 -389.46165 -0.022581825 -0.028271578 0.039906063 -0.079379962 -389.46165 0 611800 -389.46165 -389.46165 -0.011622034 -0.014929451 0.019283076 -0.039219727 -389.46165 0 611900 -389.46165 -389.46165 -0.0047111325 -0.003862349 0.006835235 -0.017106284 -389.46165 0 612000 -389.46165 -389.46165 -4.3965132e-05 0.00015797009 -5.5350722e-05 -0.00023451477 -389.46165 0 612100 -389.46165 -389.46165 1.2801391e-08 -3.3527502e-08 1.3733139e-08 5.8198536e-08 -389.46165 0 612154 -389.46165 -389.46165 -1.8608101e-08 -6.7566761e-09 -2.3895214e-08 -2.5172414e-08 -389.46165 0 Loop time of 0.51701 on 1 procs for 554 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 = -389.461585084 -389.46164949 -389.46164949 Force two-norm initial, final = 0.0325081 4.4451e-11 Force max component initial, final = 0.0104241 3.03194e-11 Final line search alpha, max atom move = 1 3.03194e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45667 | 0.45667 | 0.45667 | 0.0 | 88.33 Neigh | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.29 Comm | 0.013901 | 0.013901 | 0.013901 | 0.0 | 2.69 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.11 Other | | 0.04428 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 612154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612154 -389.42874 -389.42874 52.243623 29.450293 17.148854 110.13172 -389.42874 0 612200 -389.42909 -389.42909 6.0779412 6.7353338 8.6990209 2.7994688 -389.42909 0 612300 -389.42911 -389.42911 -0.022087638 0.0028816424 -0.025582072 -0.043562484 -389.42911 0 612400 -389.42911 -389.42911 -0.016559867 -0.018655871 -0.015043236 -0.015980494 -389.42911 0 612500 -389.42911 -389.42911 -7.3522565e-05 -0.00042117472 1.4432369e-05 0.00018617466 -389.42911 0 612600 -389.42911 -389.42911 -3.401088e-06 -5.6227875e-06 -2.7749307e-06 -1.8055457e-06 -389.42911 0 612651 -389.42911 -389.42911 6.5079399e-09 1.2216953e-07 1.543783e-07 -2.5702401e-07 -389.42911 0 Loop time of 0.491913 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428743533 -389.429107552 -389.429107552 Force two-norm initial, final = 0.151731 3.97962e-10 Force max component initial, final = 0.132652 3.09568e-10 Final line search alpha, max atom move = 1 3.09568e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41795 | 0.41795 | 0.41795 | 0.0 | 84.96 Neigh | 0.018525 | 0.018525 | 0.018525 | 0.0 | 3.77 Comm | 0.014036 | 0.014036 | 0.014036 | 0.0 | 2.85 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.10 Other | | 0.04084 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 612651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612651 -389.38329 -389.38329 98.915734 67.207202 25.730435 203.80957 -389.38329 0 612700 -389.3841 -389.3841 18.56199 22.134046 17.88687 15.665054 -389.3841 0 612800 -389.38415 -389.38415 0.077339262 0.1442286 0.019697876 0.068091312 -389.38415 0 612900 -389.38415 -389.38415 0.023925946 -0.059137957 0.079296957 0.051618838 -389.38415 0 613000 -389.38415 -389.38415 0.069460929 0.052750706 0.093152421 0.06247966 -389.38415 0 613100 -389.38415 -389.38415 0.00017965221 -0.0032879202 0.0068375116 -0.0030106348 -389.38415 0 613200 -389.38415 -389.38415 0.00048827968 0.00057894681 0.00054050337 0.00034538884 -389.38415 0 613300 -389.38415 -389.38415 1.2343644e-06 -2.8131951e-05 7.8215402e-06 2.4013503e-05 -389.38415 0 613400 -389.38415 -389.38415 -8.1864249e-06 -7.4241037e-06 -8.2842614e-06 -8.8509096e-06 -389.38415 0 613500 -389.38415 -389.38415 1.1655118e-09 2.0874783e-09 1.7483307e-09 -3.3927353e-10 -389.38415 0 613539 -389.38415 -389.38415 2.6982401e-09 -7.7277804e-09 8.3773269e-09 7.4451739e-09 -389.38415 0 Loop time of 0.883464 on 1 procs for 888 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 = -389.383287461 -389.38414652 -389.38414652 Force two-norm initial, final = 0.274125 1.74993e-11 Force max component initial, final = 0.245508 1.00938e-11 Final line search alpha, max atom move = 1 1.00938e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75836 | 0.75836 | 0.75836 | 0.0 | 85.84 Neigh | 0.024067 | 0.024067 | 0.024067 | 0.0 | 2.72 Comm | 0.024829 | 0.024829 | 0.024829 | 0.0 | 2.81 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.10 Other | | 0.07514 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 613539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613539 -389.33097 -389.33097 138.47313 103.76578 30.159558 281.49407 -389.33097 0 613600 -389.33234 -389.33234 0.78382454 2.362985 -0.11145716 0.099945738 -389.33234 0 613700 -389.33239 -389.33239 1.2881801 0.46749598 2.9799103 0.41713414 -389.33239 0 613800 -389.33239 -389.33239 1.3294012 0.36058812 1.3645082 2.2631073 -389.33239 0 613900 -389.33239 -389.33239 -0.36081785 -0.16652279 -0.37100584 -0.54492491 -389.33239 0 614000 -389.33239 -389.33239 -0.2748178 0.10710905 -0.61995791 -0.31160455 -389.33239 0 614100 -389.33239 -389.33239 0.065766034 0.079407678 0.060068067 0.057822357 -389.33239 0 614200 -389.33239 -389.33239 -0.029822784 -0.029891106 -0.040316651 -0.019260593 -389.33239 0 614300 -389.33239 -389.33239 0.0001115782 0.00092544396 -0.0022514915 0.0016607821 -389.33239 0 614400 -389.33239 -389.33239 3.1545627e-07 -5.3928074e-06 6.4123482e-06 -7.3172044e-08 -389.33239 0 614500 -389.33239 -389.33239 -1.2533501e-09 5.8186932e-10 -8.1686149e-11 -4.2602334e-09 -389.33239 0 614523 -389.33239 -389.33239 -5.0450521e-11 5.8487496e-10 -1.298389e-10 -6.0638762e-10 -389.33239 0 Loop time of 0.97804 on 1 procs for 984 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330968693 -389.332393423 -389.332393423 Force two-norm initial, final = 0.377582 3.67571e-12 Force max component initial, final = 0.339145 8.92675e-13 Final line search alpha, max atom move = 1 8.92675e-13 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8328 | 0.8328 | 0.8328 | 0.0 | 85.15 Neigh | 0.033095 | 0.033095 | 0.033095 | 0.0 | 3.38 Comm | 0.028108 | 0.028108 | 0.028108 | 0.0 | 2.87 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.10 Other | | 0.0829 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 614523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614523 -389.27776 -389.27776 168.69494 135.36599 31.301169 339.41768 -389.27776 0 614600 -389.27961 -389.27961 -1.6043442 -3.4205367 -0.98772286 -0.40477302 -389.27961 0 614700 -389.27968 -389.27968 0.85508436 1.0961688 1.8227319 -0.3536476 -389.27968 0 614800 -389.27968 -389.27968 0.24592374 0.2750883 0.19471547 0.26796746 -389.27968 0 614900 -389.27968 -389.27968 -0.1183463 -0.28998302 -0.031184578 -0.033871294 -389.27968 0 615000 -389.27968 -389.27968 -0.064245622 -0.039773241 -0.14729215 -0.0056714746 -389.27968 0 615100 -389.27968 -389.27968 -0.090272305 0.082536435 -0.26507674 -0.088276612 -389.27968 0 615200 -389.27968 -389.27968 -0.019037803 0.0055935466 -0.029309599 -0.033397355 -389.27968 0 615300 -389.27968 -389.27968 -0.0048253813 -0.0061661604 -0.0044962727 -0.0038137108 -389.27968 0 615400 -389.27968 -389.27968 0.00032486335 0.00051808274 0.00023200448 0.00022450282 -389.27968 0 615500 -389.27968 -389.27968 -2.0029996e-07 -1.4697398e-07 6.8157389e-07 -1.1354998e-06 -389.27968 0 615600 -389.27968 -389.27968 -3.0774474e-07 -2.9804799e-07 -9.6144686e-08 -5.2904154e-07 -389.27968 0 615700 -389.27968 -389.27968 -5.5240785e-08 -6.0155778e-08 -4.2169075e-08 -6.3397503e-08 -389.27968 0 615724 -389.27968 -389.27968 -2.343115e-09 -3.5053352e-09 1.5144204e-09 -5.0384301e-09 -389.27968 0 Loop time of 1.15846 on 1 procs for 1201 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 = -389.277761225 -389.279682734 -389.279682734 Force two-norm initial, final = 0.455861 1.05939e-11 Force max component initial, final = 0.409034 6.07112e-12 Final line search alpha, max atom move = 1 6.07112e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99956 | 0.99956 | 0.99956 | 0.0 | 86.28 Neigh | 0.02683 | 0.02683 | 0.02683 | 0.0 | 2.32 Comm | 0.032307 | 0.032307 | 0.032307 | 0.0 | 2.79 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.10 Other | | 0.0984 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615724 -389.22906 -389.22906 186.85501 157.54309 30.05333 372.96862 -389.22906 0 615800 -389.23117 -389.23117 -6.3832212 -18.361182 -10.830849 10.042367 -389.23117 0 615900 -389.23125 -389.23125 -0.06372409 -0.56325317 -2.3965165 2.7685974 -389.23125 0 616000 -389.23125 -389.23125 0.18415239 0.1239358 0.38103637 0.047485016 -389.23125 0 616100 -389.23125 -389.23125 0.040960614 0.6363632 -1.3154677 0.80198638 -389.23125 0 616200 -389.23125 -389.23125 -0.057549241 -0.084127388 -0.044021138 -0.044499196 -389.23125 0 616300 -389.23125 -389.23125 0.026075048 0.046407835 0.016544122 0.015273186 -389.23125 0 616400 -389.23125 -389.23125 -0.00037661015 -0.0011788309 7.009553e-05 -2.1095099e-05 -389.23125 0 616500 -389.23125 -389.23125 1.9047153e-05 7.171184e-06 3.1132241e-05 1.8838034e-05 -389.23125 0 616505 -389.23125 -389.23125 -2.891173e-08 -2.7776646e-07 2.1886614e-07 -2.7834869e-08 -389.23125 0 Loop time of 0.785926 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 = -389.229056432 -389.231254314 -389.231254314 Force two-norm initial, final = 0.501891 5.23769e-09 Force max component initial, final = 0.449609 1.17069e-09 Final line search alpha, max atom move = 1 1.17069e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66384 | 0.66384 | 0.66384 | 0.0 | 84.47 Neigh | 0.031549 | 0.031549 | 0.031549 | 0.0 | 4.01 Comm | 0.023095 | 0.023095 | 0.023095 | 0.0 | 2.94 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.09 Other | | 0.06654 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616505 -389.18889 -389.18889 190.45581 165.55038 27.557044 378.26001 -389.18889 0 616600 -389.19099 -389.19099 -0.43289091 8.8146444 -10.883803 0.77048554 -389.19099 0 616700 -389.19103 -389.19103 -0.17621096 -1.0439109 1.7435501 -1.2282721 -389.19103 0 616800 -389.19103 -389.19103 8.3363471e-05 0.0010941972 -0.0073549508 0.006510844 -389.19103 0 616900 -389.19103 -389.19103 3.6690734e-05 -0.0049571863 0.00042836593 0.0046388925 -389.19103 0 617000 -389.19103 -389.19103 2.703212e-08 -1.5486978e-07 1.6308424e-07 7.2881896e-08 -389.19103 0 617100 -389.19103 -389.19103 6.2863098e-08 6.455773e-08 7.2218742e-08 5.1812823e-08 -389.19103 0 617140 -389.19103 -389.19103 -4.0050747e-09 -2.8485044e-09 -3.0854314e-09 -6.0812883e-09 -389.19103 0 Loop time of 0.641356 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188894939 -389.19102802 -389.19102802 Force two-norm initial, final = 0.509275 1.16818e-11 Force max component initial, final = 0.456157 7.33276e-12 Final line search alpha, max atom move = 1 7.33276e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53909 | 0.53909 | 0.53909 | 0.0 | 84.06 Neigh | 0.029789 | 0.029789 | 0.029789 | 0.0 | 4.64 Comm | 0.018772 | 0.018772 | 0.018772 | 0.0 | 2.93 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.09 Other | | 0.05301 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 617140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617140 -389.15947 -389.15947 177.60881 154.989 24.707281 353.13014 -389.15947 0 617200 -389.16109 -389.16109 -3.6266557 6.0345589 -10.628944 -6.2855817 -389.16109 0 617300 -389.16117 -389.16117 0.064895768 -0.66675703 0.6797046 0.18173973 -389.16117 0 617400 -389.16117 -389.16117 0.21806963 0.041104931 -0.24248541 0.85558936 -389.16117 0 617500 -389.16117 -389.16117 -0.4147121 0.004846723 1.0412527 -2.2902357 -389.16117 0 617600 -389.16117 -389.16117 -0.1499214 -0.69711006 0.13106589 0.11627997 -389.16117 0 617700 -389.16117 -389.16117 -0.15984701 -0.17019036 -0.11268101 -0.19666965 -389.16117 0 617800 -389.16117 -389.16117 -0.15641134 -0.15974306 -0.085526861 -0.22396409 -389.16117 0 617900 -389.16117 -389.16117 -0.0027298705 -0.0022162055 -0.0048326283 -0.0011407777 -389.16117 0 618000 -389.16117 -389.16117 -7.6961664e-05 -0.00013424829 -6.4915431e-05 -3.1721272e-05 -389.16117 0 618100 -389.16117 -389.16117 2.8363872e-08 5.4546453e-08 5.3824633e-08 -2.3279471e-08 -389.16117 0 618112 -389.16117 -389.16117 9.945684e-08 9.6363172e-08 1.0324056e-07 9.8766786e-08 -389.16117 0 Loop time of 0.970424 on 1 procs for 972 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159467382 -389.161173299 -389.161173299 Force two-norm initial, final = 0.473649 2.4792e-10 Force max component initial, final = 0.426019 1.24626e-10 Final line search alpha, max atom move = 1 1.24626e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83114 | 0.83114 | 0.83114 | 0.0 | 85.65 Neigh | 0.027905 | 0.027905 | 0.027905 | 0.0 | 2.88 Comm | 0.027916 | 0.027916 | 0.027916 | 0.0 | 2.88 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.10 Other | | 0.08231 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 618112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618112 -389.14112 -389.14112 148.02466 123.37027 21.833187 298.87053 -389.14112 0 618200 -389.14216 -389.14216 -5.5168573 -4.2354069 -7.2435666 -5.0715985 -389.14216 0 618300 -389.14217 -389.14217 -0.71301111 -1.2821253 -0.49082127 -0.36608679 -389.14217 0 618400 -389.14217 -389.14217 -0.3348305 -0.43012907 0.12931778 -0.70368021 -389.14217 0 618500 -389.14217 -389.14217 -0.024709369 0.0074523646 -0.025122397 -0.056458073 -389.14217 0 618600 -389.14217 -389.14217 -0.00017289973 -0.0028303954 0.00032961022 0.001982086 -389.14217 0 618643 -389.14217 -389.14217 -0.0077189342 -0.0078185544 -0.0070608442 -0.0082774038 -389.14217 0 Loop time of 0.534079 on 1 procs for 531 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 = -389.141116611 -389.142171941 -389.142171941 Force two-norm initial, final = 0.395582 1.67742e-05 Force max component initial, final = 0.360694 9.98872e-06 Final line search alpha, max atom move = 1 9.98872e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45141 | 0.45141 | 0.45141 | 0.0 | 84.52 Neigh | 0.022324 | 0.022324 | 0.022324 | 0.0 | 4.18 Comm | 0.01536 | 0.01536 | 0.01536 | 0.0 | 2.88 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.09 Other | | 0.04439 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 618643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618643 -389.13299 -389.13299 106.38615 74.528156 19.525148 225.10515 -389.13299 0 618700 -389.13341 -389.13341 5.9608092 -4.6562688 17.838768 4.6999289 -389.13341 0 618800 -389.13345 -389.13345 -0.16908345 -1.4078962 -0.35737628 1.2580221 -389.13345 0 618900 -389.13345 -389.13345 0.86137385 0.78075898 1.0492895 0.75407307 -389.13345 0 619000 -389.13345 -389.13345 0.0031280766 -0.026729719 -0.0020183069 0.038132256 -389.13345 0 619100 -389.13345 -389.13345 -0.054825525 -0.05285013 -0.061986554 -0.049639892 -389.13345 0 619200 -389.13345 -389.13345 -1.4852518e-05 -0.00014043996 0.00031122236 -0.00021533995 -389.13345 0 619300 -389.13345 -389.13345 2.1994204e-06 1.9878128e-06 3.1707528e-06 1.4396956e-06 -389.13345 0 619400 -389.13345 -389.13345 -5.2844142e-08 -8.6822542e-08 -5.5023516e-09 -6.6207532e-08 -389.13345 0 619500 -389.13345 -389.13345 -1.0196107e-08 -6.721559e-09 -1.3213466e-08 -1.0653296e-08 -389.13345 0 619535 -389.13345 -389.13345 -1.8063484e-09 -1.8642967e-09 7.4075539e-10 -4.2955038e-09 -389.13345 0 Loop time of 0.882547 on 1 procs for 892 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 = -389.132993456 -389.133446353 -389.133446353 Force two-norm initial, final = 0.28907 6.15681e-12 Force max component initial, final = 0.271753 5.18524e-12 Final line search alpha, max atom move = 1 5.18524e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75903 | 0.75903 | 0.75903 | 0.0 | 86.00 Neigh | 0.020977 | 0.020977 | 0.020977 | 0.0 | 2.38 Comm | 0.024888 | 0.024888 | 0.024888 | 0.0 | 2.82 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.10 Other | | 0.07661 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619535 -389.13404 -389.13404 58.4582 16.084333 18.377997 140.91227 -389.13404 0 619600 -389.13415 -389.13415 9.8085584 8.6931696 4.3962596 16.336246 -389.13415 0 619700 -389.13416 -389.13416 -0.86805972 -0.99947241 -1.1325493 -0.47215745 -389.13416 0 619800 -389.13416 -389.13416 0.041034544 0.084123213 0.088167768 -0.04918735 -389.13416 0 619900 -389.13416 -389.13416 -0.034701013 -0.12486994 0.058544436 -0.03777753 -389.13416 0 620000 -389.13416 -389.13416 -2.5101527e-05 -0.0002315732 0.000292625 -0.00013635638 -389.13416 0 620100 -389.13416 -389.13416 -1.2577282e-06 7.966713e-07 1.1043412e-05 -1.5613268e-05 -389.13416 0 620200 -389.13416 -389.13416 -3.3814477e-08 2.2681108e-06 -2.8912004e-06 5.2164621e-07 -389.13416 0 620300 -389.13416 -389.13416 8.1530458e-09 -1.7427543e-08 2.6502996e-08 1.5383684e-08 -389.13416 0 620338 -389.13416 -389.13416 -2.5430946e-08 -3.3775437e-08 -2.6369467e-08 -1.6147935e-08 -389.13416 0 Loop time of 0.748422 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.134044727 -389.134155861 -389.134155861 Force two-norm initial, final = 0.173596 5.65177e-11 Force max component initial, final = 0.170149 4.07885e-11 Final line search alpha, max atom move = 1 4.07885e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64363 | 0.64363 | 0.64363 | 0.0 | 86.00 Neigh | 0.0192 | 0.0192 | 0.0192 | 0.0 | 2.57 Comm | 0.021319 | 0.021319 | 0.021319 | 0.0 | 2.85 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.10 Other | | 0.06337 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 620338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620338 -389.14357 -389.14357 10.58684 -41.689728 19.459987 53.990263 -389.14357 0 620400 -389.14368 -389.14368 1.3101882 1.9484204 0.97051089 1.0116332 -389.14368 0 620500 -389.14368 -389.14368 0.25545115 0.16575127 0.38655406 0.21404812 -389.14368 0 620600 -389.14368 -389.14368 0.066025736 0.037132429 0.082315766 0.078629014 -389.14368 0 620700 -389.14368 -389.14368 -6.003939e-05 0.0003509343 -0.00031957721 -0.00021147526 -389.14368 0 620800 -389.14368 -389.14368 -4.7857133e-06 -4.4016804e-06 -5.4354919e-06 -4.5199677e-06 -389.14368 0 620900 -389.14368 -389.14368 2.2290461e-08 1.9766247e-08 2.5910335e-08 2.1194801e-08 -389.14368 0 620910 -389.14368 -389.14368 8.2605185e-09 6.4965348e-09 1.0553369e-08 7.7316521e-09 -389.14368 0 Loop time of 0.544158 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143569113 -389.143676475 -389.143676475 Force two-norm initial, final = 0.0931916 2.41696e-11 Force max component initial, final = 0.0651991 1.27438e-11 Final line search alpha, max atom move = 1 1.27438e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47709 | 0.47709 | 0.47709 | 0.0 | 87.68 Neigh | 0.0037725 | 0.0037725 | 0.0037725 | 0.0 | 0.69 Comm | 0.014949 | 0.014949 | 0.014949 | 0.0 | 2.75 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.09 Other | | 0.04772 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 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 : 620910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620910 -389.16122 -389.16122 -33.513882 -92.427688 21.5503 -29.664257 -389.16122 0 621000 -389.16161 -389.16161 0.70242601 -2.3493409 0.72333288 3.7332861 -389.16161 0 621100 -389.16161 -389.16161 -0.072661739 -0.20694252 -0.20872205 0.19767935 -389.16161 0 621200 -389.16161 -389.16161 -0.0073868926 0.019236715 -0.03619422 -0.0052031726 -389.16161 0 621300 -389.16161 -389.16161 -0.00031774076 -0.0032017743 0.0038528211 -0.0016042691 -389.16161 0 621400 -389.16161 -389.16161 0.00027025064 -6.4920374e-05 0.00061956647 0.00025610583 -389.16161 0 621500 -389.16161 -389.16161 1.2889613e-06 2.0883426e-07 3.0358367e-06 6.2221306e-07 -389.16161 0 621592 -389.16161 -389.16161 3.9733017e-09 1.1087014e-08 2.8621007e-09 -2.0292091e-09 -389.16161 0 Loop time of 0.650879 on 1 procs for 682 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 = -389.16122493 -389.16160741 -389.16160741 Force two-norm initial, final = 0.134553 2.54701e-11 Force max component initial, final = 0.111616 1.33892e-11 Final line search alpha, max atom move = 1 1.33892e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57279 | 0.57279 | 0.57279 | 0.0 | 88.00 Neigh | 0.0019989 | 0.0019989 | 0.0019989 | 0.0 | 0.31 Comm | 0.017828 | 0.017828 | 0.017828 | 0.0 | 2.74 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.11 Other | | 0.05744 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 621592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621592 -389.18667 -389.18667 -71.345134 -131.88372 23.020191 -105.17188 -389.18667 0 621600 -389.18723 -389.18723 -5.49041 -47.168829 40.814432 -10.116833 -389.18723 0 621700 -389.18746 -389.18746 -1.6403324 -3.8208504 2.4538357 -3.5539825 -389.18746 0 621800 -389.18746 -389.18746 -0.031902947 -0.066652078 -0.00075777365 -0.028298991 -389.18746 0 621900 -389.18746 -389.18746 -0.03942957 0.017637595 -0.069480142 -0.066446161 -389.18746 0 621941 -389.18746 -389.18746 0.0059077221 -0.0070857795 0.011005861 0.013803085 -389.18746 0 Loop time of 0.335542 on 1 procs for 349 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 = -389.186668444 -389.18745986 -389.18745986 Force two-norm initial, final = 0.220888 2.89032e-05 Force max component initial, final = 0.159246 1.66663e-05 Final line search alpha, max atom move = 1 1.66663e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2851 | 0.2851 | 0.2851 | 0.0 | 84.97 Neigh | 0.011132 | 0.011132 | 0.011132 | 0.0 | 3.32 Comm | 0.0097523 | 0.0097523 | 0.0097523 | 0.0 | 2.91 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.09 Other | | 0.02918 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 26 Dangerous builds = 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 : 621941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621941 -389.21903 -389.21903 -100.25074 -156.36476 22.982791 -167.37025 -389.21903 0 622000 -389.22016 -389.22016 4.9070617 11.131064 1.7692822 1.8208393 -389.22016 0 622100 -389.22019 -389.22019 -1.5964896 -1.6991641 -0.39404256 -2.6962622 -389.22019 0 622200 -389.22019 -389.22019 -0.57129209 -1.0188687 -0.44166119 -0.25334637 -389.22019 0 622300 -389.22019 -389.22019 0.054690243 -0.012024636 -0.0056818225 0.18177719 -389.22019 0 622400 -389.22019 -389.22019 0.006574989 0.0099541592 0.015236967 -0.005466159 -389.22019 0 622500 -389.22019 -389.22019 0.0004642364 0.00038359203 0.0004234456 0.00058567158 -389.22019 0 622600 -389.22019 -389.22019 6.1369042e-05 5.2855265e-05 4.193483e-05 8.9317029e-05 -389.22019 0 622700 -389.22019 -389.22019 2.0008845e-08 -6.8810948e-08 -7.3677648e-08 2.0251513e-07 -389.22019 0 622760 -389.22019 -389.22019 -3.7943677e-08 -4.1614913e-08 -4.6084678e-08 -2.6131439e-08 -389.22019 0 Loop time of 0.836425 on 1 procs for 819 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 = -389.219027012 -389.220187814 -389.220187814 Force two-norm initial, final = 0.293541 8.16994e-11 Force max component initial, final = 0.202059 5.56139e-11 Final line search alpha, max atom move = 1 5.56139e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7271 | 0.7271 | 0.7271 | 0.0 | 86.93 Neigh | 0.01084 | 0.01084 | 0.01084 | 0.0 | 1.30 Comm | 0.023189 | 0.023189 | 0.023189 | 0.0 | 2.77 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.10 Other | | 0.0743 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622760 -389.25645 -389.25645 -117.00429 -162.27461 21.399952 -210.13822 -389.25645 0 622800 -389.25773 -389.25773 -3.7997911 -18.379457 -9.8381166 16.8182 -389.25773 0 622900 -389.25779 -389.25779 0.2044759 0.46964735 0.43876702 -0.29498668 -389.25779 0 623000 -389.25779 -389.25779 -0.56181309 -0.63953123 -0.41023829 -0.63566975 -389.25779 0 623100 -389.25779 -389.25779 -0.14683076 -0.1325979 -0.13047108 -0.1774233 -389.25779 0 623200 -389.25779 -389.25779 -0.00069142384 -0.0027218583 -0.0023544313 0.0030020181 -389.25779 0 623207 -389.25779 -389.25779 0.0026344629 0.0029453047 0.0022090141 0.0027490698 -389.25779 0 Loop time of 0.442298 on 1 procs for 447 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 = -389.256448036 -389.257790939 -389.257790939 Force two-norm initial, final = 0.33671 7.27525e-06 Force max component initial, final = 0.253634 3.55467e-06 Final line search alpha, max atom move = 1 3.55467e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37408 | 0.37408 | 0.37408 | 0.0 | 84.58 Neigh | 0.016883 | 0.016883 | 0.016883 | 0.0 | 3.82 Comm | 0.012853 | 0.012853 | 0.012853 | 0.0 | 2.91 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.09 Other | | 0.03798 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 623207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623207 -389.29588 -389.29588 -120.83133 -150.5394 19.067678 -231.02227 -389.29588 0 623300 -389.29716 -389.29716 3.1710636 3.073857 3.3943056 3.0450281 -389.29716 0 623400 -389.29716 -389.29716 -0.034028668 0.069920437 0.13740314 -0.30940958 -389.29716 0 623500 -389.29716 -389.29716 0.020635745 0.22226614 -0.018845761 -0.14151314 -389.29716 0 623600 -389.29716 -389.29716 0.39330748 0.3288849 0.41645025 0.4345873 -389.29716 0 623700 -389.29716 -389.29716 0.038678972 0.039067592 0.046925728 0.030043594 -389.29716 0 623800 -389.29716 -389.29716 0.00088414549 0.0025327008 -0.0012115555 0.0013312911 -389.29716 0 623900 -389.29716 -389.29716 2.6330514e-06 -1.0241923e-05 3.1058108e-05 -1.2917031e-05 -389.29716 0 623984 -389.29716 -389.29716 -1.5680147e-07 2.0867068e-07 -1.0497271e-06 3.7065205e-07 -389.29716 0 Loop time of 0.765634 on 1 procs for 777 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 = -389.295878444 -389.297160954 -389.297160954 Force two-norm initial, final = 0.347252 1.38791e-09 Force max component initial, final = 0.278772 1.26618e-09 Final line search alpha, max atom move = 1 1.26618e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65831 | 0.65831 | 0.65831 | 0.0 | 85.98 Neigh | 0.018595 | 0.018595 | 0.018595 | 0.0 | 2.43 Comm | 0.021604 | 0.021604 | 0.021604 | 0.0 | 2.82 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.10 Other | | 0.0662 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 623984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623984 -389.33321 -389.33321 -112.12568 -125.21069 17.74984 -228.91618 -389.33321 0 624000 -389.33405 -389.33405 -29.302638 -18.834151 -46.351044 -22.72272 -389.33405 0 624100 -389.33422 -389.33422 -0.89642767 -3.4857169 1.7615315 -0.96509762 -389.33422 0 624200 -389.33422 -389.33422 -0.32941151 -0.15943374 -0.5075056 -0.32129519 -389.33422 0 624300 -389.33422 -389.33422 -0.023496872 -0.025977753 0.0046929102 -0.049205772 -389.33422 0 624400 -389.33422 -389.33422 0.00033792173 -0.0041528594 0.0067648237 -0.0015981991 -389.33422 0 624500 -389.33422 -389.33422 -0.00086317558 -0.010761255 0.014491344 -0.0063196159 -389.33422 0 624600 -389.33422 -389.33422 0.0021707574 0.005238896 -0.0033964715 0.0046698477 -389.33422 0 624700 -389.33422 -389.33422 3.611029e-06 0.00020697907 0.00020632818 -0.00040247417 -389.33422 0 624800 -389.33422 -389.33422 1.0285889e-08 -3.9438771e-08 5.7471337e-08 1.2825101e-08 -389.33422 0 624900 -389.33422 -389.33422 -2.5103003e-07 -2.2127771e-07 -2.6443175e-07 -2.6738063e-07 -389.33422 0 624918 -389.33422 -389.33422 1.3554193e-08 1.3995913e-08 1.1970132e-08 1.4696533e-08 -389.33422 0 Loop time of 0.905749 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333210071 -389.334223198 -389.334223198 Force two-norm initial, final = 0.326563 3.18706e-11 Force max component initial, final = 0.276163 1.77308e-11 Final line search alpha, max atom move = 1 1.77308e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77784 | 0.77784 | 0.77784 | 0.0 | 85.88 Neigh | 0.022044 | 0.022044 | 0.022044 | 0.0 | 2.43 Comm | 0.025891 | 0.025891 | 0.025891 | 0.0 | 2.86 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.10 Other | | 0.07892 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 624918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624918 -389.36373 -389.36373 -92.998432 -92.933449 18.738656 -204.8005 -389.36373 0 625000 -389.36436 -389.36436 1.5931102 3.6412953 -2.2088643 3.3468995 -389.36436 0 625100 -389.36437 -389.36437 -0.50980671 -1.0062367 0.42197437 -0.94515784 -389.36437 0 625200 -389.36437 -389.36437 -0.11631443 -0.17425028 -0.09805856 -0.076634466 -389.36437 0 625300 -389.36437 -389.36437 0.18330053 0.42152051 0.047829733 0.080551363 -389.36437 0 625400 -389.36437 -389.36437 0.00010211774 0.00054631593 0.00021043099 -0.00045039369 -389.36437 0 625500 -389.36437 -389.36437 3.4972667e-05 7.3452629e-05 -0.00020728659 0.00023875197 -389.36437 0 625600 -389.36437 -389.36437 8.7340014e-07 8.600866e-07 9.4465591e-07 8.1545792e-07 -389.36437 0 625700 -389.36437 -389.36437 9.0686263e-08 3.2515678e-08 1.4090931e-07 9.86338e-08 -389.36437 0 625761 -389.36437 -389.36437 -6.9604941e-10 -1.3674106e-09 1.4476494e-09 -2.168387e-09 -389.36437 0 Loop time of 0.799388 on 1 procs for 843 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 = -389.363731689 -389.364367983 -389.364367983 Force two-norm initial, final = 0.279572 6.65877e-12 Force max component initial, final = 0.247017 2.61555e-12 Final line search alpha, max atom move = 1 2.61555e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68095 | 0.68095 | 0.68095 | 0.0 | 85.18 Neigh | 0.026431 | 0.026431 | 0.026431 | 0.0 | 3.31 Comm | 0.023185 | 0.023185 | 0.023185 | 0.0 | 2.90 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.10 Other | | 0.0679 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 57 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 : 625761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625761 -389.3828 -389.3828 -67.142404 -61.908023 22.397741 -161.91693 -389.3828 0 625800 -389.38305 -389.38305 -17.37744 -14.397546 -25.374349 -12.360425 -389.38305 0 625900 -389.38308 -389.38308 0.32401716 3.1991773 -2.3690172 0.14189136 -389.38308 0 626000 -389.38308 -389.38308 0.19672757 0.16441858 0.22899784 0.19676628 -389.38308 0 626100 -389.38308 -389.38308 0.0032307056 -0.025621241 0.0077672608 0.027546097 -389.38308 0 626200 -389.38308 -389.38308 -8.1782936e-06 4.9535312e-05 -1.9500451e-05 -5.4569742e-05 -389.38308 0 626300 -389.38308 -389.38308 -1.5743896e-06 -1.153782e-06 -1.6013311e-06 -1.9680558e-06 -389.38308 0 626376 -389.38308 -389.38308 4.9088843e-09 6.0672184e-09 2.9861207e-09 5.673314e-09 -389.38308 0 Loop time of 0.607168 on 1 procs for 615 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 = -389.382800617 -389.383080973 -389.383080973 Force two-norm initial, final = 0.214012 1.88621e-11 Force max component initial, final = 0.19526 7.31583e-12 Final line search alpha, max atom move = 1 7.31583e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51722 | 0.51722 | 0.51722 | 0.0 | 85.19 Neigh | 0.019134 | 0.019134 | 0.019134 | 0.0 | 3.15 Comm | 0.017589 | 0.017589 | 0.017589 | 0.0 | 2.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.10 Other | | 0.0525 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 626376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626376 -389.38653 -389.38653 -36.45973 -36.528001 30.397281 -103.24847 -389.38653 0 626400 -389.38659 -389.38659 -2.3702334 -1.9653123 -2.3569506 -2.7884373 -389.38659 0 626500 -389.3866 -389.3866 -0.017076355 -0.12168329 0.27306566 -0.20261144 -389.3866 0 626600 -389.3866 -389.3866 0.010001635 -0.049607301 0.028552384 0.051059822 -389.3866 0 626700 -389.3866 -389.3866 0.01072967 -0.011794629 0.0029681414 0.041015497 -389.3866 0 626800 -389.3866 -389.3866 0.00018184368 0.00050869112 -4.4347452e-05 8.1187376e-05 -389.3866 0 626900 -389.3866 -389.3866 -2.4678224e-08 -1.3949263e-07 1.981295e-07 -1.3267154e-07 -389.3866 0 627000 -389.3866 -389.3866 -8.7754615e-09 -1.1693034e-08 -8.6811137e-09 -5.9522365e-09 -389.3866 0 627057 -389.3866 -389.3866 1.3397096e-09 7.8262283e-10 2.0025802e-09 1.2339257e-09 -389.3866 0 Loop time of 0.661354 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38653409 -389.386597429 -389.386597429 Force two-norm initial, final = 0.137542 3.66927e-12 Force max component initial, final = 0.124495 2.41433e-12 Final line search alpha, max atom move = 1 2.41433e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57662 | 0.57662 | 0.57662 | 0.0 | 87.19 Neigh | 0.0066984 | 0.0066984 | 0.0066984 | 0.0 | 1.01 Comm | 0.018558 | 0.018558 | 0.018558 | 0.0 | 2.81 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.10 Other | | 0.05866 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 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 -389.37251 -389.37251 -0.71752635 -14.965101 42.816893 -30.004371 -389.37251 0 627100 -389.37259 -389.37259 -0.62893525 -0.48110728 -1.1720421 -0.23365638 -389.37259 0 627200 -389.37259 -389.37259 -0.087121201 0.26028954 -0.19970834 -0.3219448 -389.37259 0 627300 -389.37259 -389.37259 -0.058928292 -0.079710849 -0.019177347 -0.077896678 -389.37259 0 627400 -389.37259 -389.37259 -0.016648736 -0.0082313051 -0.052536683 0.010821781 -389.37259 0 627500 -389.37259 -389.37259 0.00055369479 -0.00033701522 0.0030780877 -0.0010799882 -389.37259 0 627600 -389.37259 -389.37259 -4.3731051e-05 -7.3950425e-05 -3.4747128e-05 -2.2495601e-05 -389.37259 0 627700 -389.37259 -389.37259 -8.2977265e-09 4.3538287e-09 -1.022418e-08 -1.9022828e-08 -389.37259 0 627766 -389.37259 -389.37259 -4.0721216e-10 -9.3349367e-10 -7.490476e-10 4.6090478e-10 -389.37259 0 Loop time of 0.650177 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372505407 -389.372594913 -389.372594913 Force two-norm initial, final = 0.074659 9.4701e-12 Force max component initial, final = 0.0516245 2.13646e-12 Final line search alpha, max atom move = 1 2.13646e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57276 | 0.57276 | 0.57276 | 0.0 | 88.09 Neigh | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.12 Comm | 0.017997 | 0.017997 | 0.017997 | 0.0 | 2.77 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.10 Other | | 0.0579 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 627766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627766 -389.3402 -389.3402 42.060234 9.1391318 58.138019 58.903551 -389.3402 0 627800 -389.34065 -389.34065 -12.338841 -9.0159819 -17.393589 -10.606951 -389.34065 0 627900 -389.34067 -389.34067 0.0023094808 0.032808327 0.012232692 -0.038112577 -389.34067 0 628000 -389.34067 -389.34067 0.0098634959 -0.018910895 0.020374878 0.028126504 -389.34067 0 628100 -389.34067 -389.34067 0.0022872613 -0.0067241898 0.0041339325 0.0094520412 -389.34067 0 628200 -389.34067 -389.34067 1.8336394e-05 1.6196077e-05 2.0117658e-05 1.8695448e-05 -389.34067 0 628300 -389.34067 -389.34067 3.0843453e-08 2.0245129e-07 -2.6565971e-08 -8.3354958e-08 -389.34067 0 628316 -389.34067 -389.34067 1.1327571e-07 1.5787018e-07 7.9777741e-08 1.0217921e-07 -389.34067 0 Loop time of 0.520789 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 = -389.340203207 -389.340665208 -389.340665208 Force two-norm initial, final = 0.124231 2.47458e-10 Force max component initial, final = 0.0710207 1.90376e-10 Final line search alpha, max atom move = 1 1.90376e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44819 | 0.44819 | 0.44819 | 0.0 | 86.06 Neigh | 0.01188 | 0.01188 | 0.01188 | 0.0 | 2.28 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 2.85 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.10 Other | | 0.04521 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 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 : 628316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628316 -389.29135 -389.29135 92.837269 44.969072 74.232345 159.31039 -389.29135 0 628400 -389.29262 -389.29262 1.9703854 -0.86515914 7.3051522 -0.52883688 -389.29262 0 628500 -389.29263 -389.29263 0.78810231 0.75748972 0.68047461 0.92634261 -389.29263 0 628600 -389.29263 -389.29263 0.55938445 0.46160418 0.94005122 0.27649794 -389.29263 0 628700 -389.29263 -389.29263 -0.026441842 -0.0024068079 -0.070631858 -0.0062868587 -389.29263 0 628800 -389.29263 -389.29263 0.0016694248 0.0018471242 0.0017070001 0.0014541502 -389.29263 0 628900 -389.29263 -389.29263 0.00020330785 0.00043211554 0.00010678805 7.1019958e-05 -389.29263 0 629000 -389.29263 -389.29263 4.9549827e-09 -5.4135691e-07 8.8012698e-07 -3.2390512e-07 -389.29263 0 629069 -389.29263 -389.29263 2.9331687e-09 -1.0699779e-09 2.2972391e-09 7.5722447e-09 -389.29263 0 Loop time of 0.717422 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.291354966 -389.292631908 -389.292631908 Force two-norm initial, final = 0.245545 3.14272e-11 Force max component initial, final = 0.1921 9.13072e-12 Final line search alpha, max atom move = 1 9.13072e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60607 | 0.60607 | 0.60607 | 0.0 | 84.48 Neigh | 0.028789 | 0.028789 | 0.028789 | 0.0 | 4.01 Comm | 0.021133 | 0.021133 | 0.021133 | 0.0 | 2.95 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.10 Other | | 0.0606 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 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 : 629069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629069 -389.23027 -389.23027 147.77422 91.122416 88.53473 263.66551 -389.23027 0 629100 -389.23264 -389.23264 -3.0368099 33.132071 47.065355 -89.307855 -389.23264 0 629200 -389.23284 -389.23284 0.22623278 0.11267051 0.39706027 0.16896756 -389.23284 0 629300 -389.23284 -389.23284 -0.25511897 -0.63525201 0.29989869 -0.43000358 -389.23284 0 629400 -389.23284 -389.23284 -0.1145912 0.25359294 -0.44208759 -0.15527894 -389.23284 0 629500 -389.23284 -389.23284 -0.0076077151 -0.010690257 -0.00897603 -0.003156858 -389.23284 0 629513 -389.23284 -389.23284 0.012266603 0.031196588 -0.002447256 0.0080504761 -389.23284 0 Loop time of 0.458478 on 1 procs for 444 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230270134 -389.232837375 -389.232837375 Force two-norm initial, final = 0.382483 4.067e-05 Force max component initial, final = 0.317997 3.76409e-05 Final line search alpha, max atom move = 1 3.76409e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37528 | 0.37528 | 0.37528 | 0.0 | 81.85 Neigh | 0.030247 | 0.030247 | 0.030247 | 0.0 | 6.60 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 3.03 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.09 Other | | 0.03858 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 629513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629513 -389.16364 -389.16364 201.83517 143.96248 98.412906 363.13012 -389.16364 0 629600 -389.16785 -389.16785 7.7921463 6.9806197 8.8168399 7.5789792 -389.16785 0 629700 -389.16789 -389.16789 0.16927727 0.18536263 0.1162141 0.20625508 -389.16789 0 629800 -389.16789 -389.16789 0.036095722 0.040650629 0.043157315 0.024479222 -389.16789 0 629900 -389.16789 -389.16789 0.0017732457 0.0016262993 0.0017428163 0.0019506215 -389.16789 0 630000 -389.16789 -389.16789 2.2164185e-06 -1.6127009e-05 2.1084892e-05 1.6913722e-06 -389.16789 0 630100 -389.16789 -389.16789 -2.9527074e-07 -3.718904e-07 -2.5378587e-07 -2.6013596e-07 -389.16789 0 630200 -389.16789 -389.16789 -1.2394402e-08 -2.6623998e-09 -2.9133276e-08 -5.3875305e-09 -389.16789 0 630250 -389.16789 -389.16789 7.1703786e-10 1.1973428e-09 2.6333125e-09 -1.6795417e-09 -389.16789 0 Loop time of 0.694127 on 1 procs for 737 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 = -389.163642001 -389.167888693 -389.167888693 Force two-norm initial, final = 0.517179 5.96159e-12 Force max component initial, final = 0.438101 3.17837e-12 Final line search alpha, max atom move = 1 3.17837e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59149 | 0.59149 | 0.59149 | 0.0 | 85.21 Neigh | 0.022732 | 0.022732 | 0.022732 | 0.0 | 3.27 Comm | 0.02012 | 0.02012 | 0.02012 | 0.0 | 2.90 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.09 Other | | 0.05898 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 54 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 : 630250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630250 -389.09968 -389.09968 249.54692 199.27171 101.69959 447.66946 -389.09968 0 630300 -389.10538 -389.10538 -13.642418 -14.404604 -23.511027 -3.0116234 -389.10538 0 630400 -389.1057 -389.1057 -1.8290264 -1.4377972 -3.8693379 -0.17994406 -389.1057 0 630500 -389.10572 -389.10572 1.2583106 1.4127356 1.6411968 0.72099938 -389.10572 0 630600 -389.10572 -389.10572 0.38119474 0.48785321 0.25000252 0.40572849 -389.10572 0 630700 -389.10573 -389.10573 -0.095441218 -0.11544963 -0.073555151 -0.09731887 -389.10573 0 630800 -389.10573 -389.10573 -0.0092061109 -0.017939728 0.00043255837 -0.010111163 -389.10573 0 630900 -389.10573 -389.10573 -0.00012485749 -0.00011753981 -0.00015380652 -0.00010322613 -389.10573 0 631000 -389.10573 -389.10573 -2.2335539e-08 -2.0996973e-07 -1.2152694e-07 2.6449006e-07 -389.10573 0 631100 -389.10573 -389.10573 1.9794941e-08 -1.7710787e-08 3.8068577e-08 3.9027031e-08 -389.10573 0 631200 -389.10573 -389.10573 3.8872177e-08 1.3497683e-08 6.467588e-08 3.8442967e-08 -389.10573 0 631268 -389.10573 -389.10573 2.8238801e-09 1.2161361e-09 4.1825873e-09 3.0729167e-09 -389.10573 0 Loop time of 1.00409 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099684748 -389.105726238 -389.105726238 Force two-norm initial, final = 0.635246 1.147e-11 Force max component initial, final = 0.540347 5.05174e-12 Final line search alpha, max atom move = 1 5.05174e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84895 | 0.84895 | 0.84895 | 0.0 | 84.55 Neigh | 0.041065 | 0.041065 | 0.041065 | 0.0 | 4.09 Comm | 0.028868 | 0.028868 | 0.028868 | 0.0 | 2.88 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.10 Other | | 0.08404 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 631268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631268 -389.08118 -389.08118 160.90349 54.452695 125.01924 303.23853 -389.08118 0 631300 -389.08268 -389.08268 -2.4316007 -33.306538 1.8497406 24.161995 -389.08268 0 631400 -389.08285 -389.08285 25.193885 17.833234 40.107295 17.641125 -389.08285 0 631500 -389.08286 -389.08286 3.4307698 5.808724 4.8996407 -0.41605526 -389.08286 0 631600 -389.08287 -389.08287 1.4842955 0.96884618 2.6075957 0.87644462 -389.08287 0 631700 -389.08287 -389.08287 0.37172193 0.17218275 0.89427699 0.048706049 -389.08287 0 631800 -389.08287 -389.08287 0.27090229 0.56482388 -0.11371905 0.36160203 -389.08287 0 631900 -389.08287 -389.08287 0.36739915 0.14638817 0.41529667 0.54051262 -389.08287 0 632000 -389.08287 -389.08287 0.0008797563 0.0032003759 0.0028398636 -0.0034009706 -389.08287 0 632100 -389.08287 -389.08287 0.00038959474 -0.0013705305 -0.00067103441 0.0032103491 -389.08287 0 632200 -389.08287 -389.08287 7.8330867e-06 7.1550793e-05 -7.7399521e-05 2.9347989e-05 -389.08287 0 632300 -389.08287 -389.08287 5.850286e-05 1.8693788e-05 6.5474341e-05 9.1340449e-05 -389.08287 0 632400 -389.08287 -389.08287 -2.4458471e-07 -8.6274417e-08 -3.2930875e-07 -3.1817097e-07 -389.08287 0 632432 -389.08287 -389.08287 5.2257545e-09 1.507285e-08 4.5040189e-09 -3.8996054e-09 -389.08287 0 Loop time of 1.10762 on 1 procs for 1164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081180306 -389.082874167 -389.082874167 Force two-norm initial, final = 0.410704 2.29161e-11 Force max component initial, final = 0.366242 1.82137e-11 Final line search alpha, max atom move = 1 1.82137e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94465 | 0.94465 | 0.94465 | 0.0 | 85.29 Neigh | 0.037625 | 0.037625 | 0.037625 | 0.0 | 3.40 Comm | 0.031668 | 0.031668 | 0.031668 | 0.0 | 2.86 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.09 Other | | 0.09246 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 632432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632432 -389.02722 -389.02722 308.60552 273.79161 112.18523 539.83972 -389.02722 0 632500 -389.03554 -389.03554 16.349113 -50.259579 10.26459 89.04233 -389.03554 0 632600 -389.03571 -389.03571 0.27448872 0.3822275 0.19162244 0.24961622 -389.03571 0 632700 -389.03571 -389.03571 -0.17844575 -0.46064702 0.31671045 -0.39140069 -389.03571 0 632800 -389.03571 -389.03571 0.002497937 0.016073309 -0.0068846545 -0.0016948435 -389.03571 0 632900 -389.03571 -389.03571 -0.0003776304 -0.0020792568 0.003258087 -0.0023117214 -389.03571 0 633000 -389.03571 -389.03571 -4.7771459e-05 -9.3615554e-05 -3.2022326e-05 -1.7676498e-05 -389.03571 0 633100 -389.03571 -389.03571 -2.1587283e-06 -2.5450959e-06 -1.911172e-06 -2.019917e-06 -389.03571 0 633200 -389.03571 -389.03571 8.8674456e-09 8.0111185e-09 1.7610492e-08 9.8072643e-10 -389.03571 0 633266 -389.03571 -389.03571 1.5208863e-09 1.2102553e-09 1.5777945e-09 1.7746089e-09 -389.03571 0 Loop time of 0.851845 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027215247 -389.03571166 -389.03571166 Force two-norm initial, final = 0.77369 3.99339e-12 Force max component initial, final = 0.652249 2.14406e-12 Final line search alpha, max atom move = 1 2.14406e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7232 | 0.7232 | 0.7232 | 0.0 | 84.90 Neigh | 0.030989 | 0.030989 | 0.030989 | 0.0 | 3.64 Comm | 0.024407 | 0.024407 | 0.024407 | 0.0 | 2.87 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.09 Other | | 0.07231 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 633266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633266 -388.99741 -388.99741 320.44704 311.93989 97.829743 551.57148 -388.99741 0 633300 -389.00447 -389.00447 17.248287 44.736583 39.496843 -32.488564 -389.00447 0 633400 -389.00579 -389.00579 -6.0317991 -5.1025507 -2.1691939 -10.823653 -389.00579 0 633500 -389.00584 -389.00584 -2.2172451 -1.7641282 -2.0027549 -2.8848521 -389.00584 0 633600 -389.00584 -389.00584 0.83299667 0.59120526 0.41088486 1.4968999 -389.00584 0 633700 -389.00584 -389.00584 0.084434358 0.13048477 0.020047324 0.10277098 -389.00584 0 633800 -389.00584 -389.00584 0.0058317791 -0.016882099 -0.010653053 0.045030489 -389.00584 0 633900 -389.00584 -389.00584 0.0071876737 0.0091369363 0.010565385 0.0018606994 -389.00584 0 634000 -389.00584 -389.00584 0.0026039506 0.0027358849 0.0027413549 0.002334612 -389.00584 0 634100 -389.00584 -389.00584 6.1265565e-08 9.0019663e-08 5.0729597e-08 4.3047434e-08 -389.00584 0 634200 -389.00584 -389.00584 -6.2329069e-09 -8.4943193e-09 -2.9820372e-09 -7.2223642e-09 -389.00584 0 634300 -389.00584 -389.00584 2.9471251e-09 -7.3496064e-10 2.120684e-09 7.4556519e-09 -389.00584 0 634366 -389.00584 -389.00584 -1.4687261e-10 2.0230539e-10 -4.3010572e-10 -2.1281749e-10 -389.00584 0 Loop time of 1.0563 on 1 procs for 1100 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997414945 -389.00583929 -389.00583929 Force two-norm initial, final = 0.800726 1.00456e-12 Force max component initial, final = 0.666964 5.20617e-13 Final line search alpha, max atom move = 1 5.20617e-13 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90531 | 0.90531 | 0.90531 | 0.0 | 85.71 Neigh | 0.030414 | 0.030414 | 0.030414 | 0.0 | 2.88 Comm | 0.029805 | 0.029805 | 0.029805 | 0.0 | 2.82 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.10 Other | | 0.08955 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 634366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634366 -388.98573 -388.98573 305.57963 322.49351 77.613899 516.63148 -388.98573 0 634400 -388.99143 -388.99143 -97.666131 -29.634835 -200.09177 -63.271785 -388.99143 0 634500 -388.99253 -388.99253 -0.71402548 0.63766476 -2.1462953 -0.63344592 -388.99253 0 634600 -388.99256 -388.99256 1.7791183 2.711482 0.23231256 2.3935604 -388.99256 0 634700 -388.99257 -388.99257 2.3770297 0.68070124 3.2439817 3.2064062 -388.99257 0 634800 -388.99257 -388.99257 -0.41592281 -0.95852439 -0.28297211 -0.0062719109 -388.99257 0 634900 -388.99257 -388.99257 -0.26617017 -0.33146677 -0.099692203 -0.36735155 -388.99257 0 635000 -388.99257 -388.99257 -0.094063501 -0.010730494 -0.048838518 -0.22262149 -388.99257 0 635100 -388.99257 -388.99257 -0.00018549091 -0.00084917748 -0.00084692594 0.0011396307 -388.99257 0 635200 -388.99257 -388.99257 -4.5413679e-06 2.6950173e-05 -2.8362514e-05 -1.2211763e-05 -388.99257 0 635300 -388.99257 -388.99257 2.2665664e-08 -1.3581488e-08 -4.3614635e-08 1.2519311e-07 -388.99257 0 635400 -388.99257 -388.99257 -6.211836e-08 -2.0149126e-08 -9.3481333e-08 -7.2724621e-08 -388.99257 0 635436 -388.99257 -388.99257 9.3331445e-09 8.7997634e-09 9.755646e-09 9.4440242e-09 -388.99257 0 Loop time of 1.04132 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985726784 -388.99257046 -388.99257046 Force two-norm initial, final = 0.762947 2.23374e-11 Force max component initial, final = 0.625241 1.18182e-11 Final line search alpha, max atom move = 1 1.18182e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88356 | 0.88356 | 0.88356 | 0.0 | 84.85 Neigh | 0.03834 | 0.03834 | 0.03834 | 0.0 | 3.68 Comm | 0.03011 | 0.03011 | 0.03011 | 0.0 | 2.89 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.10 Other | | 0.08809 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 88 Dangerous builds = 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 : 635436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635436 -388.98694 -388.98694 265.58028 300.86309 55.115371 440.76239 -388.98694 0 635500 -388.9913 -388.9913 0.066522377 5.4841304 -12.461388 7.1768251 -388.9913 0 635600 -388.99146 -388.99146 11.494656 11.04415 7.0743629 16.365455 -388.99146 0 635700 -388.99147 -388.99147 -0.23467839 -1.4377139 0.42804732 0.30563143 -388.99147 0 635800 -388.99147 -388.99147 -0.15427242 0.059187491 -0.18892091 -0.33308384 -388.99147 0 635900 -388.99147 -388.99147 -0.0010268952 -0.0013122392 -0.00086713732 -0.00090130894 -388.99147 0 636000 -388.99147 -388.99147 -7.3609843e-05 -0.00065561831 0.00043118619 3.6025866e-06 -388.99147 0 636100 -388.99147 -388.99147 2.7433197e-07 -2.5717679e-06 1.5579874e-06 1.8367764e-06 -388.99147 0 636185 -388.99147 -388.99147 1.9944278e-07 1.8088318e-07 -4.3999594e-07 8.5744111e-07 -388.99147 0 Loop time of 0.728364 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986941306 -388.991465225 -388.991465225 Force two-norm initial, final = 0.66425 1.20756e-09 Force max component initial, final = 0.533834 1.03849e-09 Final line search alpha, max atom move = 1 1.03849e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61871 | 0.61871 | 0.61871 | 0.0 | 84.95 Neigh | 0.026004 | 0.026004 | 0.026004 | 0.0 | 3.57 Comm | 0.020972 | 0.020972 | 0.020972 | 0.0 | 2.88 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.09 Other | | 0.06188 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 636185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636185 -388.99436 -388.99436 206.89086 250.66783 33.064114 336.94064 -388.99436 0 636200 -388.9961 -388.9961 -17.997279 -11.055787 111.17198 -154.10803 -388.9961 0 636300 -388.99676 -388.99676 -0.51316347 0.028964976 -2.5433615 0.97490611 -388.99676 0 636400 -388.99677 -388.99677 -0.95182194 -0.98181622 0.21018208 -2.0838317 -388.99677 0 636500 -388.99677 -388.99677 -0.63048804 -0.66579861 -1.217699 -0.0079665388 -388.99677 0 636600 -388.99677 -388.99677 -0.0018414985 -0.083133576 -0.19167596 0.26928504 -388.99677 0 636700 -388.99677 -388.99677 0.0051608565 -0.0073345682 -0.040114097 0.062931234 -388.99677 0 636800 -388.99677 -388.99677 -0.0032631349 -0.008279291 -0.0021999235 0.00068980985 -388.99677 0 636900 -388.99677 -388.99677 -7.8124947e-05 0.014001704 0.0029871673 -0.017223246 -388.99677 0 637000 -388.99677 -388.99677 4.2632729e-06 -5.3377021e-05 8.5406637e-06 5.7626176e-05 -388.99677 0 637100 -388.99677 -388.99677 -2.2730735e-08 -1.5477541e-08 -5.5457171e-09 -4.7168946e-08 -388.99677 0 637184 -388.99677 -388.99677 2.0142194e-10 3.0699617e-09 -3.6790133e-09 1.2133175e-09 -388.99677 0 Loop time of 0.97658 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994362783 -388.996770502 -388.996770502 Force two-norm initial, final = 0.520206 1.35297e-11 Force max component initial, final = 0.408343 4.46146e-12 Final line search alpha, max atom move = 1 4.46146e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83324 | 0.83324 | 0.83324 | 0.0 | 85.32 Neigh | 0.031152 | 0.031152 | 0.031152 | 0.0 | 3.19 Comm | 0.027882 | 0.027882 | 0.027882 | 0.0 | 2.86 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.09 Other | | 0.08321 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637184 -389.00249 -389.00249 139.03979 181.7131 12.966617 222.43966 -389.00249 0 637200 -389.00327 -389.00327 -18.282841 -18.107831 -17.951843 -18.788848 -389.00327 0 637300 -389.00346 -389.00346 4.9536756 0.77223073 6.570662 7.518134 -389.00346 0 637400 -389.00346 -389.00346 0.25697799 0.84361443 0.25552291 -0.32820338 -389.00346 0 637500 -389.00346 -389.00346 0.73898748 0.36406702 0.5997538 1.2531416 -389.00346 0 637600 -389.00346 -389.00346 0.013763146 -0.065481883 0.025620247 0.081151075 -389.00346 0 637700 -389.00346 -389.00346 -1.8612257e-05 -3.0139903e-05 -9.3452537e-05 6.7755668e-05 -389.00346 0 637800 -389.00346 -389.00346 6.4923504e-06 5.6873407e-06 6.4905931e-06 7.2991175e-06 -389.00346 0 637900 -389.00346 -389.00346 2.2013748e-08 -1.3466027e-08 9.5158507e-08 -1.5651235e-08 -389.00346 0 638000 -389.00346 -389.00346 2.8686531e-08 4.8278951e-08 1.8907121e-08 1.8873522e-08 -389.00346 0 638064 -389.00346 -389.00346 2.1681881e-09 7.8103748e-09 9.7081898e-10 -2.2766294e-09 -389.00346 0 Loop time of 0.83985 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002491669 -389.003461365 -389.003461365 Force two-norm initial, final = 0.35426 1.03607e-11 Force max component initial, final = 0.269699 9.47107e-12 Final line search alpha, max atom move = 1 9.47107e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72008 | 0.72008 | 0.72008 | 0.0 | 85.74 Neigh | 0.023706 | 0.023706 | 0.023706 | 0.0 | 2.82 Comm | 0.023934 | 0.023934 | 0.023934 | 0.0 | 2.85 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.10 Other | | 0.07112 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 638064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638064 -389.00793 -389.00793 67.534158 101.90974 -5.2325465 105.92528 -389.00793 0 638100 -389.00812 -389.00812 8.7923659 -0.64363811 18.064578 8.9561579 -389.00812 0 638200 -389.00813 -389.00813 0.97469765 0.41423858 0.17653598 2.3333184 -389.00813 0 638300 -389.00813 -389.00813 0.74548191 1.269915 0.64658925 0.31994151 -389.00813 0 638400 -389.00813 -389.00813 0.1537611 0.045982601 0.35794811 0.057352585 -389.00813 0 638500 -389.00814 -389.00814 0.079365473 0.058826819 0.079552063 0.099717537 -389.00814 0 638600 -389.00814 -389.00814 0.0097271724 0.0014806677 0.012030402 0.015670447 -389.00814 0 638700 -389.00814 -389.00814 0.00018617119 0.00026219387 -0.00028795927 0.00058427896 -389.00814 0 638800 -389.00814 -389.00814 2.6963253e-05 8.210052e-05 -2.3942139e-05 2.2731378e-05 -389.00814 0 638892 -389.00814 -389.00814 1.7002961e-08 1.573771e-08 1.6793447e-08 1.8477725e-08 -389.00814 0 Loop time of 0.811968 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007931344 -389.008135092 -389.008135092 Force two-norm initial, final = 0.180616 4.2683e-11 Force max component initial, final = 0.128466 2.24099e-11 Final line search alpha, max atom move = 1 2.24099e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70536 | 0.70536 | 0.70536 | 0.0 | 86.87 Neigh | 0.012429 | 0.012429 | 0.012429 | 0.0 | 1.53 Comm | 0.022445 | 0.022445 | 0.022445 | 0.0 | 2.76 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.10 Other | | 0.07074 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638892 -389.00908 -389.00908 -3.8762226 18.31271 -21.686818 -8.2545594 -389.00908 0 638900 -389.00909 -389.00909 1.0158815 -5.5341832 7.6561194 0.92570824 -389.00909 0 639000 -389.00909 -389.00909 0.068244938 0.3309626 -0.053095813 -0.073131968 -389.00909 0 639100 -389.00909 -389.00909 -0.0024012717 0.051879087 -0.013706421 -0.045376481 -389.00909 0 639200 -389.00909 -389.00909 -0.042976517 -0.0090262851 -0.14711299 0.027209729 -389.00909 0 639300 -389.00909 -389.00909 0.0019107921 0.0018209613 0.0019133043 0.0019981106 -389.00909 0 639400 -389.00909 -389.00909 -9.6483462e-06 -1.6751826e-05 -2.76823e-05 1.5489088e-05 -389.00909 0 639500 -389.00909 -389.00909 9.4176106e-10 -2.1410074e-08 5.964672e-08 -3.5411363e-08 -389.00909 0 639563 -389.00909 -389.00909 1.8091802e-09 3.4594488e-09 5.0964463e-09 -3.1283545e-09 -389.00909 0 Loop time of 0.629529 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00908346 -389.00908778 -389.00908778 Force two-norm initial, final = 0.0361558 1.27488e-11 Force max component initial, final = 0.0263052 6.1819e-12 Final line search alpha, max atom move = 1 6.1819e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55738 | 0.55738 | 0.55738 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016966 | 0.016966 | 0.016966 | 0.0 | 2.70 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.10 Other | | 0.0544 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639563 -389.00597 -389.00597 -73.097267 -64.451267 -37.466728 -117.3738 -389.00597 0 639600 -389.00625 -389.00625 -3.624401 -4.9106683 -2.7574204 -3.2051142 -389.00625 0 639700 -389.00627 -389.00627 -0.20887213 0.65619893 -1.7573696 0.4745543 -389.00627 0 639800 -389.00627 -389.00627 -0.69707766 -0.51142319 -0.42080323 -1.1590066 -389.00627 0 639900 -389.00627 -389.00627 -0.07883028 -0.040672875 -0.070225578 -0.12559239 -389.00627 0 640000 -389.00627 -389.00627 -0.0025352705 -0.0027280595 0.0012233911 -0.0061011431 -389.00627 0 640100 -389.00627 -389.00627 6.2254469e-08 -1.0357732e-06 -5.3974108e-07 1.7622777e-06 -389.00627 0 640200 -389.00627 -389.00627 1.3010231e-07 1.0307543e-06 -3.2723142e-07 -3.1321592e-07 -389.00627 0 640300 -389.00627 -389.00627 8.8572016e-09 3.312797e-08 4.3374502e-08 -4.9930866e-08 -389.00627 0 640384 -389.00627 -389.00627 2.7725254e-09 2.1259098e-09 9.1548908e-09 -2.9632244e-09 -389.00627 0 Loop time of 0.785126 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005973145 -389.006274146 -389.006274146 Force two-norm initial, final = 0.172537 1.28356e-11 Force max component initial, final = 0.142368 1.11025e-11 Final line search alpha, max atom move = 1 1.11025e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68457 | 0.68457 | 0.68457 | 0.0 | 87.19 Neigh | 0.010869 | 0.010869 | 0.010869 | 0.0 | 1.38 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 2.76 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.11 Other | | 0.06699 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 640384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640384 -389.0002 -389.0002 -140.15966 -143.39858 -53.337601 -223.74279 -389.0002 0 640400 -389.00104 -389.00104 -47.068604 -34.026055 -66.185411 -40.994346 -389.00104 0 640500 -389.0013 -389.0013 -2.5700416 -0.32961314 -2.9666898 -4.4138219 -389.0013 0 640600 -389.00131 -389.00131 -0.087566089 0.053449338 -0.20981986 -0.10632775 -389.00131 0 640700 -389.00131 -389.00131 -0.01204651 -0.019800642 -0.012761085 -0.0035778043 -389.00131 0 640800 -389.00131 -389.00131 -5.9386978e-05 -0.00010682755 -6.2718219e-05 -8.6151694e-06 -389.00131 0 640900 -389.00131 -389.00131 6.9347543e-09 -1.9178268e-07 5.7194115e-08 1.5539283e-07 -389.00131 0 640983 -389.00131 -389.00131 -6.8214107e-09 -9.5493689e-09 2.2296726e-09 -1.3144536e-08 -389.00131 0 Loop time of 0.579367 on 1 procs for 599 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 = -389.000195494 -389.001305045 -389.001305045 Force two-norm initial, final = 0.335713 3.36475e-11 Force max component initial, final = 0.271347 1.5941e-11 Final line search alpha, max atom move = 1 1.5941e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48629 | 0.48629 | 0.48629 | 0.0 | 83.93 Neigh | 0.027929 | 0.027929 | 0.027929 | 0.0 | 4.82 Comm | 0.016996 | 0.016996 | 0.016996 | 0.0 | 2.93 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.09 Other | | 0.04751 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640983 -388.99501 -388.99501 -204.37472 -214.20897 -69.700972 -329.21424 -388.99501 0 641000 -388.99689 -388.99689 12.869445 8.4942393 31.96896 -1.854864 -388.99689 0 641100 -388.99748 -388.99748 -2.2990996 2.0245006 -7.9308949 -0.99090465 -388.99748 0 641200 -388.99754 -388.99754 -0.16976434 -0.084106312 -0.11702395 -0.30816276 -388.99754 0 641300 -388.99754 -388.99754 -0.17531644 -0.24584429 -0.16191829 -0.11818675 -388.99754 0 641400 -388.99754 -388.99754 -0.67169496 -0.59965101 -0.66236038 -0.7530735 -388.99754 0 641500 -388.99754 -388.99754 0.0022974829 -0.0035578473 0.0011328665 0.0093174296 -388.99754 0 641600 -388.99754 -388.99754 0.016717638 0.020308024 0.016006189 0.0138387 -388.99754 0 641700 -388.99754 -388.99754 -0.00048798365 -0.00095254802 -0.0014338356 0.00092243263 -388.99754 0 641800 -388.99754 -388.99754 -4.6916702e-07 5.1820424e-07 -1.2065707e-06 -7.1913459e-07 -388.99754 0 641854 -388.99754 -388.99754 9.6275581e-08 9.8244792e-08 8.6319969e-08 1.0426198e-07 -388.99754 0 Loop time of 0.875595 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995013277 -388.997537411 -388.997537411 Force two-norm initial, final = 0.493995 2.04351e-10 Force max component initial, final = 0.399141 1.26406e-10 Final line search alpha, max atom move = 1 1.26406e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73486 | 0.73486 | 0.73486 | 0.0 | 83.93 Neigh | 0.040021 | 0.040021 | 0.040021 | 0.0 | 4.57 Comm | 0.025729 | 0.025729 | 0.025729 | 0.0 | 2.94 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.09 Other | | 0.07399 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 83 Dangerous builds = 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 : 641854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641854 -388.99543 -388.99543 -265.15654 -273.41182 -87.607574 -434.45022 -388.99543 0 641900 -388.99965 -388.99965 -21.015358 -95.331912 24.61481 7.67103 -388.99965 0 642000 -389.00005 -389.00005 -15.532657 -35.98536 4.9853733 -15.597985 -389.00005 0 642100 -389.00006 -389.00006 -0.31130637 -0.56735671 0.090933048 -0.45749545 -389.00006 0 642200 -389.00006 -389.00006 -0.011546558 -0.034465769 0.033055452 -0.033229357 -389.00006 0 642300 -389.00006 -389.00006 -0.00012649113 -0.00069824386 -0.00040179867 0.00072056912 -389.00006 0 642400 -389.00006 -389.00006 -3.9829246e-05 -3.7085432e-05 -2.9183414e-05 -5.3218892e-05 -389.00006 0 642500 -389.00006 -389.00006 -1.7662342e-06 -4.027201e-07 -2.6512325e-06 -2.24475e-06 -389.00006 0 642600 -389.00006 -389.00006 -5.4564228e-08 -3.7606953e-08 4.973902e-08 -1.7582475e-07 -389.00006 0 642700 -389.00006 -389.00006 -1.1901489e-08 -2.3871861e-08 3.2560388e-09 -1.5088644e-08 -389.00006 0 642724 -389.00006 -389.00006 -6.0017599e-09 -1.0725721e-08 -9.3918771e-09 2.1123187e-09 -389.00006 0 Loop time of 0.85248 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995428333 -389.000064981 -389.000064981 Force two-norm initial, final = 0.645158 2.29277e-11 Force max component initial, final = 0.52649 1.29917e-11 Final line search alpha, max atom move = 1 1.29917e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7261 | 0.7261 | 0.7261 | 0.0 | 85.17 Neigh | 0.028935 | 0.028935 | 0.028935 | 0.0 | 3.39 Comm | 0.02438 | 0.02438 | 0.02438 | 0.0 | 2.86 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.10 Other | | 0.07206 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 642724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642724 -389.00791 -389.00791 -319.57832 -315.54146 -107.30658 -535.88692 -389.00791 0 642800 -389.01489 -389.01489 -3.9493694 -1.7006212 -3.4325874 -6.7148994 -389.01489 0 642900 -389.01519 -389.01519 -2.1907371 -2.8618337 -3.4238009 -0.28657664 -389.01519 0 643000 -389.01519 -389.01519 1.6220568 1.2258121 1.4767235 2.1636348 -389.01519 0 643100 -389.01519 -389.01519 0.043344176 0.098380346 0.067387465 -0.035735284 -389.01519 0 643200 -389.01519 -389.01519 -0.0030577008 -0.0032006422 -0.0028134717 -0.0031589885 -389.01519 0 643300 -389.01519 -389.01519 3.5851857e-05 0.0001242439 0.00036390292 -0.00038059125 -389.01519 0 643400 -389.01519 -389.01519 7.228744e-05 8.4188613e-05 2.3959621e-05 0.00010871409 -389.01519 0 643500 -389.01519 -389.01519 2.1316654e-08 3.4000235e-08 -6.9896627e-09 3.693939e-08 -389.01519 0 643501 -389.01519 -389.01519 -3.9406337e-07 1.1011587e-06 4.5699575e-07 -2.7403446e-06 -389.01519 0 Loop time of 0.784818 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007906497 -389.015193193 -389.015193193 Force two-norm initial, final = 0.782402 3.6383e-09 Force max component initial, final = 0.649005 3.31881e-09 Final line search alpha, max atom move = 1 3.31881e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64687 | 0.64687 | 0.64687 | 0.0 | 82.42 Neigh | 0.050357 | 0.050357 | 0.050357 | 0.0 | 6.42 Comm | 0.023185 | 0.023185 | 0.023185 | 0.0 | 2.95 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.09 Other | | 0.06352 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 112 Dangerous builds = 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 : 643501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643501 -389.03898 -389.03898 -359.3877 -332.3276 -125.92032 -619.91519 -389.03898 0 643600 -389.04848 -389.04848 -35.392146 -59.525079 -3.8626041 -42.788754 -389.04848 0 643700 -389.04861 -389.04861 -6.8671871 -6.9615926 -5.6351035 -8.0048652 -389.04861 0 643800 -389.04862 -389.04862 1.0460854 1.0672751 0.79265225 1.2783288 -389.04862 0 643900 -389.04862 -389.04862 -2.3001859e-05 -0.00022300239 0.00060174768 -0.00044775087 -389.04862 0 644000 -389.04862 -389.04862 -1.9580486e-06 1.3258981e-05 -6.1365051e-06 -1.2996622e-05 -389.04862 0 644100 -389.04862 -389.04862 5.0575489e-08 4.9287579e-08 6.0478784e-08 4.1960104e-08 -389.04862 0 644200 -389.04862 -389.04862 9.3128374e-10 2.9429975e-09 -2.5716262e-09 2.42248e-09 -389.04862 0 644237 -389.04862 -389.04862 7.114925e-10 -3.7754391e-09 2.6607573e-09 3.2491593e-09 -389.04862 0 Loop time of 0.756172 on 1 procs for 736 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 = -389.038979158 -389.048617201 -389.048617201 Force two-norm initial, final = 0.886752 6.97985e-12 Force max component initial, final = 0.750166 4.56501e-12 Final line search alpha, max atom move = 1 4.56501e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62528 | 0.62528 | 0.62528 | 0.0 | 82.69 Neigh | 0.04561 | 0.04561 | 0.04561 | 0.0 | 6.03 Comm | 0.022265 | 0.022265 | 0.022265 | 0.0 | 2.94 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.06219 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644237 -389.09189 -389.09189 -374.91946 -318.00912 -138.56915 -668.1801 -389.09189 0 644300 -389.10184 -389.10184 -7.1755375 -18.827802 3.5327332 -6.231544 -389.10184 0 644400 -389.1024 -389.1024 0.59208358 0.7009168 -2.2462341 3.321568 -389.1024 0 644500 -389.10241 -389.10241 0.41747152 0.30818201 0.50248366 0.44174888 -389.10241 0 644600 -389.10241 -389.10241 0.00059482057 -0.014032306 0.014477714 0.0013390533 -389.10241 0 644700 -389.10241 -389.10241 9.3123173e-06 -0.00011174761 7.2740413e-05 6.6944148e-05 -389.10241 0 644800 -389.10241 -389.10241 7.9404653e-06 7.8959505e-06 7.8870008e-06 8.0384447e-06 -389.10241 0 644900 -389.10241 -389.10241 1.2239925e-08 8.6968128e-09 3.3351764e-08 -5.3288017e-09 -389.10241 0 644952 -389.10241 -389.10241 5.6899026e-10 5.7058704e-10 -2.5003988e-10 1.3864236e-09 -389.10241 0 Loop time of 0.760831 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 = -389.091886902 -389.102407382 -389.102407382 Force two-norm initial, final = 0.935292 2.4664e-12 Force max component initial, final = 0.807829 1.67631e-12 Final line search alpha, max atom move = 1 1.67631e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62772 | 0.62772 | 0.62772 | 0.0 | 82.51 Neigh | 0.046523 | 0.046523 | 0.046523 | 0.0 | 6.11 Comm | 0.022553 | 0.022553 | 0.022553 | 0.0 | 2.96 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.09 Other | | 0.06318 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 114 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644952 -389.16363 -389.16363 -362.5075 -275.45793 -141.58116 -670.4834 -389.16363 0 645000 -389.17228 -389.17228 13.51291 61.290357 -25.661467 4.909838 -389.17228 0 645100 -389.17312 -389.17312 26.037382 24.134298 22.017788 31.960059 -389.17312 0 645200 -389.17319 -389.17319 -0.79918785 -0.99623451 0.38689811 -1.7882271 -389.17319 0 645300 -389.1732 -389.1732 -1.4598127 -3.2414132 -1.4779072 0.33988225 -389.1732 0 645400 -389.1732 -389.1732 0.037456997 0.18199261 -0.055718434 -0.013903182 -389.1732 0 645500 -389.1732 -389.1732 0.0075871531 0.01244967 0.011018446 -0.00070665673 -389.1732 0 645600 -389.1732 -389.1732 0.0028751467 0.0029328866 0.0029750771 0.0027174764 -389.1732 0 645700 -389.1732 -389.1732 0.00027121474 0.00043089762 0.00013746929 0.00024527732 -389.1732 0 645739 -389.1732 -389.1732 -3.2717499e-06 -3.0756589e-06 -3.7016248e-06 -3.0379659e-06 -389.1732 0 Loop time of 0.860595 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 = -389.163634717 -389.173204649 -389.173204649 Force two-norm initial, final = 0.918303 1.01455e-08 Force max component initial, final = 0.809865 4.46708e-09 Final line search alpha, max atom move = 1 4.46708e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68486 | 0.68486 | 0.68486 | 0.0 | 79.58 Neigh | 0.07973 | 0.07973 | 0.07973 | 0.0 | 9.26 Comm | 0.027115 | 0.027115 | 0.027115 | 0.0 | 3.15 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.09 Other | | 0.06793 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 169 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645739 -389.24576 -389.24576 -326.58656 -216.84997 -133.78291 -629.1268 -389.24576 0 645800 -389.25288 -389.25288 -39.68341 -65.82805 -42.655425 -10.566756 -389.25288 0 645900 -389.25322 -389.25322 -0.51456673 -1.9986594 4.6300595 -4.1751003 -389.25322 0 646000 -389.25323 -389.25323 -0.41255963 -0.33705988 -0.830884 -0.069734996 -389.25323 0 646100 -389.25323 -389.25323 -11.58974 -15.398495 -11.857245 -7.5134807 -389.25323 0 646200 -389.25323 -389.25323 0.008519949 0.015794034 0.0074486856 0.0023171269 -389.25323 0 646300 -389.25323 -389.25323 0.0010327866 0.0010615285 0.0012609944 0.00077583681 -389.25323 0 646400 -389.25323 -389.25323 2.2389272e-05 2.4806462e-05 1.8093854e-05 2.4267498e-05 -389.25323 0 646500 -389.25323 -389.25323 -1.2885093e-08 -6.5078384e-09 -1.3309396e-07 1.0094652e-07 -389.25323 0 646531 -389.25323 -389.25323 -4.8321113e-08 -5.870191e-08 -6.3131915e-08 -2.3129512e-08 -389.25323 0 Loop time of 0.801134 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245761867 -389.2532279 -389.2532279 Force two-norm initial, final = 0.84412 1.11597e-10 Force max component initial, final = 0.759283 7.61374e-11 Final line search alpha, max atom move = 1 7.61374e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66179 | 0.66179 | 0.66179 | 0.0 | 82.61 Neigh | 0.049449 | 0.049449 | 0.049449 | 0.0 | 6.17 Comm | 0.024038 | 0.024038 | 0.024038 | 0.0 | 3.00 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.10 Other | | 0.06491 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 118 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646531 -389.32781 -389.32781 -276.91867 -158.23117 -116.92697 -555.59788 -389.32781 0 646600 -389.33257 -389.33257 46.789694 55.350403 40.136839 44.881841 -389.33257 0 646700 -389.33293 -389.33293 -7.1625303 -7.1054511 -4.5460417 -9.8360981 -389.33293 0 646800 -389.33293 -389.33293 -0.3124315 -0.16416633 -0.31366111 -0.45946706 -389.33293 0 646900 -389.33293 -389.33293 0.055180669 0.1698543 0.099033861 -0.10334615 -389.33293 0 647000 -389.33293 -389.33293 0.00016250887 -0.00029179804 0.0014846164 -0.00070529174 -389.33293 0 647100 -389.33293 -389.33293 6.9660317e-06 1.2265095e-05 7.5653367e-06 1.0676633e-06 -389.33293 0 647200 -389.33293 -389.33293 1.8983563e-06 2.1043805e-06 1.5858722e-06 2.0048162e-06 -389.33293 0 647300 -389.33293 -389.33293 -1.9918512e-08 -6.3139763e-09 -2.9505848e-08 -2.3935713e-08 -389.33293 0 647309 -389.33293 -389.33293 -4.1966081e-09 -4.2768867e-09 -4.1576005e-09 -4.1553372e-09 -389.33293 0 Loop time of 0.813536 on 1 procs for 778 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 = -389.327809817 -389.332934435 -389.332934435 Force two-norm initial, final = 0.732324 1.02513e-11 Force max component initial, final = 0.670087 5.15469e-12 Final line search alpha, max atom move = 1 5.15469e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66998 | 0.66998 | 0.66998 | 0.0 | 82.35 Neigh | 0.051049 | 0.051049 | 0.051049 | 0.0 | 6.27 Comm | 0.02417 | 0.02417 | 0.02417 | 0.0 | 2.97 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.10 Other | | 0.06739 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647309 -389.40034 -389.40034 -223.02772 -111.93974 -94.087692 -463.05574 -389.40034 0 647400 -389.4034 -389.4034 -9.0568413 -5.4246634 -10.703023 -11.042837 -389.4034 0 647500 -389.40345 -389.40345 -0.10232995 -1.1379184 3.336674 -2.5057455 -389.40345 0 647600 -389.40345 -389.40345 -0.22599851 -0.19490165 0.059969347 -0.54306322 -389.40345 0 647700 -389.40345 -389.40345 0.078697984 0.079047775 0.21984597 -0.062799793 -389.40345 0 647800 -389.40345 -389.40345 -0.19177419 -0.12494824 -0.22836913 -0.2220052 -389.40345 0 647900 -389.40345 -389.40345 0.012808967 0.012903586 0.012236916 0.013286398 -389.40345 0 648000 -389.40345 -389.40345 -8.1388744e-06 -0.00096212131 0.00017520016 0.00076250453 -389.40345 0 648100 -389.40345 -389.40345 -5.186906e-08 -9.6449949e-07 7.3618683e-08 7.3527363e-07 -389.40345 0 648200 -389.40345 -389.40345 -4.2147379e-09 -4.4384859e-09 -4.6603803e-09 -3.5453475e-09 -389.40345 0 648226 -389.40345 -389.40345 2.7155401e-09 -2.4194957e-09 -9.6689175e-09 2.0235034e-08 -389.40345 0 Loop time of 0.945849 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400339464 -389.403451628 -389.403451628 Force two-norm initial, final = 0.601867 2.78189e-11 Force max component initial, final = 0.558182 2.43964e-11 Final line search alpha, max atom move = 1 2.43964e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79633 | 0.79633 | 0.79633 | 0.0 | 84.19 Neigh | 0.041843 | 0.041843 | 0.041843 | 0.0 | 4.42 Comm | 0.027281 | 0.027281 | 0.027281 | 0.0 | 2.88 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.10 Other | | 0.07929 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648226 -389.4564 -389.4564 -170.5186 -82.907388 -68.414807 -360.23361 -389.4564 0 648300 -389.45797 -389.45797 -3.0735892 -1.3031351 -2.4825342 -5.4350983 -389.45797 0 648400 -389.45802 -389.45802 3.6157054 2.0399917 0.75589404 8.0512306 -389.45802 0 648500 -389.45802 -389.45802 1.3610123 2.2165661 -0.37802092 2.2444919 -389.45802 0 648600 -389.45802 -389.45802 3.9084252 3.6768312 4.4267122 3.6217321 -389.45802 0 648700 -389.45802 -389.45802 0.0051343182 0.024353771 -0.0011587895 -0.0077920267 -389.45802 0 648800 -389.45802 -389.45802 0.0001177053 -8.9656412e-05 0.00046025793 -1.7485619e-05 -389.45802 0 648900 -389.45802 -389.45802 9.6068829e-05 0.00013619347 0.00020803898 -5.6025959e-05 -389.45802 0 649000 -389.45802 -389.45802 2.3953683e-08 -8.9369032e-07 1.8026833e-06 -8.3713189e-07 -389.45802 0 649010 -389.45802 -389.45802 1.0764991e-09 -8.4610608e-09 -7.7551005e-09 1.9445659e-08 -389.45802 0 Loop time of 0.779614 on 1 procs for 784 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 = -389.456402465 -389.458021104 -389.458021104 Force two-norm initial, final = 0.463951 6.6358e-11 Force max component initial, final = 0.434067 2.34348e-11 Final line search alpha, max atom move = 1 2.34348e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65182 | 0.65182 | 0.65182 | 0.0 | 83.61 Neigh | 0.039303 | 0.039303 | 0.039303 | 0.0 | 5.04 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 2.92 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.09 Other | | 0.06485 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 649010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649010 -389.49178 -389.49178 -118.18352 -63.172653 -42.49385 -248.88406 -389.49178 0 649100 -389.49241 -389.49241 -3.8912152 -4.2512408 -3.5601512 -3.8622538 -389.49241 0 649200 -389.49242 -389.49242 1.8501188 1.9976402 1.1618408 2.3908756 -389.49242 0 649300 -389.49242 -389.49242 -0.36822903 0.4338787 -1.1428361 -0.39572964 -389.49242 0 649400 -389.49242 -389.49242 -0.014560306 -0.0076090463 0.020169111 -0.056240982 -389.49242 0 649500 -389.49242 -389.49242 0.059189261 -0.055010467 0.1276066 0.10497165 -389.49242 0 649600 -389.49242 -389.49242 0.014474926 0.027904477 0.0033645876 0.012155714 -389.49242 0 649700 -389.49242 -389.49242 0.0041852232 -0.0007868427 -0.0010096748 0.014352187 -389.49242 0 649800 -389.49242 -389.49242 -8.7042076e-07 6.2229597e-06 -1.0872609e-05 2.0383873e-06 -389.49242 0 649900 -389.49242 -389.49242 -6.3558592e-08 -8.2670213e-08 -6.2805155e-08 -4.5200409e-08 -389.49242 0 649902 -389.49242 -389.49242 5.9079499e-09 4.6277086e-09 3.32708e-09 9.769061e-09 -389.49242 0 Loop time of 0.877678 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.491779944 -389.492418755 -389.492418755 Force two-norm initial, final = 0.319195 1.67251e-11 Force max component initial, final = 0.299812 1.17693e-11 Final line search alpha, max atom move = 1 1.17693e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75003 | 0.75003 | 0.75003 | 0.0 | 85.46 Neigh | 0.027948 | 0.027948 | 0.027948 | 0.0 | 3.18 Comm | 0.024719 | 0.024719 | 0.024719 | 0.0 | 2.82 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.09 Other | | 0.07396 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649902 -389.50485 -389.50485 -65.891538 -43.744011 -18.778326 -135.15228 -389.50485 0 650000 -389.50498 -389.50498 0.43320111 -2.5793986 4.486011 -0.6070091 -389.50498 0 650100 -389.50499 -389.50499 -0.029450767 0.0013057589 -0.015155011 -0.074503047 -389.50499 0 650200 -389.50499 -389.50499 -0.00089246656 -0.0037203229 0.00016682601 0.00087609722 -389.50499 0 650300 -389.50499 -389.50499 -0.00068925575 -0.00067814961 -0.0006970003 -0.00069261735 -389.50499 0 650400 -389.50499 -389.50499 -2.6212547e-09 -3.7901562e-09 -4.9466725e-09 8.7306462e-10 -389.50499 0 650454 -389.50499 -389.50499 1.319749e-09 -4.3111026e-09 -2.6735714e-10 8.5377066e-09 -389.50499 0 Loop time of 0.554904 on 1 procs for 552 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 = -389.504852244 -389.504985046 -389.504985046 Force two-norm initial, final = 0.173973 1.97962e-11 Force max component initial, final = 0.162778 1.02834e-11 Final line search alpha, max atom move = 1 1.02834e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47425 | 0.47425 | 0.47425 | 0.0 | 85.47 Neigh | 0.017138 | 0.017138 | 0.017138 | 0.0 | 3.09 Comm | 0.015664 | 0.015664 | 0.015664 | 0.0 | 2.82 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.10 Other | | 0.04721 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 650454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650454 -389.49653 -389.49653 -11.964269 -16.129617 1.4327081 -21.195898 -389.49653 0 650500 -389.49655 -389.49655 -0.1093292 -0.040578606 -0.12977177 -0.15763721 -389.49655 0 650600 -389.49655 -389.49655 0.00042924569 -1.9081886e-05 0.0017715682 -0.0004647492 -389.49655 0 650700 -389.49655 -389.49655 0.0036551513 0.0043737239 0.0038672609 0.002724469 -389.49655 0 650704 -389.49655 -389.49655 2.7625098e-05 -0.00026753263 -6.7164283e-05 0.00041757221 -389.49655 0 Loop time of 0.258162 on 1 procs for 250 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 = -389.496525328 -389.496546241 -389.496546241 Force two-norm initial, final = 0.0370262 7.44481e-07 Force max component initial, final = 0.025526 5.0288e-07 Final line search alpha, max atom move = 1 5.0288e-07 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22459 | 0.22459 | 0.22459 | 0.0 | 87.00 Neigh | 0.0031579 | 0.0031579 | 0.0031579 | 0.0 | 1.22 Comm | 0.0072646 | 0.0072646 | 0.0072646 | 0.0 | 2.81 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.10 Other | | 0.02282 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 650704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650704 -389.46977 -389.46977 41.043562 19.007053 16.843083 87.280549 -389.46977 0 650800 -389.46998 -389.46998 0.71548341 0.59102 0.91372112 0.64170911 -389.46998 0 650900 -389.46999 -389.46999 -0.0037923719 -0.0083981579 0.0015932358 -0.0045721935 -389.46999 0 651000 -389.46999 -389.46999 9.3724699e-06 4.2399557e-05 8.2588279e-06 -2.2540975e-05 -389.46999 0 651100 -389.46999 -389.46999 3.0856423e-07 1.7429782e-06 2.2128821e-06 -3.0301676e-06 -389.46999 0 651200 -389.46999 -389.46999 6.454517e-10 3.4044049e-09 -2.4994178e-09 1.031368e-09 -389.46999 0 651218 -389.46999 -389.46999 1.7482781e-09 4.0823397e-09 1.5404467e-10 1.0084498e-09 -389.46999 0 Loop time of 0.518902 on 1 procs for 514 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 = -389.469765489 -389.469985687 -389.469985687 Force two-norm initial, final = 0.119684 6.76729e-12 Force max component initial, final = 0.10511 4.91668e-12 Final line search alpha, max atom move = 1 4.91668e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44538 | 0.44538 | 0.44538 | 0.0 | 85.83 Neigh | 0.013793 | 0.013793 | 0.013793 | 0.0 | 2.66 Comm | 0.01449 | 0.01449 | 0.01449 | 0.0 | 2.79 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.10 Other | | 0.04464 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 651218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651218 -389.42914 -389.42914 88.704721 55.69276 26.729959 183.69144 -389.42914 0 651300 -389.42975 -389.42975 -3.15315 -1.804291 -5.9923566 -1.6628023 -389.42975 0 651400 -389.42976 -389.42976 -0.71001264 -0.37604479 -0.46234587 -1.2916473 -389.42976 0 651500 -389.42976 -389.42976 -0.93265303 -0.23318626 -1.4877424 -1.0770305 -389.42976 0 651600 -389.42976 -389.42976 -0.13685672 -3.0056545 1.3475284 1.2475559 -389.42976 0 651700 -389.42976 -389.42976 0.0043764872 -0.00012332082 -0.0039988294 0.017251612 -389.42976 0 651800 -389.42976 -389.42976 0.0030039252 0.014708384 0.017039833 -0.022736441 -389.42976 0 651900 -389.42976 -389.42976 0.00080658664 -0.0023048714 0.0047728839 -4.8252602e-05 -389.42976 0 652000 -389.42976 -389.42976 1.7931299e-08 -4.8439372e-06 1.8559667e-05 -1.3661936e-05 -389.42976 0 652100 -389.42976 -389.42976 -9.8205975e-09 -1.4780388e-08 -4.3335762e-09 -1.0347828e-08 -389.42976 0 652194 -389.42976 -389.42976 -6.1329112e-09 -9.4465379e-09 -4.3525914e-09 -4.5996043e-09 -389.42976 0 Loop time of 0.96405 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429136916 -389.429761017 -389.429761017 Force two-norm initial, final = 0.244654 1.44753e-11 Force max component initial, final = 0.22123 1.13787e-11 Final line search alpha, max atom move = 1 1.13787e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83231 | 0.83231 | 0.83231 | 0.0 | 86.33 Neigh | 0.020837 | 0.020837 | 0.020837 | 0.0 | 2.16 Comm | 0.027095 | 0.027095 | 0.027095 | 0.0 | 2.81 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.10 Other | | 0.08272 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652194 -389.38019 -389.38019 128.22816 90.027656 31.66684 262.99 -389.38019 0 652200 -389.38085 -389.38085 38.912409 38.961881 33.07909 44.696257 -389.38085 0 652300 -389.38129 -389.38129 1.0219962 1.2762982 0.043192161 1.7464981 -389.38129 0 652400 -389.3813 -389.3813 1.4083902 2.9840878 1.331318 -0.090235256 -389.3813 0 652500 -389.3813 -389.3813 1.3021583 -0.21316593 2.6482531 1.4713876 -389.3813 0 652600 -389.3813 -389.3813 -0.37703162 -0.4607909 -0.545824 -0.12447995 -389.3813 0 652700 -389.3813 -389.3813 -0.00047170922 3.727313e-05 0.00020677879 -0.0016591796 -389.3813 0 652800 -389.3813 -389.3813 -0.01027098 -0.011059387 -0.011103229 -0.008650325 -389.3813 0 652900 -389.3813 -389.3813 0.00028797003 0.00030656048 0.00029341461 0.00026393501 -389.3813 0 653000 -389.3813 -389.3813 -1.7552098e-07 -1.2797592e-06 1.7403717e-06 -9.8717538e-07 -389.3813 0 653048 -389.3813 -389.3813 7.4967655e-09 7.5838701e-09 3.715311e-10 1.4534895e-08 -389.3813 0 Loop time of 0.818862 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 = -389.380194086 -389.381302809 -389.381302809 Force two-norm initial, final = 0.349083 2.73673e-11 Force max component initial, final = 0.316779 1.75059e-11 Final line search alpha, max atom move = 1 1.75059e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69843 | 0.69843 | 0.69843 | 0.0 | 85.29 Neigh | 0.028487 | 0.028487 | 0.028487 | 0.0 | 3.48 Comm | 0.023269 | 0.023269 | 0.023269 | 0.0 | 2.84 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.09 Other | | 0.06776 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653048 -389.32878 -389.32878 158.40475 119.27589 33.08952 322.84885 -389.32878 0 653100 -389.33028 -389.33028 -20.679484 12.516973 -48.826264 -25.729161 -389.33028 0 653200 -389.33033 -389.33033 0.014444032 -0.30360697 0.38083679 -0.033897722 -389.33033 0 653300 -389.33033 -389.33033 0.46535444 1.1655265 -0.14828572 0.37882254 -389.33033 0 653400 -389.33033 -389.33033 0.019890306 0.12764562 -0.14231241 0.07433771 -389.33033 0 653500 -389.33033 -389.33033 -0.095204992 -0.086993926 -0.093771138 -0.10484991 -389.33033 0 653600 -389.33033 -389.33033 0.0076515621 -0.072158459 -0.019407918 0.11452106 -389.33033 0 653700 -389.33033 -389.33033 -0.010473584 0.042878096 0.056877784 -0.13117663 -389.33033 0 653800 -389.33033 -389.33033 0.004019068 0.025908484 -0.010644951 -0.0032063287 -389.33033 0 653900 -389.33033 -389.33033 3.036911e-05 -0.00067184148 0.00019480364 0.00056814516 -389.33033 0 654000 -389.33033 -389.33033 -3.5916297e-07 -4.8307634e-07 -2.8953992e-07 -3.0487266e-07 -389.33033 0 654100 -389.33033 -389.33033 2.499512e-09 4.9449839e-08 1.1444112e-08 -5.3395415e-08 -389.33033 0 654133 -389.33033 -389.33033 -4.4646631e-09 -4.1577489e-09 -5.8642798e-09 -3.3719607e-09 -389.33033 0 Loop time of 1.0709 on 1 procs for 1085 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328781669 -389.330332991 -389.330332991 Force two-norm initial, final = 0.428588 1.04923e-11 Force max component initial, final = 0.388965 7.06843e-12 Final line search alpha, max atom move = 1 7.06843e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91865 | 0.91865 | 0.91865 | 0.0 | 85.78 Neigh | 0.029292 | 0.029292 | 0.029292 | 0.0 | 2.74 Comm | 0.030351 | 0.030351 | 0.030351 | 0.0 | 2.83 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.10 Other | | 0.09136 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 654133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654133 -389.28032 -389.28032 177.28918 139.93481 32.161534 359.77119 -389.28032 0 654200 -389.28204 -389.28204 -56.784629 -73.704328 -85.675135 -10.974424 -389.28204 0 654300 -389.28213 -389.28213 1.9868083 5.6038019 -4.7012116 5.0578347 -389.28213 0 654400 -389.28215 -389.28215 -0.26392753 0.019311136 0.16998666 -0.9810804 -389.28215 0 654500 -389.28215 -389.28215 -0.65004257 -0.80690505 -1.3660874 0.22286473 -389.28215 0 654600 -389.28215 -389.28215 -0.011505881 0.066767711 -0.041268033 -0.060017321 -389.28215 0 654700 -389.28215 -389.28215 -0.00012645786 -0.00012854666 -1.1569066e-05 -0.00023925785 -389.28215 0 654800 -389.28215 -389.28215 -2.4969588e-07 -1.419147e-06 4.4403885e-06 -3.7703291e-06 -389.28215 0 654900 -389.28215 -389.28215 -2.0019134e-06 -2.077356e-06 -1.9291132e-06 -1.9992712e-06 -389.28215 0 654901 -389.28215 -389.28215 6.5079739e-09 -9.2227801e-08 7.3349376e-08 3.8402347e-08 -389.28215 0 Loop time of 0.741836 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280322454 -389.282146992 -389.282146992 Force two-norm initial, final = 0.477811 2.83708e-10 Force max component initial, final = 0.43357 1.11173e-10 Final line search alpha, max atom move = 1 1.11173e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62651 | 0.62651 | 0.62651 | 0.0 | 84.45 Neigh | 0.031449 | 0.031449 | 0.031449 | 0.0 | 4.24 Comm | 0.021454 | 0.021454 | 0.021454 | 0.0 | 2.89 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.09 Other | | 0.06157 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654901 -389.23911 -389.23911 182.69118 147.89684 29.977362 370.19934 -389.23911 0 655000 -389.24089 -389.24089 1.0248493 -0.68697905 3.242859 0.51866803 -389.24089 0 655100 -389.24093 -389.24093 1.6277282 2.3971247 0.98878205 1.4972779 -389.24093 0 655200 -389.24093 -389.24093 -0.014115038 -0.027240682 -0.012556024 -0.0025484069 -389.24093 0 655300 -389.24093 -389.24093 -0.01940822 -0.015442813 -0.021476082 -0.021305764 -389.24093 0 655392 -389.24093 -389.24093 -0.0016979108 -0.0016914216 -0.0018991166 -0.0015031942 -389.24093 0 Loop time of 0.51541 on 1 procs for 491 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 = -389.239112443 -389.240934406 -389.240934406 Force two-norm initial, final = 0.491092 3.59985e-06 Force max component initial, final = 0.446283 2.29078e-06 Final line search alpha, max atom move = 1 2.29078e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42622 | 0.42622 | 0.42622 | 0.0 | 82.70 Neigh | 0.030932 | 0.030932 | 0.030932 | 0.0 | 6.00 Comm | 0.015199 | 0.015199 | 0.015199 | 0.0 | 2.95 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.09 Other | | 0.04251 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 70 Dangerous builds = 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 : 655392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655392 -389.20782 -389.20782 172.78351 139.11067 27.365178 351.87469 -389.20782 0 655400 -389.20857 -389.20857 -43.337487 -41.976561 -39.745768 -48.290133 -389.20857 0 655500 -389.2093 -389.2093 5.4743646 7.779036 4.858431 3.7856268 -389.2093 0 655600 -389.20933 -389.20933 -0.82078253 -1.0679392 -0.56618889 -0.82821955 -389.20933 0 655700 -389.20933 -389.20933 -0.19152639 0.089434843 -0.2245395 -0.43947452 -389.20933 0 655800 -389.20933 -389.20933 -0.005004554 -0.0018626973 0.0039822786 -0.017133243 -389.20933 0 655900 -389.20933 -389.20933 -0.0024034504 -0.015087038 0.0041924656 0.0036842215 -389.20933 0 656000 -389.20933 -389.20933 -0.00010081656 0.00058990617 -0.00061718313 -0.00027517271 -389.20933 0 656100 -389.20933 -389.20933 -4.9276796e-08 1.8004153e-06 -4.7813182e-06 2.8330725e-06 -389.20933 0 656200 -389.20933 -389.20933 -8.5673762e-09 -8.4097266e-09 -1.1361307e-08 -5.9310955e-09 -389.20933 0 656227 -389.20933 -389.20933 2.6302787e-09 2.5273382e-09 3.4244359e-09 1.939062e-09 -389.20933 0 Loop time of 0.852781 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207815379 -389.209327301 -389.209327301 Force two-norm initial, final = 0.46426 1.23216e-11 Force max component initial, final = 0.424342 4.13205e-12 Final line search alpha, max atom move = 1 4.13205e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71669 | 0.71669 | 0.71669 | 0.0 | 84.04 Neigh | 0.039234 | 0.039234 | 0.039234 | 0.0 | 4.60 Comm | 0.024601 | 0.024601 | 0.024601 | 0.0 | 2.88 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.09 Other | | 0.07132 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 89 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 : 656227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656227 -389.18736 -389.18736 147.03303 110.97941 24.608156 305.51151 -389.18736 0 656300 -389.18829 -389.18829 2.5414918 9.2423656 11.076216 -12.694106 -389.18829 0 656400 -389.18835 -389.18835 4.050836 6.9623624 0.2118753 4.9782705 -389.18835 0 656500 -389.18835 -389.18835 -0.31861618 -0.40270429 0.015154369 -0.56829863 -389.18835 0 656600 -389.18835 -389.18835 -0.00586708 -0.0075670648 -0.013048969 0.003014794 -389.18835 0 656700 -389.18835 -389.18835 0.0020039347 0.0027906578 0.0040704725 -0.00084932624 -389.18835 0 656800 -389.18835 -389.18835 -0.00033734111 -0.00031937758 -0.00037981861 -0.00031282714 -389.18835 0 656900 -389.18835 -389.18835 2.2356781e-05 2.1554622e-05 2.3037966e-05 2.2477754e-05 -389.18835 0 657000 -389.18835 -389.18835 -1.3738384e-08 -7.126834e-08 3.4058421e-08 -4.0052329e-09 -389.18835 0 657048 -389.18835 -389.18835 -9.1705654e-10 -4.1053233e-10 -1.8777167e-10 -2.1528656e-09 -389.18835 0 Loop time of 0.7773 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187356223 -389.18834619 -389.18834619 Force two-norm initial, final = 0.397405 8.17044e-12 Force max component initial, final = 0.368556 2.59684e-12 Final line search alpha, max atom move = 1 2.59684e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66829 | 0.66829 | 0.66829 | 0.0 | 85.98 Neigh | 0.021768 | 0.021768 | 0.021768 | 0.0 | 2.80 Comm | 0.021927 | 0.021927 | 0.021927 | 0.0 | 2.82 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.10 Other | | 0.0644 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657048 -389.17738 -389.17738 109.72879 66.965641 22.464693 239.75604 -389.17738 0 657100 -389.17782 -389.17782 -1.7185159 -0.6752939 -1.55057 -2.9296839 -389.17782 0 657200 -389.17785 -389.17785 -0.98153965 -0.30427593 -1.4575225 -1.1828205 -389.17785 0 657300 -389.17785 -389.17785 -1.2613911 -1.2456729 -1.6459774 -0.89252303 -389.17785 0 657400 -389.17785 -389.17785 -0.124542 0.3033016 -0.43132092 -0.24560669 -389.17785 0 657500 -389.17785 -389.17785 -0.0030715021 -0.0047444581 0.0034796011 -0.0079496493 -389.17785 0 657581 -389.17785 -389.17785 -5.7546351e-05 0.00015271182 -0.00010566827 -0.0002196826 -389.17785 0 Loop time of 0.549283 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.177379031 -389.177853873 -389.177853873 Force two-norm initial, final = 0.303458 3.55218e-07 Force max component initial, final = 0.289315 2.65067e-07 Final line search alpha, max atom move = 1 2.65067e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45956 | 0.45956 | 0.45956 | 0.0 | 83.66 Neigh | 0.026514 | 0.026514 | 0.026514 | 0.0 | 4.83 Comm | 0.016174 | 0.016174 | 0.016174 | 0.0 | 2.94 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.09 Other | | 0.04645 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 657581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657581 -389.17708 -389.17708 66.664566 14.80364 22.012391 163.17767 -389.17708 0 657600 -389.17719 -389.17719 17.167454 -11.271198 67.771798 -4.9982387 -389.17719 0 657700 -389.17723 -389.17723 1.7495216 1.5070317 1.7370881 2.0044449 -389.17723 0 657800 -389.17724 -389.17724 -0.25250445 -0.25391766 -0.29925291 -0.20434277 -389.17724 0 657900 -389.17724 -389.17724 -0.0017386356 0.0090922913 -0.013143469 -0.0011647292 -389.17724 0 658000 -389.17724 -389.17724 7.337522e-07 -3.0639914e-05 -1.4390148e-05 4.7231318e-05 -389.17724 0 658003 -389.17724 -389.17724 1.2312803e-05 3.6276625e-05 -1.7263961e-05 1.7925745e-05 -389.17724 0 Loop time of 0.401836 on 1 procs for 422 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 = -389.177083826 -389.177235156 -389.177235156 Force two-norm initial, final = 0.200486 6.32608e-08 Force max component initial, final = 0.196949 4.37908e-08 Final line search alpha, max atom move = 1 4.37908e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34295 | 0.34295 | 0.34295 | 0.0 | 85.35 Neigh | 0.012618 | 0.012618 | 0.012618 | 0.0 | 3.14 Comm | 0.011638 | 0.011638 | 0.011638 | 0.0 | 2.90 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.10 Other | | 0.03409 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 658003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658003 -389.18574 -389.18574 23.177019 -37.019284 23.561934 82.988408 -389.18574 0 658100 -389.18583 -389.18583 -0.75203496 -0.76528214 -0.71333799 -0.77748475 -389.18583 0 658200 -389.18583 -389.18583 -0.01939747 -0.018646512 0.016783197 -0.056329095 -389.18583 0 658300 -389.18583 -389.18583 -0.00080043718 -0.00039645583 -0.0043177458 0.0023128901 -389.18583 0 658400 -389.18583 -389.18583 3.9551469e-05 0.00053356418 -0.00045379532 3.8885542e-05 -389.18583 0 658500 -389.18583 -389.18583 6.1844878e-07 -1.1214425e-06 -1.9330659e-06 4.9098547e-06 -389.18583 0 658506 -389.18583 -389.18583 4.841425e-07 -2.8425466e-07 -3.4424651e-07 2.0809287e-06 -389.18583 0 Loop time of 0.468628 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 = -389.185738367 -389.185834067 -389.185834067 Force two-norm initial, final = 0.118326 2.62563e-09 Force max component initial, final = 0.100175 2.51171e-09 Final line search alpha, max atom move = 1 2.51171e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40951 | 0.40951 | 0.40951 | 0.0 | 87.38 Neigh | 0.0049942 | 0.0049942 | 0.0049942 | 0.0 | 1.07 Comm | 0.013168 | 0.013168 | 0.013168 | 0.0 | 2.81 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.09 Other | | 0.04044 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 658506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658506 -389.20271 -389.20271 -16.800931 -82.044968 26.211659 5.4305149 -389.20271 0 658600 -389.20297 -389.20297 0.53601614 0.099386426 1.1401224 0.36853958 -389.20297 0 658700 -389.20297 -389.20297 0.22821737 0.39221563 -0.1488993 0.44133577 -389.20297 0 658800 -389.20297 -389.20297 0.24068593 0.73846027 -0.12775058 0.11134809 -389.20297 0 658900 -389.20297 -389.20297 0.092855019 0.098484039 0.092666722 0.087414296 -389.20297 0 659000 -389.20297 -389.20297 0.00063412204 0.00039846685 0.00093630613 0.00056759314 -389.20297 0 659100 -389.20297 -389.20297 1.7560821e-06 1.8690039e-06 2.426687e-06 9.7255534e-07 -389.20297 0 659200 -389.20297 -389.20297 1.0935344e-08 -1.4584758e-09 1.0487046e-08 2.3777461e-08 -389.20297 0 659214 -389.20297 -389.20297 2.48487e-09 -3.1741643e-09 9.0767509e-09 1.5520234e-09 -389.20297 0 Loop time of 0.663496 on 1 procs for 708 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 = -389.202705165 -389.202973149 -389.202973149 Force two-norm initial, final = 0.117825 1.19104e-11 Force max component initial, final = 0.0990386 1.09552e-11 Final line search alpha, max atom move = 1 1.09552e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5796 | 0.5796 | 0.5796 | 0.0 | 87.36 Neigh | 0.0071454 | 0.0071454 | 0.0071454 | 0.0 | 1.08 Comm | 0.018535 | 0.018535 | 0.018535 | 0.0 | 2.79 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.10 Other | | 0.05744 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 14 Dangerous builds = 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 : 659214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659214 -389.22717 -389.22717 -50.893443 -116.46692 28.353735 -64.567144 -389.22717 0 659300 -389.22772 -389.22772 -1.7354164 -0.48822148 -2.8168658 -1.9011621 -389.22772 0 659400 -389.22772 -389.22772 0.073880482 0.14222476 0.063701442 0.015715249 -389.22772 0 659500 -389.22772 -389.22772 0.11797856 0.11710209 0.1917534 0.045080196 -389.22772 0 659600 -389.22772 -389.22772 -0.028483844 -0.027466878 -0.032266408 -0.025718244 -389.22772 0 659700 -389.22772 -389.22772 -0.00030170441 0.00037760993 -0.00040096287 -0.0008817603 -389.22772 0 659800 -389.22772 -389.22772 1.554204e-07 -8.8545407e-07 4.4029393e-07 9.1142135e-07 -389.22772 0 659900 -389.22772 -389.22772 1.1775862e-09 -1.7932549e-08 2.0851608e-08 6.136992e-10 -389.22772 0 660000 -389.22772 -389.22772 -3.4625674e-09 -3.5854484e-09 -6.1128698e-10 -6.1909667e-09 -389.22772 0 660069 -389.22772 -389.22772 4.907702e-10 2.8403248e-09 -2.5778864e-10 -1.1102256e-09 -389.22772 0 Loop time of 0.800781 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.227168598 -389.227719498 -389.227719498 Force two-norm initial, final = 0.179615 4.05338e-12 Force max component initial, final = 0.140582 3.42857e-12 Final line search alpha, max atom move = 1 3.42857e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70296 | 0.70296 | 0.70296 | 0.0 | 87.78 Neigh | 0.0035107 | 0.0035107 | 0.0035107 | 0.0 | 0.44 Comm | 0.022231 | 0.022231 | 0.022231 | 0.0 | 2.78 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.10 Other | | 0.07109 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 660069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660069 -389.25773 -389.25773 -77.109988 -137.70978 29.080096 -122.70028 -389.25773 0 660100 -389.25848 -389.25848 6.0470462 5.7790633 7.4403385 4.921737 -389.25848 0 660200 -389.25853 -389.25853 -0.0042002244 -0.14522009 0.14605236 -0.013432937 -389.25853 0 660300 -389.25853 -389.25853 0.072998823 0.075040757 0.071535955 0.072419757 -389.25853 0 660400 -389.25853 -389.25853 -0.010855164 -0.043492194 -0.00078021816 0.01170692 -389.25853 0 660437 -389.25853 -389.25853 -0.000348255 -0.00029877271 -0.00042661214 -0.00031938016 -389.25853 0 Loop time of 0.357405 on 1 procs for 368 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 = -389.257727059 -389.258533779 -389.258533779 Force two-norm initial, final = 0.240387 1.41444e-06 Force max component initial, final = 0.166202 5.14708e-07 Final line search alpha, max atom move = 1 5.14708e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30351 | 0.30351 | 0.30351 | 0.0 | 84.92 Neigh | 0.013211 | 0.013211 | 0.013211 | 0.0 | 3.70 Comm | 0.01023 | 0.01023 | 0.01023 | 0.0 | 2.86 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.09 Other | | 0.03007 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660437 -389.29207 -389.29207 -92.489806 -142.6937 28.345799 -163.12152 -389.29207 0 660500 -389.29297 -389.29297 -7.6671617 -2.5985644 -16.780173 -3.6227477 -389.29297 0 660600 -389.29299 -389.29299 -1.0461862 -1.9479714 -0.45740195 -0.73318535 -389.29299 0 660700 -389.29299 -389.29299 -0.7813987 -1.1240354 -1.4780153 0.25785466 -389.29299 0 660800 -389.29299 -389.29299 0.22964142 0.2268446 0.1398526 0.32222706 -389.29299 0 660900 -389.29299 -389.29299 -0.011431501 0.034506327 -0.057331179 -0.011469652 -389.29299 0 661000 -389.29299 -389.29299 -0.0059064477 0.0097188309 -0.010416879 -0.017021295 -389.29299 0 661100 -389.29299 -389.29299 0.025632057 0.031605313 0.01222613 0.033064727 -389.29299 0 661200 -389.29299 -389.29299 8.3297018e-05 7.0512632e-05 8.0325816e-05 9.9052608e-05 -389.29299 0 661300 -389.29299 -389.29299 1.4008816e-07 1.5935406e-07 1.6530803e-07 9.5602389e-08 -389.29299 0 661388 -389.29299 -389.29299 -1.8389181e-08 -1.441683e-08 -1.6710676e-08 -2.4040037e-08 -389.29299 0 Loop time of 0.890069 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.292070936 -389.29299291 -389.29299291 Force two-norm initial, final = 0.277738 3.94087e-11 Force max component initial, final = 0.196837 2.90089e-11 Final line search alpha, max atom move = 1 2.90089e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77592 | 0.77592 | 0.77592 | 0.0 | 87.18 Neigh | 0.010938 | 0.010938 | 0.010938 | 0.0 | 1.23 Comm | 0.024751 | 0.024751 | 0.024751 | 0.0 | 2.78 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.10 Other | | 0.07742 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 661388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661388 -389.3269 -389.3269 -95.810868 -131.55956 26.815774 -182.68882 -389.3269 0 661400 -389.32758 -389.32758 7.0806077 13.661196 0.70554518 6.8750819 -389.32758 0 661500 -389.32773 -389.32773 -5.6588962 -6.9898228 -8.4239964 -1.5628695 -389.32773 0 661600 -389.32774 -389.32774 -3.0837987 -4.1635402 -4.056929 -1.0309271 -389.32774 0 661700 -389.32774 -389.32774 -2.34798 -1.9708682 -1.1354918 -3.9375801 -389.32774 0 661800 -389.32775 -389.32775 0.21420098 -0.29189394 1.4412568 -0.50675996 -389.32775 0 661900 -389.32775 -389.32775 -0.013637676 -0.082390659 0.1173915 -0.075913866 -389.32775 0 662000 -389.32775 -389.32775 0.10220591 -0.051849264 0.20845344 0.15001354 -389.32775 0 662100 -389.32775 -389.32775 -0.00033179928 0.0012784033 0.0083607539 -0.010634555 -389.32775 0 662200 -389.32775 -389.32775 0.00074042574 -0.0043086812 0.0031743156 0.0033556428 -389.32775 0 662300 -389.32775 -389.32775 -1.4086559e-06 -1.4425076e-06 -9.5260764e-07 -1.8308526e-06 -389.32775 0 662400 -389.32775 -389.32775 2.0417698e-08 -1.6480141e-07 -7.1072555e-08 2.9712706e-07 -389.32775 0 662500 -389.32775 -389.32775 -2.6453465e-09 -3.8120755e-09 -2.0188411e-09 -2.1051228e-09 -389.32775 0 662513 -389.32775 -389.32775 -2.2395694e-10 -7.4062857e-10 -2.1450651e-10 2.8326425e-10 -389.32775 0 Loop time of 1.06192 on 1 procs for 1125 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 = -389.32689568 -389.327749191 -389.327749191 Force two-norm initial, final = 0.285508 2.66711e-12 Force max component initial, final = 0.220407 8.93486e-13 Final line search alpha, max atom move = 1 8.93486e-13 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92637 | 0.92637 | 0.92637 | 0.0 | 87.24 Neigh | 0.012454 | 0.012454 | 0.012454 | 0.0 | 1.17 Comm | 0.029387 | 0.029387 | 0.029387 | 0.0 | 2.77 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.11 Other | | 0.09235 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 662513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662513 -389.35809 -389.35809 -87.832392 -108.24063 25.733098 -180.98964 -389.35809 0 662600 -389.35872 -389.35872 1.0022192 0.74478218 1.4716197 0.79025577 -389.35872 0 662700 -389.35873 -389.35873 0.34563065 0.34347346 0.35405711 0.33936138 -389.35873 0 662800 -389.35873 -389.35873 -0.0074934908 0.098293784 0.0097946314 -0.13056889 -389.35873 0 662900 -389.35873 -389.35873 0.00058333772 0.00059245871 0.00059344532 0.00056410913 -389.35873 0 663000 -389.35873 -389.35873 2.1229822e-07 2.0220138e-07 2.2523417e-07 2.094591e-07 -389.35873 0 663046 -389.35873 -389.35873 -6.4169485e-09 -4.0244932e-09 -9.2851599e-09 -5.9411923e-09 -389.35873 0 Loop time of 0.493608 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 = -389.358091713 -389.358727595 -389.358727595 Force two-norm initial, final = 0.265185 1.60012e-11 Force max component initial, final = 0.218316 1.11968e-11 Final line search alpha, max atom move = 1 1.11968e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42757 | 0.42757 | 0.42757 | 0.0 | 86.62 Neigh | 0.0089097 | 0.0089097 | 0.0089097 | 0.0 | 1.81 Comm | 0.014086 | 0.014086 | 0.014086 | 0.0 | 2.85 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.11 Other | | 0.04244 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 663046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663046 -389.38119 -389.38119 -70.039926 -78.570396 26.739431 -158.28881 -389.38119 0 663100 -389.38152 -389.38152 1.926592 -0.14562155 2.9951226 2.9302749 -389.38152 0 663200 -389.38154 -389.38154 1.417686 0.97252865 1.8848776 1.3956517 -389.38154 0 663300 -389.38154 -389.38154 0.0055644885 0.0033960635 0.0073990518 0.0058983501 -389.38154 0 663400 -389.38154 -389.38154 -0.00030441923 -0.00028531885 -0.00028239162 -0.00034554722 -389.38154 0 663467 -389.38154 -389.38154 4.6543259e-08 -1.7804712e-08 4.4186417e-07 -2.8442968e-07 -389.38154 0 Loop time of 0.40855 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 = -389.381185224 -389.381538283 -389.381538283 Force two-norm initial, final = 0.220616 3.49269e-09 Force max component initial, final = 0.190902 6.45082e-10 Final line search alpha, max atom move = 1 6.45082e-10 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34493 | 0.34493 | 0.34493 | 0.0 | 84.43 Neigh | 0.016081 | 0.016081 | 0.016081 | 0.0 | 3.94 Comm | 0.012005 | 0.012005 | 0.012005 | 0.0 | 2.94 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.09 Other | | 0.03508 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 663467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663467 -389.39192 -389.39192 -44.696333 -49.188965 31.944502 -116.84454 -389.39192 0 663500 -389.39201 -389.39201 0.78794547 1.2594469 -1.6058485 2.710238 -389.39201 0 663600 -389.39203 -389.39203 1.0565641 2.9269475 -1.2448941 1.487639 -389.39203 0 663700 -389.39203 -389.39203 0.44681753 -0.045274617 0.88413361 0.50159361 -389.39203 0 663800 -389.39203 -389.39203 0.048660007 0.091600829 -0.004568765 0.058947958 -389.39203 0 663900 -389.39203 -389.39203 -0.057927412 0.053606756 -0.11624843 -0.11114056 -389.39203 0 664000 -389.39203 -389.39203 -0.0073779263 -0.008215928 -0.007516561 -0.0064012898 -389.39203 0 664100 -389.39203 -389.39203 -8.2428907e-05 8.5779553e-05 9.5559613e-06 -0.00034262224 -389.39203 0 664200 -389.39203 -389.39203 1.4841789e-05 -9.3297415e-05 2.9461198e-05 0.00010836158 -389.39203 0 664300 -389.39203 -389.39203 -9.6427701e-08 -9.1535244e-08 -4.1420368e-08 -1.5632749e-07 -389.39203 0 664344 -389.39203 -389.39203 -1.8381422e-09 -6.0447487e-09 -5.5813129e-09 6.1116349e-09 -389.39203 0 Loop time of 0.817958 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391915695 -389.392030942 -389.392030942 Force two-norm initial, final = 0.158972 1.55174e-11 Force max component initial, final = 0.140901 7.37037e-12 Final line search alpha, max atom move = 1 7.37037e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70747 | 0.70747 | 0.70747 | 0.0 | 86.49 Neigh | 0.015262 | 0.015262 | 0.015262 | 0.0 | 1.87 Comm | 0.023243 | 0.023243 | 0.023243 | 0.0 | 2.84 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.10 Other | | 0.07093 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 664344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664344 -389.38687 -389.38687 -14.389752 -25.841014 42.025415 -59.353657 -389.38687 0 664400 -389.3869 -389.3869 3.5063725 2.6514925 4.0698922 3.7977326 -389.3869 0 664500 -389.3869 -389.3869 0.40997364 0.27562083 0.42555508 0.52874503 -389.3869 0 664600 -389.3869 -389.3869 0.22058302 0.063114202 0.12037315 0.4782617 -389.3869 0 664700 -389.3869 -389.3869 0.0053663293 0.0037643684 -0.011000836 0.023335456 -389.3869 0 664800 -389.3869 -389.3869 0.00014380395 0.00013656161 0.00017274266 0.00012210759 -389.3869 0 664820 -389.3869 -389.3869 2.5442098e-06 5.8947878e-06 2.1321147e-05 -1.9583306e-05 -389.3869 0 Loop time of 0.475744 on 1 procs for 476 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 = -389.386867137 -389.386901569 -389.386901569 Force two-norm initial, final = 0.0948402 2.11262e-07 Force max component initial, final = 0.0715677 4.48472e-08 Final line search alpha, max atom move = 1 4.48472e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4156 | 0.4156 | 0.4156 | 0.0 | 87.36 Neigh | 0.00335 | 0.00335 | 0.00335 | 0.0 | 0.70 Comm | 0.013202 | 0.013202 | 0.013202 | 0.0 | 2.78 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.10 Other | | 0.04302 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 664820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664820 -389.36414 -389.36414 21.46131 -5.9160137 56.420564 13.879379 -389.36414 0 664900 -389.36436 -389.36436 0.97511306 0.67265871 2.6271556 -0.37447508 -389.36436 0 665000 -389.36436 -389.36436 0.092276136 0.15233942 0.10476277 0.019726215 -389.36436 0 665100 -389.36436 -389.36436 0.073977707 0.10957528 -0.057125831 0.16948367 -389.36436 0 665200 -389.36436 -389.36436 0.0034633961 0.0033818329 0.0035649528 0.0034434025 -389.36436 0 665300 -389.36436 -389.36436 -5.9758418e-05 -6.6771408e-05 -9.8803325e-05 -1.3700522e-05 -389.36436 0 665400 -389.36436 -389.36436 8.3148736e-08 1.8599338e-07 2.4925684e-07 -1.8580401e-07 -389.36436 0 665500 -389.36436 -389.36436 2.5115512e-08 2.0945726e-08 1.7208517e-08 3.7192294e-08 -389.36436 0 665514 -389.36436 -389.36436 6.6046456e-09 9.9419166e-09 9.8970551e-09 -2.5035023e-11 -389.36436 0 Loop time of 0.654872 on 1 procs for 694 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 = -389.364143009 -389.364360606 -389.364360606 Force two-norm initial, final = 0.088084 1.93713e-11 Force max component initial, final = 0.0680296 1.19888e-11 Final line search alpha, max atom move = 1 1.19888e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57188 | 0.57188 | 0.57188 | 0.0 | 87.33 Neigh | 0.0057771 | 0.0057771 | 0.0057771 | 0.0 | 0.88 Comm | 0.018272 | 0.018272 | 0.018272 | 0.0 | 2.79 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.10 Other | | 0.05814 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 665514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665514 -389.32383 -389.32383 65.204722 18.728754 73.417046 103.46836 -389.32383 0 665600 -389.32461 -389.32461 -2.8356329 -4.1210962 -1.1442948 -3.2415077 -389.32461 0 665700 -389.32461 -389.32461 -0.87578434 -0.3671688 -1.1358745 -1.1243097 -389.32461 0 665800 -389.32461 -389.32461 -1.1511965 -0.43252689 -1.0991908 -1.9218717 -389.32461 0 665900 -389.32461 -389.32461 0.068275953 0.032437255 0.19620665 -0.02381605 -389.32461 0 666000 -389.32461 -389.32461 -0.21864211 -0.12655837 -0.0031586924 -0.52620928 -389.32461 0 666100 -389.32461 -389.32461 -0.16812993 -0.17691487 -0.12974882 -0.19772611 -389.32461 0 666104 -389.32461 -389.32461 0.1020503 0.059728168 0.19194707 0.054475669 -389.32461 0 Loop time of 0.595533 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 = -389.323829478 -389.324609993 -389.324609993 Force two-norm initial, final = 0.179524 0.000262439 Force max component initial, final = 0.124764 0.000231462 Final line search alpha, max atom move = 1 0.000231462 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5154 | 0.5154 | 0.5154 | 0.0 | 86.54 Neigh | 0.0089676 | 0.0089676 | 0.0089676 | 0.0 | 1.51 Comm | 0.016783 | 0.016783 | 0.016783 | 0.0 | 2.82 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.10 Other | | 0.05368 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 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 : 666104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666104 -389.26837 -389.26837 117.69177 57.160783 91.029832 204.88469 -389.26837 0 666200 -389.27018 -389.27018 -0.52775383 0.929032 -3.0272603 0.51496683 -389.27018 0 666300 -389.2702 -389.2702 -0.50535062 -0.37797108 -0.55246337 -0.58561741 -389.2702 0 666400 -389.2702 -389.2702 0.016343859 0.17806091 -0.30019695 0.17116762 -389.2702 0 666500 -389.2702 -389.2702 0.011051553 0.0074182667 0.014937025 0.010799369 -389.2702 0 666523 -389.2702 -389.2702 0.00089455829 0.00073578567 0.00075166472 0.0011962245 -389.2702 0 Loop time of 0.453492 on 1 procs for 419 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 = -389.268369944 -389.270198822 -389.270198822 Force two-norm initial, final = 0.307696 1.95043e-06 Force max component initial, final = 0.247088 1.44261e-06 Final line search alpha, max atom move = 1 1.44261e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36878 | 0.36878 | 0.36878 | 0.0 | 81.32 Neigh | 0.032005 | 0.032005 | 0.032005 | 0.0 | 7.06 Comm | 0.013959 | 0.013959 | 0.013959 | 0.0 | 3.08 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.09 Other | | 0.03826 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 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 : 666523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666523 -389.20288 -389.20288 174.2166 106.83615 105.96591 309.84774 -389.20288 0 666600 -389.20622 -389.20622 -17.587981 -28.42539 -14.367887 -9.9706656 -389.20622 0 666700 -389.20626 -389.20626 0.62566129 0.51197616 0.26582881 1.0991789 -389.20626 0 666800 -389.20626 -389.20626 1.5184729 1.1537447 1.762337 1.6393371 -389.20626 0 666900 -389.20627 -389.20627 -4.1685367 -0.84463886 -4.4352706 -7.2257008 -389.20627 0 667000 -389.20627 -389.20627 0.020716506 0.051854606 0.048295352 -0.03800044 -389.20627 0 667100 -389.20627 -389.20627 0.090327813 0.091658154 0.077718547 0.10160674 -389.20627 0 667200 -389.20627 -389.20627 -0.0025812297 -0.00078893341 -0.011727687 0.0047729317 -389.20627 0 667234 -389.20627 -389.20627 -4.6681234e-05 0.00046221968 -0.00050977897 -9.2484412e-05 -389.20627 0 Loop time of 0.70814 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.202878 -389.206266633 -389.206266633 Force two-norm initial, final = 0.447087 1.28661e-06 Force max component initial, final = 0.373766 6.15129e-07 Final line search alpha, max atom move = 1 6.15129e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59589 | 0.59589 | 0.59589 | 0.0 | 84.15 Neigh | 0.030074 | 0.030074 | 0.030074 | 0.0 | 4.25 Comm | 0.020696 | 0.020696 | 0.020696 | 0.0 | 2.92 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.09 Other | | 0.06067 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667234 -389.13483 -389.13483 229.54351 163.91187 115.92746 408.79121 -389.13483 0 667300 -389.13993 -389.13993 -27.533223 -33.33863 -33.524795 -15.736243 -389.13993 0 667400 -389.14016 -389.14016 -0.74421605 -2.1816785 0.87734543 -0.92831504 -389.14016 0 667500 -389.14016 -389.14016 0.25613968 0.28117238 0.36356717 0.12367948 -389.14016 0 667600 -389.14016 -389.14016 -0.0038138647 -0.01036345 -0.0070327183 0.0059545738 -389.14016 0 667700 -389.14016 -389.14016 -0.0001280562 -0.0016433681 -0.00016042498 0.0014196245 -389.14016 0 667800 -389.14016 -389.14016 -0.00012093836 -0.00025065984 -5.4021251e-05 -5.8133983e-05 -389.14016 0 667900 -389.14016 -389.14016 -7.3813334e-05 -7.4650304e-05 -5.9852193e-05 -8.6937506e-05 -389.14016 0 668000 -389.14016 -389.14016 5.6131726e-08 2.1808556e-07 -9.9520582e-08 4.9830202e-08 -389.14016 0 668100 -389.14016 -389.14016 -8.648086e-09 -1.1886614e-08 -3.1274382e-09 -1.0930206e-08 -389.14016 0 668168 -389.14016 -389.14016 -7.2788383e-09 -7.6681345e-09 -7.9987188e-09 -6.1696617e-09 -389.14016 0 Loop time of 0.938266 on 1 procs for 934 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 = -389.134829178 -389.140160995 -389.140160995 Force two-norm initial, final = 0.582591 1.65371e-11 Force max component initial, final = 0.493314 9.65738e-12 Final line search alpha, max atom move = 1 9.65738e-12 Iterations, force evaluations = 934 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78557 | 0.78557 | 0.78557 | 0.0 | 83.73 Neigh | 0.044044 | 0.044044 | 0.044044 | 0.0 | 4.69 Comm | 0.027492 | 0.027492 | 0.027492 | 0.0 | 2.93 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.10 Other | | 0.08 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 668168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668168 -389.07298 -389.07298 277.07384 222.79508 118.2207 490.20573 -389.07298 0 668200 -389.07935 -389.07935 -20.447466 -90.719371 26.727711 2.64926 -389.07935 0 668300 -389.08023 -389.08023 -13.928396 -13.885023 -8.05217 -19.847996 -389.08023 0 668400 -389.08025 -389.08025 3.9456876 4.3276561 3.8684438 3.6409629 -389.08025 0 668500 -389.08025 -389.08025 0.028410971 -0.015304158 0.055378368 0.045158704 -389.08025 0 668600 -389.08025 -389.08025 0.042089651 0.091221576 0.011873145 0.02317423 -389.08025 0 668700 -389.08025 -389.08025 6.2359425e-05 0.00010602872 6.7820578e-05 1.322898e-05 -389.08025 0 668800 -389.08025 -389.08025 6.2591628e-07 -3.4573543e-06 -7.1409092e-06 1.2476012e-05 -389.08025 0 668900 -389.08025 -389.08025 8.9714485e-07 9.6620329e-07 1.0125881e-06 7.126431e-07 -389.08025 0 669000 -389.08025 -389.08025 4.4995148e-09 2.8420272e-08 -5.3927376e-09 -9.52899e-09 -389.08025 0 669013 -389.08025 -389.08025 -6.2083189e-09 -4.5225292e-09 -8.4608845e-09 -5.6415431e-09 -389.08025 0 Loop time of 0.829906 on 1 procs for 845 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 = -389.072977284 -389.08025128 -389.08025128 Force two-norm initial, final = 0.698075 1.48178e-11 Force max component initial, final = 0.591886 1.02232e-11 Final line search alpha, max atom move = 1 1.02232e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70065 | 0.70065 | 0.70065 | 0.0 | 84.43 Neigh | 0.034395 | 0.034395 | 0.034395 | 0.0 | 4.14 Comm | 0.02425 | 0.02425 | 0.02425 | 0.0 | 2.92 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.09 Other | | 0.06968 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 669013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669013 -389.06088 -389.06088 148.77234 49.027729 120.4632 276.82609 -389.06088 0 669100 -389.06231 -389.06231 -0.10855351 0.86677741 -0.76433497 -0.42810299 -389.06231 0 669200 -389.06232 -389.06232 0.54590273 0.89875937 0.77902082 -0.040071998 -389.06232 0 669300 -389.06232 -389.06232 0.041431604 0.068949753 0.040185178 0.015159882 -389.06232 0 669312 -389.06232 -389.06232 0.0091490714 0.008902277 -0.017960957 0.036505894 -389.06232 0 Loop time of 0.294743 on 1 procs for 299 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 = -389.060875031 -389.062320348 -389.062320348 Force two-norm initial, final = 0.377691 8.6578e-05 Force max component initial, final = 0.334481 4.41072e-05 Final line search alpha, max atom move = 1 4.41072e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24466 | 0.24466 | 0.24466 | 0.0 | 83.01 Neigh | 0.016775 | 0.016775 | 0.016775 | 0.0 | 5.69 Comm | 0.0085845 | 0.0085845 | 0.0085845 | 0.0 | 2.91 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.09 Other | | 0.0244 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 669312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669312 -389.01162 -389.01162 330.13649 294.59331 125.55319 570.26297 -389.01162 0 669400 -389.02087 -389.02087 3.3306841 9.751086 -1.6648678 1.9058342 -389.02087 0 669500 -389.02104 -389.02104 -2.1927433 -3.6096601 0.71646667 -3.6850365 -389.02104 0 669600 -389.02104 -389.02104 -2.272831 -3.9774236 -2.1179474 -0.72312191 -389.02104 0 669700 -389.02105 -389.02105 -0.059029244 0.0038881406 -0.032176115 -0.14879976 -389.02105 0 669800 -389.02105 -389.02105 0.051109976 0.038368102 0.056970483 0.057991343 -389.02105 0 669900 -389.02105 -389.02105 -4.9267405e-05 -0.00012694939 0.00062971785 -0.00065057068 -389.02105 0 670000 -389.02105 -389.02105 -5.1864329e-07 -2.8339261e-06 -8.4418812e-07 2.1221844e-06 -389.02105 0 670100 -389.02105 -389.02105 -3.4704486e-08 3.9730177e-08 -6.6211474e-08 -7.7632162e-08 -389.02105 0 670160 -389.02105 -389.02105 1.7997613e-10 5.2462688e-09 -1.2067093e-08 7.3607522e-09 -389.02105 0 Loop time of 0.797192 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011619452 -389.021047115 -389.021047115 Force two-norm initial, final = 0.820655 1.9191e-11 Force max component initial, final = 0.689277 1.45995e-11 Final line search alpha, max atom move = 1 1.45995e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68208 | 0.68208 | 0.68208 | 0.0 | 85.56 Neigh | 0.025135 | 0.025135 | 0.025135 | 0.0 | 3.15 Comm | 0.0227 | 0.0227 | 0.0227 | 0.0 | 2.85 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.09 Other | | 0.06637 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 59 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670160 -388.98963 -388.98963 334.70797 327.42381 107.70312 568.99698 -388.98963 0 670200 -388.99756 -388.99756 6.3772264 2.0018895 36.809322 -19.679533 -388.99756 0 670300 -388.99837 -388.99837 -9.2999092 -3.1690269 -9.98126 -14.749441 -388.99837 0 670400 -388.99839 -388.99839 -3.1181755 -0.68272922 -3.9229201 -4.7488771 -388.99839 0 670500 -388.9984 -388.9984 -2.8307335 -1.6758091 -1.8003625 -5.016029 -388.9984 0 670600 -388.99841 -388.99841 0.99055947 2.0252776 1.8858081 -0.93940727 -388.99841 0 670700 -388.99841 -388.99841 1.400344 0.68956814 2.0160517 1.4954121 -388.99841 0 670800 -388.99841 -388.99841 0.56482695 0.45398742 0.072367636 1.1681258 -388.99841 0 670900 -388.99841 -388.99841 -0.018410514 0.25238198 -0.18962883 -0.1179847 -388.99841 0 671000 -388.99841 -388.99841 0.010310981 -0.085181019 -0.024945119 0.14105908 -388.99841 0 671100 -388.99841 -388.99841 0.0896005 0.076732085 0.061513687 0.13055573 -388.99841 0 671196 -388.99841 -388.99841 0.077014389 0.093920921 0.068120354 0.069001892 -388.99841 0 Loop time of 1.05218 on 1 procs for 1036 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989629464 -388.998412108 -388.998412108 Force two-norm initial, final = 0.829819 0.000183311 Force max component initial, final = 0.688342 0.000113699 Final line search alpha, max atom move = 1 0.000113699 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87398 | 0.87398 | 0.87398 | 0.0 | 83.06 Neigh | 0.057927 | 0.057927 | 0.057927 | 0.0 | 5.51 Comm | 0.030989 | 0.030989 | 0.030989 | 0.0 | 2.95 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.09 Other | | 0.08815 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 137 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671196 -388.98535 -388.98535 311.55054 330.19764 84.191707 520.26228 -388.98535 0 671200 -388.9864 -388.9864 -77.474115 -197.57634 -539.9295 505.0835 -388.9864 0 671300 -388.99191 -388.99191 -7.5661827 46.349318 -25.453053 -43.594814 -388.99191 0 671400 -388.99203 -388.99203 -0.19378471 -0.098685505 -0.11927585 -0.36339279 -388.99203 0 671500 -388.99203 -388.99203 -0.55079193 -0.93350827 -0.51254514 -0.20632239 -388.99203 0 671600 -388.99203 -388.99203 -0.17237855 -0.75582177 -0.019157437 0.25784357 -388.99203 0 671700 -388.99203 -388.99203 0.16621743 0.18403865 0.31786132 -0.0032476919 -388.99203 0 671800 -388.99203 -388.99203 0.45152387 0.30913072 0.5971836 0.44825727 -388.99203 0 671900 -388.99203 -388.99203 0.031819191 0.017179964 -0.041631114 0.11990872 -388.99203 0 672000 -388.99203 -388.99203 0.0030979764 0.010335792 0.0073993307 -0.0084411936 -388.99203 0 672100 -388.99203 -388.99203 -0.00052534686 -0.00073708003 -0.0022434303 0.0014044697 -388.99203 0 672200 -388.99203 -388.99203 0.0031863815 0.0032274709 0.0076150293 -0.0012833558 -388.99203 0 672300 -388.99203 -388.99203 -0.00038925426 -0.00038803615 -0.00038404006 -0.00039568658 -388.99203 0 672400 -388.99203 -388.99203 -4.9354625e-09 -1.3886004e-08 -2.6057063e-08 2.5136679e-08 -388.99203 0 672405 -388.99203 -388.99203 4.3872502e-09 3.6245902e-09 3.5978047e-09 5.9393557e-09 -388.99203 0 Loop time of 1.17514 on 1 procs for 1209 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985351994 -388.992027632 -388.992027632 Force two-norm initial, final = 0.772221 1.32811e-11 Force max component initial, final = 0.629927 7.19125e-12 Final line search alpha, max atom move = 1 7.19125e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0025 | 1.0025 | 1.0025 | 0.0 | 85.31 Neigh | 0.036113 | 0.036113 | 0.036113 | 0.0 | 3.07 Comm | 0.033938 | 0.033938 | 0.033938 | 0.0 | 2.89 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.10 Other | | 0.1012 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672405 -388.99218 -388.99218 264.61519 300.99124 58.960152 433.89418 -388.99218 0 672500 -388.99632 -388.99632 -3.3203939 -12.389151 -11.737622 14.165591 -388.99632 0 672600 -388.99634 -388.99634 -1.478645 -1.3235759 -1.12604 -1.9863191 -388.99634 0 672700 -388.99634 -388.99634 -1.0387724 -1.7257154 -0.32035508 -1.0702466 -388.99634 0 672800 -388.99634 -388.99634 -0.52463745 -0.82139822 -0.56930636 -0.18320777 -388.99634 0 672900 -388.99634 -388.99634 0.10314657 0.082660658 0.12877923 0.097999811 -388.99634 0 673000 -388.99634 -388.99634 -0.0046788497 -0.0029460388 -0.0086100117 -0.0024804987 -388.99634 0 673100 -388.99634 -388.99634 0.0030614467 0.0044367929 0.0034388648 0.0013086823 -388.99634 0 673200 -388.99634 -388.99634 4.1908185e-06 3.3041192e-06 3.7492988e-06 5.5190377e-06 -388.99634 0 673300 -388.99634 -388.99634 1.12943e-08 7.5978068e-09 1.0724636e-08 1.5560458e-08 -388.99634 0 673376 -388.99634 -388.99634 -2.053103e-08 -1.2416064e-08 -3.1229302e-08 -1.7947724e-08 -388.99634 0 Loop time of 0.98787 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992176542 -388.996343648 -388.996343648 Force two-norm initial, final = 0.657549 4.72829e-11 Force max component initial, final = 0.525747 3.78704e-11 Final line search alpha, max atom move = 1 3.78704e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83211 | 0.83211 | 0.83211 | 0.0 | 84.23 Neigh | 0.042172 | 0.042172 | 0.042172 | 0.0 | 4.27 Comm | 0.028644 | 0.028644 | 0.028644 | 0.0 | 2.90 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.10 Other | | 0.08381 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673376 -389.00317 -389.00317 201.75115 245.69538 34.871458 324.6866 -389.00317 0 673400 -389.00498 -389.00498 64.894238 117.89816 50.636202 26.148353 -389.00498 0 673500 -389.00526 -389.00526 -34.422531 -23.304243 -28.553259 -51.41009 -389.00526 0 673600 -389.00528 -389.00528 2.4579767 2.5335985 3.5551166 1.285215 -389.00528 0 673700 -389.00528 -389.00528 1.2552989 1.5985283 0.72765792 1.4397105 -389.00528 0 673800 -389.00528 -389.00528 0.41013443 0.88963861 0.1589731 0.18179158 -389.00528 0 673900 -389.00528 -389.00528 0.03247475 0.037881274 0.028276738 0.031266238 -389.00528 0 674000 -389.00528 -389.00528 2.9016833e-05 5.9865374e-05 2.5640231e-05 1.5448931e-06 -389.00528 0 674100 -389.00528 -389.00528 3.5802248e-06 3.6133633e-06 3.5876218e-06 3.5396892e-06 -389.00528 0 674177 -389.00528 -389.00528 3.2087616e-09 -1.5462678e-08 7.8199566e-09 1.7269006e-08 -389.00528 0 Loop time of 0.808343 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003165771 -389.005284538 -389.005284538 Force two-norm initial, final = 0.504533 3.39739e-11 Force max component initial, final = 0.393651 2.09372e-11 Final line search alpha, max atom move = 1 2.09372e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67544 | 0.67544 | 0.67544 | 0.0 | 83.56 Neigh | 0.040393 | 0.040393 | 0.040393 | 0.0 | 5.00 Comm | 0.023823 | 0.023823 | 0.023823 | 0.0 | 2.95 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.10 Other | | 0.06772 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 95 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674177 -389.01312 -389.01312 132.06015 174.21248 13.063348 208.90462 -389.01312 0 674200 -389.01378 -389.01378 -9.1265874 -24.467076 6.8485428 -9.7612286 -389.01378 0 674300 -389.01391 -389.01391 -13.561243 -7.4320194 -13.450531 -19.801178 -389.01391 0 674400 -389.01394 -389.01394 1.3966092 3.310418 1.0645688 -0.18515927 -389.01394 0 674500 -389.01394 -389.01394 0.014621577 -0.33515737 0.15403232 0.22498978 -389.01394 0 674600 -389.01394 -389.01394 -0.0089531954 0.019359493 0.15407496 -0.20029404 -389.01394 0 674700 -389.01394 -389.01394 0.0011041093 0.0012916782 0.00097168203 0.0010489677 -389.01394 0 674800 -389.01394 -389.01394 9.7572387e-06 4.2597087e-06 7.5710896e-06 1.7440918e-05 -389.01394 0 674900 -389.01394 -389.01394 2.9691856e-08 5.3778814e-07 -7.064413e-07 2.5772873e-07 -389.01394 0 674976 -389.01394 -389.01394 3.4003387e-08 4.8494787e-08 1.4790366e-08 3.8725009e-08 -389.01394 0 Loop time of 0.813973 on 1 procs for 799 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 = -389.013123376 -389.013938571 -389.013938571 Force two-norm initial, final = 0.335543 8.27682e-11 Force max component initial, final = 0.25338 5.8826e-11 Final line search alpha, max atom move = 1 5.8826e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68882 | 0.68882 | 0.68882 | 0.0 | 84.62 Neigh | 0.031368 | 0.031368 | 0.031368 | 0.0 | 3.85 Comm | 0.023439 | 0.023439 | 0.023439 | 0.0 | 2.88 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.10 Other | | 0.06935 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 674976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674976 -389.01895 -389.01895 60.045351 93.901122 -6.6012375 92.836167 -389.01895 0 675000 -389.01908 -389.01908 15.248643 23.128215 -9.0100552 31.627769 -389.01908 0 675100 -389.0191 -389.0191 0.3819352 0.54083363 -0.051565572 0.65653756 -389.0191 0 675200 -389.0191 -389.0191 0.39322798 0.90543616 -0.2593031 0.53355089 -389.0191 0 675300 -389.0191 -389.0191 0.030775317 0.0093840199 0.074332201 0.0086097312 -389.0191 0 675400 -389.0191 -389.0191 -0.003235825 -0.0046010462 -0.0028148859 -0.0022915429 -389.0191 0 675500 -389.0191 -389.0191 3.0253602e-05 3.0649736e-05 3.0419857e-05 2.9691213e-05 -389.0191 0 675600 -389.0191 -389.0191 -3.8612827e-07 -2.3768458e-07 -3.3817974e-07 -5.825205e-07 -389.0191 0 675678 -389.0191 -389.0191 5.2266449e-09 -1.1750735e-09 9.4503998e-09 7.4046082e-09 -389.0191 0 Loop time of 0.67994 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 = -389.018945523 -389.019099586 -389.019099586 Force two-norm initial, final = 0.162388 2.92124e-11 Force max component initial, final = 0.113921 1.14674e-11 Final line search alpha, max atom move = 1 1.14674e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59032 | 0.59032 | 0.59032 | 0.0 | 86.82 Neigh | 0.010924 | 0.010924 | 0.010924 | 0.0 | 1.61 Comm | 0.018813 | 0.018813 | 0.018813 | 0.0 | 2.77 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.10 Other | | 0.05909 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 675678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675678 -389.01923 -389.01923 -10.714781 11.684751 -24.603742 -19.225353 -389.01923 0 675700 -389.01924 -389.01924 1.9143475 1.0658252 0.34359105 4.3336264 -389.01924 0 675800 -389.01924 -389.01924 0.90883278 1.3393261 -0.23669464 1.6238669 -389.01924 0 675900 -389.01924 -389.01924 0.24319459 0.19413272 -0.22555064 0.76100168 -389.01924 0 676000 -389.01924 -389.01924 0.079495034 0.24030052 0.16456362 -0.16637904 -389.01924 0 676100 -389.01924 -389.01924 0.0023624675 0.0020389474 0.00076200027 0.0042864547 -389.01924 0 676200 -389.01924 -389.01924 -0.0014839243 -0.0013126099 -0.0022564739 -0.0008826892 -389.01924 0 676300 -389.01924 -389.01924 1.1359532e-06 4.2356595e-05 -5.3476049e-06 -3.360113e-05 -389.01924 0 676400 -389.01924 -389.01924 7.0646942e-10 1.177914e-09 -1.2742569e-08 1.3684063e-08 -389.01924 0 676469 -389.01924 -389.01924 -2.0170872e-08 -2.2775591e-08 -1.937105e-08 -1.8365975e-08 -389.01924 0 Loop time of 0.748468 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019229672 -389.019238727 -389.019238727 Force two-norm initial, final = 0.0409568 4.69214e-11 Force max component initial, final = 0.0298526 2.7633e-11 Final line search alpha, max atom move = 1 2.7633e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66124 | 0.66124 | 0.66124 | 0.0 | 88.35 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.10 Comm | 0.020119 | 0.020119 | 0.020119 | 0.0 | 2.69 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.09 Other | | 0.06549 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 676469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676469 -389.01413 -389.01413 -79.514012 -69.59957 -42.120969 -126.8215 -389.01413 0 676500 -389.0144 -389.0144 14.317882 26.675268 17.068028 -0.78965007 -389.0144 0 676600 -389.01445 -389.01445 0.25150249 0.4707588 0.78161863 -0.49786996 -389.01445 0 676700 -389.01445 -389.01445 -0.50634299 -1.9086898 0.59480964 -0.20514884 -389.01445 0 676800 -389.01445 -389.01445 0.086103995 -0.81860401 0.6881086 0.3888074 -389.01445 0 676900 -389.01445 -389.01445 0.030802294 -0.079542158 0.27341986 -0.10147082 -389.01445 0 677000 -389.01445 -389.01445 0.0011257876 0.0029076162 0.0016948871 -0.0012251404 -389.01445 0 677100 -389.01445 -389.01445 -0.0024164786 -0.0025810846 -0.0010640807 -0.0036042706 -389.01445 0 677200 -389.01445 -389.01445 -6.2469729e-06 -2.5409921e-05 1.2398614e-05 -5.7296115e-06 -389.01445 0 677300 -389.01445 -389.01445 -2.4540577e-08 -1.0409967e-08 -4.4343656e-08 -1.8868107e-08 -389.01445 0 677399 -389.01445 -389.01445 6.8118245e-10 1.1730183e-09 3.0214666e-09 -2.1509375e-09 -389.01445 0 Loop time of 0.895257 on 1 procs for 930 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 = -389.014133255 -389.014448774 -389.014448774 Force two-norm initial, final = 0.186566 6.96629e-12 Force max component initial, final = 0.153874 3.66536e-12 Final line search alpha, max atom move = 1 3.66536e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77545 | 0.77545 | 0.77545 | 0.0 | 86.62 Neigh | 0.017287 | 0.017287 | 0.017287 | 0.0 | 1.93 Comm | 0.024773 | 0.024773 | 0.024773 | 0.0 | 2.77 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.11 Other | | 0.07661 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 677399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677399 -389.00532 -389.00532 -146.85334 -147.89525 -60.095806 -232.56896 -389.00532 0 677400 -389.00534 -389.00534 24.477925 23.82162 84.940927 -35.328772 -389.00534 0 677500 -389.00642 -389.00642 0.39116936 0.59579152 1.3029526 -0.72523609 -389.00642 0 677600 -389.00643 -389.00643 -0.54904484 -0.74617238 -0.33915959 -0.56180256 -389.00643 0 677700 -389.00643 -389.00643 -0.27383901 -0.38667927 -0.15066466 -0.28417309 -389.00643 0 677800 -389.00643 -389.00643 0.35837084 0.13540839 -0.50238203 1.4420862 -389.00643 0 677900 -389.00643 -389.00643 0.0042822743 -0.0030969838 0.001609889 0.014333918 -389.00643 0 678000 -389.00643 -389.00643 0.019100335 0.041119454 0.044549584 -0.028368033 -389.00643 0 678100 -389.00643 -389.00643 0.040763689 0.051035156 0.040016365 0.031239546 -389.00643 0 678200 -389.00643 -389.00643 8.636852e-05 7.8629757e-05 0.00010292339 7.7552418e-05 -389.00643 0 678300 -389.00643 -389.00643 -4.7994192e-08 -4.2037274e-08 -6.2708555e-08 -3.9236746e-08 -389.00643 0 678394 -389.00643 -389.00643 8.3728108e-09 -1.8678876e-09 -2.0073076e-09 2.8993628e-08 -389.00643 0 Loop time of 0.938101 on 1 procs for 995 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005318149 -389.006429279 -389.006429279 Force two-norm initial, final = 0.348964 3.69922e-11 Force max component initial, final = 0.282135 3.51724e-11 Final line search alpha, max atom move = 1 3.51724e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81087 | 0.81087 | 0.81087 | 0.0 | 86.44 Neigh | 0.020423 | 0.020423 | 0.020423 | 0.0 | 2.18 Comm | 0.026899 | 0.026899 | 0.026899 | 0.0 | 2.87 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.10 Other | | 0.07878 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 678394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678394 -388.99611 -388.99611 -212.15307 -218.917 -78.844442 -338.69776 -388.99611 0 678400 -388.99745 -388.99745 -132.29588 -91.222262 -177.15807 -128.50731 -388.99745 0 678500 -388.99862 -388.99862 0.35340936 2.0659743 -0.98509867 -0.020647579 -388.99862 0 678600 -388.99863 -388.99863 -0.34792276 -0.82915094 0.55652611 -0.77114345 -388.99863 0 678700 -388.99863 -388.99863 -0.42655997 -0.68356489 -0.93969161 0.34357658 -388.99863 0 678800 -388.99863 -388.99863 0.042641053 0.047999154 0.044834432 0.035089573 -388.99863 0 678900 -388.99863 -388.99863 0.00020922237 -0.0030286342 0.0028069168 0.00084938447 -388.99863 0 679000 -388.99863 -388.99863 1.7601056e-05 1.9341367e-05 2.7807618e-05 5.6541822e-06 -388.99863 0 679100 -388.99863 -388.99863 -1.0493237e-05 -1.0489443e-05 -1.0612119e-05 -1.037815e-05 -388.99863 0 679188 -388.99863 -388.99863 1.7178768e-08 1.3105191e-08 2.1265156e-08 1.7165959e-08 -388.99863 0 Loop time of 0.795723 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996107868 -388.998634228 -388.998634228 Force two-norm initial, final = 0.508398 4.59195e-11 Force max component initial, final = 0.410762 2.57755e-11 Final line search alpha, max atom move = 1 2.57755e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6718 | 0.6718 | 0.6718 | 0.0 | 84.43 Neigh | 0.031541 | 0.031541 | 0.031541 | 0.0 | 3.96 Comm | 0.023245 | 0.023245 | 0.023245 | 0.0 | 2.92 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.11 Other | | 0.06814 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 679188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679188 -388.99168 -388.99168 -275.15616 -279.41621 -99.394648 -446.65762 -388.99168 0 679200 -388.99482 -388.99482 -23.011865 -22.59768 -18.174792 -28.263121 -388.99482 0 679300 -388.99636 -388.99636 41.06735 45.319933 65.527829 12.354288 -388.99636 0 679400 -388.99641 -388.99641 1.7132354 0.42572373 1.2534256 3.4605568 -388.99641 0 679500 -388.99641 -388.99641 0.1868791 0.11772758 0.37631532 0.066594392 -388.99641 0 679600 -388.99642 -388.99642 0.17866577 0.43236597 0.088858889 0.014772464 -388.99642 0 679700 -388.99642 -388.99642 -0.00015442467 0.002243597 0.0030791402 -0.0057860112 -388.99642 0 679800 -388.99642 -388.99642 -7.1868908e-06 8.4304636e-06 -3.8188796e-06 -2.6172256e-05 -388.99642 0 679900 -388.99642 -388.99642 -4.8971947e-07 -5.2886276e-07 -4.8549453e-07 -4.5480111e-07 -388.99642 0 680000 -388.99642 -388.99642 -2.0507265e-08 -3.3800032e-09 -2.2715382e-08 -3.542641e-08 -388.99642 0 680100 -388.99642 -388.99642 2.4014526e-09 4.8789754e-09 1.6230665e-09 7.0231582e-10 -388.99642 0 680123 -388.99642 -388.99642 -3.3928705e-09 -4.0161718e-09 -3.1062192e-09 -3.0562205e-09 -388.99642 0 Loop time of 0.940095 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991683949 -388.996415128 -388.996415128 Force two-norm initial, final = 0.663692 8.37894e-12 Force max component initial, final = 0.541446 4.86603e-12 Final line search alpha, max atom move = 1 4.86603e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77972 | 0.77972 | 0.77972 | 0.0 | 82.94 Neigh | 0.054578 | 0.054578 | 0.054578 | 0.0 | 5.81 Comm | 0.027591 | 0.027591 | 0.027591 | 0.0 | 2.93 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.10 Other | | 0.0771 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680123 -388.99905 -388.99905 -333.39771 -324.29499 -122.03944 -553.8587 -388.99905 0 680200 -389.00654 -389.00654 -51.273763 -76.640269 25.557264 -102.73829 -389.00654 0 680300 -389.00671 -389.00671 -2.5797954 -1.0308326 -0.48304516 -6.2255085 -389.00671 0 680400 -389.00672 -389.00672 -4.0150004 -3.8223859 -8.2092465 -0.013368913 -389.00672 0 680500 -389.00673 -389.00673 -7.1644993 -8.1841589 -7.7380416 -5.5712974 -389.00673 0 680600 -389.00673 -389.00673 0.80460126 -0.34624321 1.4017756 1.3582714 -389.00673 0 680700 -389.00673 -389.00673 0.16946408 0.036702882 0.17129209 0.30039726 -389.00673 0 680800 -389.00673 -389.00673 0.043965326 0.070621943 0.01460322 0.046670814 -389.00673 0 680900 -389.00673 -389.00673 0.0036894816 0.0030782232 0.020087323 -0.012097101 -389.00673 0 681000 -389.00673 -389.00673 -0.00041577841 -0.0003772259 -0.00039690355 -0.00047320578 -389.00673 0 681100 -389.00673 -389.00673 5.8978649e-08 1.1940495e-06 -3.0811736e-06 2.0640601e-06 -389.00673 0 681200 -389.00673 -389.00673 -3.2923503e-08 -4.0643567e-08 -2.5937233e-08 -3.218971e-08 -389.00673 0 681275 -389.00673 -389.00673 1.1059245e-10 1.3958533e-09 -1.3735353e-08 1.2671277e-08 -389.00673 0 Loop time of 1.15152 on 1 procs for 1152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999051742 -389.006734118 -389.006734118 Force two-norm initial, final = 0.809371 2.37979e-11 Force max component initial, final = 0.670967 1.66233e-11 Final line search alpha, max atom move = 1 1.66233e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97523 | 0.97523 | 0.97523 | 0.0 | 84.69 Neigh | 0.045867 | 0.045867 | 0.045867 | 0.0 | 3.98 Comm | 0.032757 | 0.032757 | 0.032757 | 0.0 | 2.84 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.11 Other | | 0.09617 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 681275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681275 -389.02589 -389.02589 -378.07593 -344.72296 -143.47556 -646.02927 -389.02589 0 681300 -389.03398 -389.03398 90.182688 285.54978 -92.127361 77.125647 -389.03398 0 681400 -389.0364 -389.0364 35.83416 19.95172 70.781507 16.769254 -389.0364 0 681500 -389.03643 -389.03643 -4.0484178 -6.0942953 -6.409934 0.35897582 -389.03643 0 681600 -389.03644 -389.03644 -1.6861478 -1.9584388 -3.6025317 0.50252709 -389.03644 0 681700 -389.03644 -389.03644 -0.02677628 -0.10087971 0.03104364 -0.010492767 -389.03644 0 681800 -389.03644 -389.03644 0.11898655 0.16105018 0.24404505 -0.048135568 -389.03644 0 681900 -389.03644 -389.03644 0.0002369898 0.00017651952 0.00035702791 0.00017742197 -389.03644 0 682000 -389.03644 -389.03644 8.1638296e-07 1.7127338e-06 6.1655903e-07 1.1985599e-07 -389.03644 0 682100 -389.03644 -389.03644 -1.3688203e-07 4.2594511e-07 -3.9086675e-07 -4.4572446e-07 -389.03644 0 682168 -389.03644 -389.03644 -6.225447e-10 -8.3804065e-10 -5.9880837e-10 -4.3078508e-10 -389.03644 0 Loop time of 0.922017 on 1 procs for 893 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 = -389.025894603 -389.036437335 -389.036437335 Force two-norm initial, final = 0.925401 2.22957e-12 Force max component initial, final = 0.781972 1.0135e-12 Final line search alpha, max atom move = 1 1.0135e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76572 | 0.76572 | 0.76572 | 0.0 | 83.05 Neigh | 0.051932 | 0.051932 | 0.051932 | 0.0 | 5.63 Comm | 0.02714 | 0.02714 | 0.02714 | 0.0 | 2.94 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.10 Other | | 0.07618 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682168 -389.07696 -389.07696 -398.04391 -332.77703 -158.34288 -703.01181 -389.07696 0 682200 -389.08684 -389.08684 6.5075987 19.198078 21.973626 -21.648908 -389.08684 0 682300 -389.08864 -389.08864 38.864665 74.377361 8.2203918 33.996242 -389.08864 0 682400 -389.08882 -389.08882 -0.81041304 -0.48309517 -1.2277858 -0.72035815 -389.08882 0 682500 -389.08883 -389.08883 -0.01100003 0.13533972 -0.30946932 0.14112952 -389.08883 0 682600 -389.08883 -389.08883 -0.0070321918 -0.0087956982 -0.0039562583 -0.0083446188 -389.08883 0 682700 -389.08883 -389.08883 -0.00035067748 -0.0026094206 0.00045903713 0.001098351 -389.08883 0 682800 -389.08883 -389.08883 -6.4685184e-06 -2.1618034e-05 -7.372833e-06 9.5853124e-06 -389.08883 0 682900 -389.08883 -389.08883 -9.7080762e-08 -2.1319032e-07 -1.4723982e-07 6.9187857e-08 -389.08883 0 683000 -389.08883 -389.08883 -6.046088e-09 -7.6382771e-09 -1.4855015e-09 -9.0144853e-09 -389.08883 0 683023 -389.08883 -389.08883 5.6395309e-10 3.331529e-09 1.2633535e-09 -2.9030233e-09 -389.08883 0 Loop time of 0.881472 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.076961864 -389.088826721 -389.088826721 Force two-norm initial, final = 0.985618 6.54131e-12 Force max component initial, final = 0.850113 4.02468e-12 Final line search alpha, max atom move = 1 4.02468e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71344 | 0.71344 | 0.71344 | 0.0 | 80.94 Neigh | 0.070172 | 0.070172 | 0.070172 | 0.0 | 7.96 Comm | 0.026908 | 0.026908 | 0.026908 | 0.0 | 3.05 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.10 Other | | 0.06995 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 152 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683023 -389.15013 -389.15013 -387.31024 -289.348 -161.90213 -710.68058 -389.15013 0 683100 -389.16059 -389.16059 0.53277023 -45.512978 1.0978619 46.013427 -389.16059 0 683200 -389.16097 -389.16097 -9.5702971 -16.920211 -8.7734009 -3.0172792 -389.16097 0 683300 -389.16108 -389.16108 -5.997043 -8.5869459 -2.3687997 -7.0353833 -389.16108 0 683400 -389.16111 -389.16111 -0.34276246 -0.43163604 -0.38802924 -0.20862211 -389.16111 0 683500 -389.16111 -389.16111 -0.16180579 -0.15896975 -0.23164496 -0.09480265 -389.16111 0 683600 -389.16111 -389.16111 -0.077891145 -0.084943804 -0.09300489 -0.055724739 -389.16111 0 683700 -389.16111 -389.16111 -0.016517192 -0.015553383 -0.019834188 -0.014164005 -389.16111 0 683800 -389.16111 -389.16111 0.0089916002 0.050643085 0.0016560374 -0.025324322 -389.16111 0 683900 -389.16111 -389.16111 -0.00025078055 0.0014846236 -0.00090286882 -0.0013340964 -389.16111 0 684000 -389.16111 -389.16111 -1.2791091e-06 1.1637149e-05 -8.2617675e-06 -7.2127086e-06 -389.16111 0 684073 -389.16111 -389.16111 1.3263676e-06 1.1710959e-06 3.0909232e-06 -2.8291631e-07 -389.16111 0 Loop time of 1.11427 on 1 procs for 1050 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 = -389.150130052 -389.161106152 -389.161106152 Force two-norm initial, final = 0.974824 4.08782e-09 Force max component initial, final = 0.858527 3.73035e-09 Final line search alpha, max atom move = 1 3.73035e-09 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89311 | 0.89311 | 0.89311 | 0.0 | 80.15 Neigh | 0.097788 | 0.097788 | 0.097788 | 0.0 | 8.78 Comm | 0.03412 | 0.03412 | 0.03412 | 0.0 | 3.06 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.09 Other | | 0.088 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 222 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684073 -389.23656 -389.23656 -350.35828 -228.17413 -152.83815 -670.06257 -389.23656 0 684100 -389.24365 -389.24365 36.453804 12.983325 29.073546 67.30454 -389.24365 0 684200 -389.24516 -389.24516 -4.7696286 -2.9078946 -3.1948738 -8.2061173 -389.24516 0 684300 -389.24518 -389.24518 -4.0929032 -7.6378005 -4.0546179 -0.58629133 -389.24518 0 684400 -389.24519 -389.24519 -2.5149444 -1.8410534 -0.97270289 -4.7310769 -389.24519 0 684500 -389.24519 -389.24519 -0.39965697 0.40458043 -0.044977118 -1.5585742 -389.24519 0 684600 -389.24519 -389.24519 0.025258102 0.0042277889 -0.0084943468 0.080040863 -389.24519 0 684700 -389.24519 -389.24519 -0.14066868 -0.25279995 -0.16518168 -0.0040244143 -389.24519 0 684800 -389.24519 -389.24519 0.090655973 0.056376508 0.11793426 0.097657152 -389.24519 0 684900 -389.24519 -389.24519 -0.00026735197 -0.00050855564 8.3462699e-05 -0.00037696297 -389.24519 0 685000 -389.24519 -389.24519 -6.9761775e-08 3.7283653e-05 -5.3588191e-05 1.6095253e-05 -389.24519 0 685064 -389.24519 -389.24519 -1.3198259e-05 -1.2223624e-05 -1.4002762e-05 -1.336839e-05 -389.24519 0 Loop time of 1.04764 on 1 procs for 991 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.236564386 -389.245188987 -389.245188987 Force two-norm initial, final = 0.900588 2.76395e-08 Force max component initial, final = 0.80873 1.68876e-08 Final line search alpha, max atom move = 1 1.68876e-08 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86753 | 0.86753 | 0.86753 | 0.0 | 82.81 Neigh | 0.061514 | 0.061514 | 0.061514 | 0.0 | 5.87 Comm | 0.030904 | 0.030904 | 0.030904 | 0.0 | 2.95 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.10 Other | | 0.08638 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 131 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685064 -389.32483 -389.32483 -298.23489 -167.18027 -133.46213 -594.06229 -389.32483 0 685100 -389.33004 -389.33004 -6.2864706 -6.1748662 -5.7903034 -6.8942422 -389.33004 0 685200 -389.33077 -389.33077 -6.2591111 0.95372241 -8.745496 -10.98556 -389.33077 0 685300 -389.33078 -389.33078 -1.1730219 0.69301879 -1.2616934 -2.9503911 -389.33078 0 685400 -389.33078 -389.33078 -0.98095826 -3.0647094 -0.78780569 0.90964034 -389.33078 0 685500 -389.33078 -389.33078 0.44023617 0.14860983 0.81522827 0.35687042 -389.33078 0 685600 -389.33078 -389.33078 0.12619343 0.19210034 0.072646991 0.11383295 -389.33078 0 685700 -389.33078 -389.33078 0.054533964 0.048737368 0.0075240164 0.10734051 -389.33078 0 685800 -389.33078 -389.33078 -0.0023017587 -0.020653733 -0.014400705 0.028149162 -389.33078 0 685898 -389.33078 -389.33078 0.0050471319 0.0057050174 0.0046300374 0.004806341 -389.33078 0 Loop time of 0.834407 on 1 procs for 834 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324825085 -389.330779619 -389.330779619 Force two-norm initial, final = 0.784792 1.06152e-05 Force max component initial, final = 0.716473 6.87543e-06 Final line search alpha, max atom move = 1 6.87543e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69433 | 0.69433 | 0.69433 | 0.0 | 83.21 Neigh | 0.046551 | 0.046551 | 0.046551 | 0.0 | 5.58 Comm | 0.02485 | 0.02485 | 0.02485 | 0.0 | 2.98 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.10 Other | | 0.06772 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 106 Dangerous builds = 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 : 685898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685898 -389.40457 -389.40457 -241.75396 -119.82601 -107.58001 -497.85587 -389.40457 0 685900 -389.40475 -389.40475 -32.097401 -59.912768 -64.206471 27.827037 -389.40475 0 686000 -389.40823 -389.40823 -0.43291283 -0.65082599 -1.8078421 1.1599296 -389.40823 0 686100 -389.40823 -389.40823 -0.69790364 -0.3819309 -0.98242118 -0.72935883 -389.40823 0 686200 -389.40823 -389.40823 -0.70206908 0.23640469 -1.4461669 -0.89644505 -389.40823 0 686300 -389.40823 -389.40823 -0.03467046 -1.0815718 0.32791954 0.64964092 -389.40823 0 686400 -389.40823 -389.40823 -0.062328459 -0.035656539 -0.079445514 -0.071883324 -389.40823 0 686454 -389.40823 -389.40823 -0.052365921 -0.091634813 -0.068323412 0.0028604619 -389.40823 0 Loop time of 0.592095 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404570822 -389.408233936 -389.408233936 Force two-norm initial, final = 0.649075 0.000153123 Force max component initial, final = 0.600101 0.000110389 Final line search alpha, max atom move = 1 0.000110389 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48763 | 0.48763 | 0.48763 | 0.0 | 82.36 Neigh | 0.037059 | 0.037059 | 0.037059 | 0.0 | 6.26 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 3.00 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.09 Other | | 0.04896 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686454 -389.46822 -389.46822 -187.3946 -91.501625 -78.94141 -391.74077 -389.46822 0 686500 -389.47005 -389.47005 -3.6177743 -2.9235323 -2.603551 -5.3262395 -389.47005 0 686600 -389.47019 -389.47019 -1.0731946 -2.0840679 -0.73764732 -0.39786855 -389.47019 0 686700 -389.47019 -389.47019 -0.28944386 -0.17408059 -0.76872701 0.074476011 -389.47019 0 686800 -389.47019 -389.47019 -0.50076485 -0.81021419 -1.3208923 0.62881194 -389.47019 0 686900 -389.47019 -389.47019 -0.2180355 -0.13453569 -0.36423062 -0.15534018 -389.47019 0 687000 -389.47019 -389.47019 -0.016374247 -0.018523922 -0.010570195 -0.020028625 -389.47019 0 687100 -389.47019 -389.47019 -0.00012286779 -0.00048068291 -8.8392394e-05 0.00020047193 -389.47019 0 687200 -389.47019 -389.47019 -2.8393487e-06 -2.893774e-06 -2.962985e-06 -2.6612871e-06 -389.47019 0 687300 -389.47019 -389.47019 -2.15373e-08 -9.589817e-08 -5.7851641e-08 8.9137909e-08 -389.47019 0 687367 -389.47019 -389.47019 -6.9692178e-09 -6.4305521e-09 -6.5769869e-09 -7.9001144e-09 -389.47019 0 Loop time of 0.927847 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468220866 -389.470188231 -389.470188231 Force two-norm initial, final = 0.50669 1.65345e-11 Force max component initial, final = 0.471994 9.5201e-12 Final line search alpha, max atom move = 1 9.5201e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78158 | 0.78158 | 0.78158 | 0.0 | 84.24 Neigh | 0.041283 | 0.041283 | 0.041283 | 0.0 | 4.45 Comm | 0.026538 | 0.026538 | 0.026538 | 0.0 | 2.86 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.11 Other | | 0.07727 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 687367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687367 -389.51115 -389.51115 -133.81442 -73.585442 -50.02121 -277.8366 -389.51115 0 687400 -389.51188 -389.51188 -4.8218887 -6.9977401 -1.2762372 -6.1916887 -389.51188 0 687500 -389.51199 -389.51199 6.6035406 1.9578639 11.849483 6.0032745 -389.51199 0 687600 -389.51199 -389.51199 1.303253 0.85335348 0.62224056 2.434165 -389.51199 0 687700 -389.51199 -389.51199 1.127146 1.002925 2.3945493 -0.016036262 -389.51199 0 687800 -389.51199 -389.51199 0.0051226193 0.081357039 -0.069050335 0.0030611533 -389.51199 0 687900 -389.51199 -389.51199 0.00019422331 -0.00046579874 -0.00033175641 0.0013802251 -389.51199 0 688000 -389.51199 -389.51199 -1.4236471e-05 -1.3953082e-05 -1.3386936e-05 -1.5369395e-05 -389.51199 0 688084 -389.51199 -389.51199 -1.7968325e-07 -1.7635022e-07 -1.8284833e-07 -1.7985121e-07 -389.51199 0 Loop time of 0.734477 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.511151873 -389.511993361 -389.511993361 Force two-norm initial, final = 0.358678 4.45297e-10 Force max component initial, final = 0.334654 2.20186e-10 Final line search alpha, max atom move = 1 2.20186e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60537 | 0.60537 | 0.60537 | 0.0 | 82.42 Neigh | 0.047747 | 0.047747 | 0.047747 | 0.0 | 6.50 Comm | 0.02166 | 0.02166 | 0.02166 | 0.0 | 2.95 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.09 Other | | 0.05888 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 97 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688084 -389.53145 -389.53145 -79.674941 -54.865763 -23.222737 -160.93632 -389.53145 0 688100 -389.53161 -389.53161 -37.332843 7.6498158 -40.183091 -79.465254 -389.53161 0 688200 -389.53167 -389.53167 -4.3549795 -1.7689387 -5.0623328 -6.2336668 -389.53167 0 688300 -389.53167 -389.53167 -0.7716551 -0.68263697 -1.5080653 -0.12426298 -389.53167 0 688400 -389.53167 -389.53167 -0.22667338 0.047124166 -0.22140332 -0.50574097 -389.53167 0 688500 -389.53167 -389.53167 0.0016351303 -0.0022195519 0.003742782 0.0033821609 -389.53167 0 688600 -389.53167 -389.53167 -1.249049e-05 -1.7717673e-05 -2.4014569e-05 4.2607728e-06 -389.53167 0 688700 -389.53167 -389.53167 -4.9463797e-07 -5.9490674e-07 -4.8865739e-07 -4.003498e-07 -389.53167 0 688792 -389.53167 -389.53167 -6.6857215e-11 -8.3785793e-09 2.4571597e-09 5.720848e-09 -389.53167 0 Loop time of 0.71333 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.53145166 -389.531671358 -389.531671358 Force two-norm initial, final = 0.209245 1.29401e-11 Force max component initial, final = 0.193808 1.00886e-11 Final line search alpha, max atom move = 1 1.00886e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61056 | 0.61056 | 0.61056 | 0.0 | 85.59 Neigh | 0.021135 | 0.021135 | 0.021135 | 0.0 | 2.96 Comm | 0.020183 | 0.020183 | 0.020183 | 0.0 | 2.83 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.10 Other | | 0.0606 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 688792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688792 -389.52973 -389.52973 -22.950996 -25.735114 0.25218472 -43.37006 -389.52973 0 688800 -389.52973 -389.52973 0.15529888 -5.9523862 0.38021568 6.0380671 -389.52973 0 688900 -389.52974 -389.52974 -0.60567587 -0.95555911 -1.0818045 0.22033603 -389.52974 0 689000 -389.52974 -389.52974 -0.35647977 -0.65529201 -0.47727544 0.063128138 -389.52974 0 689100 -389.52974 -389.52974 -0.5202939 -0.72831476 -0.70515092 -0.12741602 -389.52974 0 689200 -389.52974 -389.52974 0.29018556 0.044440597 0.29066274 0.53545336 -389.52974 0 689300 -389.52974 -389.52974 0.0034603433 0.0075097324 -0.0042351879 0.0071064856 -389.52974 0 689400 -389.52974 -389.52974 2.9899265e-05 2.143642e-06 0.00014960483 -6.2050675e-05 -389.52974 0 689500 -389.52974 -389.52974 3.9131239e-09 -3.0010432e-06 3.005435e-06 7.3476008e-09 -389.52974 0 689586 -389.52974 -389.52974 3.7103473e-10 -3.4835235e-08 1.4035048e-09 3.4544834e-08 -389.52974 0 Loop time of 0.76377 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.529725508 -389.529736725 -389.529736725 Force two-norm initial, final = 0.0613351 7.00205e-11 Force max component initial, final = 0.0522226 4.1945e-11 Final line search alpha, max atom move = 1 4.1945e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67541 | 0.67541 | 0.67541 | 0.0 | 88.43 Neigh | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.10 Comm | 0.020527 | 0.020527 | 0.020527 | 0.0 | 2.69 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.10 Other | | 0.06616 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 689586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689586 -389.50868 -389.50868 32.071304 9.9471084 18.355619 67.911184 -389.50868 0 689600 -389.50879 -389.50879 -11.441134 5.1753945 -5.9917474 -33.507048 -389.50879 0 689700 -389.50881 -389.50881 -0.01066882 -0.17806364 0.17903777 -0.032980585 -389.50881 0 689800 -389.50881 -389.50881 -0.01627537 -0.01030734 0.013415926 -0.051934695 -389.50881 0 689900 -389.50881 -389.50881 -0.0081242481 -0.0033320853 -0.030031348 0.0089906886 -389.50881 0 690000 -389.50881 -389.50881 -0.0014581958 -0.0015306966 -0.0014892747 -0.0013546161 -389.50881 0 690100 -389.50881 -389.50881 -2.0995323e-06 -2.0785284e-06 -2.7776598e-06 -1.4424087e-06 -389.50881 0 690200 -389.50881 -389.50881 -4.8767848e-08 -1.3351996e-07 4.6444383e-07 -4.7722742e-07 -389.50881 0 690254 -389.50881 -389.50881 -6.9559858e-08 -7.994653e-08 -2.2612358e-08 -1.0612069e-07 -389.50881 0 Loop time of 0.64774 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.508684927 -389.508811385 -389.508811385 Force two-norm initial, final = 0.093256 1.63071e-10 Force max component initial, final = 0.0817705 1.27774e-10 Final line search alpha, max atom move = 1 1.27774e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5604 | 0.5604 | 0.5604 | 0.0 | 86.52 Neigh | 0.01378 | 0.01378 | 0.01378 | 0.0 | 2.13 Comm | 0.017876 | 0.017876 | 0.017876 | 0.0 | 2.76 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.10 Other | | 0.0549 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 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 = 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 : 690254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690254 -389.47271 -389.47271 80.941663 46.094673 29.934692 166.79563 -389.47271 0 690300 -389.47314 -389.47314 -4.7359896 0.73799246 -23.122756 8.1767946 -389.47314 0 690400 -389.47316 -389.47316 0.53586295 0.63609841 0.52013731 0.45135312 -389.47316 0 690500 -389.47316 -389.47316 -0.001706504 -0.00065080458 -0.0015651673 -0.0029035402 -389.47316 0 690565 -389.47316 -389.47316 -0.0014480788 -0.0020538208 -0.0023561282 6.5712512e-05 -389.47316 0 Loop time of 0.323271 on 1 procs for 311 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 = -389.472708991 -389.473164486 -389.473164486 Force two-norm initial, final = 0.220481 4.11147e-06 Force max component initial, final = 0.200845 2.83761e-06 Final line search alpha, max atom move = 1 2.83761e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26849 | 0.26849 | 0.26849 | 0.0 | 83.05 Neigh | 0.018367 | 0.018367 | 0.018367 | 0.0 | 5.68 Comm | 0.0095305 | 0.0095305 | 0.0095305 | 0.0 | 2.95 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.09 Other | | 0.02653 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 40 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 : 690565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690565 -389.42721 -389.42721 120.93796 78.921178 35.572728 248.31999 -389.42721 0 690600 -389.428 -389.428 0.33418487 7.605893 -7.3393146 0.73597617 -389.428 0 690700 -389.42808 -389.42808 1.5526134 1.8079936 2.3523814 0.4974653 -389.42808 0 690800 -389.42808 -389.42808 1.7459077 2.2620789 1.811587 1.1640572 -389.42808 0 690900 -389.42808 -389.42808 1.198957 1.6312069 1.3021965 0.66346764 -389.42808 0 691000 -389.42809 -389.42809 0.60903853 0.18704119 0.53463909 1.1054353 -389.42809 0 691100 -389.42809 -389.42809 0.11345465 0.01172196 0.15523802 0.17340398 -389.42809 0 691200 -389.42809 -389.42809 0.0073040303 0.0071806792 -0.010572809 0.02530422 -389.42809 0 691300 -389.42809 -389.42809 -0.00017597428 -0.0023234282 0.0055563878 -0.0037608824 -389.42809 0 691348 -389.42809 -389.42809 -0.0047293146 -0.0021919645 -0.0088021503 -0.0031938291 -389.42809 0 Loop time of 0.797525 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427207743 -389.428085352 -389.428085352 Force two-norm initial, final = 0.326805 1.17356e-05 Force max component initial, final = 0.299049 1.06035e-05 Final line search alpha, max atom move = 1 1.06035e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.688 | 0.688 | 0.688 | 0.0 | 86.27 Neigh | 0.017219 | 0.017219 | 0.017219 | 0.0 | 2.16 Comm | 0.022203 | 0.022203 | 0.022203 | 0.0 | 2.78 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.10 Other | | 0.06916 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 691348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691348 -389.37793 -389.37793 150.82615 106.0108 36.906157 309.56148 -389.37793 0 691400 -389.3791 -389.3791 -5.7952915 -6.4802119 -5.1090379 -5.7966248 -389.3791 0 691500 -389.3792 -389.3792 1.1669968 1.1817747 1.7825553 0.53666031 -389.3792 0 691600 -389.3792 -389.3792 0.45912705 0.92538295 0.82806504 -0.37606685 -389.3792 0 691700 -389.3792 -389.3792 0.057383074 0.016352336 0.25495004 -0.099153153 -389.3792 0 691800 -389.3792 -389.3792 -0.00618782 -0.0040400098 -0.010172747 -0.0043507037 -389.3792 0 691900 -389.3792 -389.3792 4.9223152e-06 4.659708e-06 4.5922503e-06 5.5149873e-06 -389.3792 0 692000 -389.3792 -389.3792 -9.0042907e-08 9.8065514e-08 -4.4203387e-07 7.3839635e-08 -389.3792 0 692100 -389.3792 -389.3792 1.1344619e-08 1.2868019e-08 5.2895896e-09 1.5876247e-08 -389.3792 0 692191 -389.3792 -389.3792 -1.1365413e-08 -1.0332894e-08 -1.5818139e-08 -7.9452049e-09 -389.3792 0 Loop time of 0.841969 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377927457 -389.379201735 -389.379201735 Force two-norm initial, final = 0.406957 2.47994e-11 Force max component initial, final = 0.372874 1.90611e-11 Final line search alpha, max atom move = 1 1.90611e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71572 | 0.71572 | 0.71572 | 0.0 | 85.01 Neigh | 0.030545 | 0.030545 | 0.030545 | 0.0 | 3.63 Comm | 0.023629 | 0.023629 | 0.023629 | 0.0 | 2.81 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.10 Other | | 0.07109 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 692191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692191 -389.33028 -389.33028 169.94047 125.07355 35.820578 348.92727 -389.33028 0 692200 -389.33113 -389.33113 11.161477 19.451743 90.430657 -76.397967 -389.33113 0 692300 -389.33181 -389.33181 -0.45472705 -3.7176192 0.96190365 1.3915344 -389.33181 0 692400 -389.33182 -389.33182 0.14603247 0.19896563 -0.065055204 0.30418698 -389.33182 0 692500 -389.33182 -389.33182 0.0094871763 0.055672398 -0.0067340884 -0.02047678 -389.33182 0 692553 -389.33182 -389.33182 -0.0012530204 -0.0012333734 -0.0012319077 -0.0012937803 -389.33182 0 Loop time of 0.367087 on 1 procs for 362 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 = -389.330280648 -389.331819127 -389.331819127 Force two-norm initial, final = 0.458299 3.63711e-06 Force max component initial, final = 0.420396 1.55857e-06 Final line search alpha, max atom move = 1 1.55857e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29764 | 0.29764 | 0.29764 | 0.0 | 81.08 Neigh | 0.028593 | 0.028593 | 0.028593 | 0.0 | 7.79 Comm | 0.011286 | 0.011286 | 0.011286 | 0.0 | 3.07 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.09 Other | | 0.02917 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 692553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692553 -389.28872 -389.28872 176.41119 132.56836 33.391034 363.27417 -389.28872 0 692600 -389.29019 -389.29019 5.2594945 2.8589749 7.3188297 5.6006788 -389.29019 0 692700 -389.29029 -389.29029 -1.8035939 -0.84175153 -1.389399 -3.1796313 -389.29029 0 692800 -389.29029 -389.29029 -0.63121273 0.31065973 -0.84996181 -1.3543361 -389.29029 0 692900 -389.29029 -389.29029 -0.6551751 0.44657697 -0.99905143 -1.4130508 -389.29029 0 693000 -389.29029 -389.29029 0.068121275 0.31737341 0.21568235 -0.32869194 -389.29029 0 693100 -389.29029 -389.29029 -0.0036242781 -0.0035362272 -0.0035690788 -0.0037675283 -389.29029 0 693200 -389.29029 -389.29029 3.6043025e-07 1.35611e-06 2.4497751e-06 -2.7245943e-06 -389.29029 0 693300 -389.29029 -389.29029 -7.1420786e-11 -1.3637075e-07 2.4666922e-08 1.1148957e-07 -389.29029 0 693400 -389.29029 -389.29029 -1.5250798e-08 -1.6792342e-08 7.4539397e-09 -3.6413992e-08 -389.29029 0 693500 -389.29029 -389.29029 -3.8834864e-09 -6.4555903e-09 -3.5851504e-10 -4.8363539e-09 -389.29029 0 693514 -389.29029 -389.29029 -4.1486865e-09 -2.1454324e-09 -7.5563181e-09 -2.7443091e-09 -389.29029 0 Loop time of 0.945387 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.28871821 -389.290294462 -389.290294462 Force two-norm initial, final = 0.475943 1.18057e-11 Force max component initial, final = 0.437811 9.11172e-12 Final line search alpha, max atom move = 1 9.11172e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80986 | 0.80986 | 0.80986 | 0.0 | 85.66 Neigh | 0.027415 | 0.027415 | 0.027415 | 0.0 | 2.90 Comm | 0.026756 | 0.026756 | 0.026756 | 0.0 | 2.83 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.10 Other | | 0.08025 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693514 -389.25623 -389.25623 168.50145 124.76496 30.398469 350.34092 -389.25623 0 693600 -389.25753 -389.25753 -10.120687 -13.579183 -8.412419 -8.3704589 -389.25753 0 693700 -389.25758 -389.25758 0.75168405 0.088886721 1.1096361 1.0565293 -389.25758 0 693800 -389.25758 -389.25758 0.69964102 0.43055522 0.83477762 0.83359023 -389.25758 0 693900 -389.25758 -389.25758 0.30926394 0.4010187 0.12514789 0.40162522 -389.25758 0 694000 -389.25758 -389.25758 0.04392708 0.065679695 0.0055263786 0.060575167 -389.25758 0 694100 -389.25758 -389.25758 0.0091821842 0.0032592658 0.024380077 -9.2790468e-05 -389.25758 0 694200 -389.25758 -389.25758 0.0089206437 0.013035163 -0.0052673071 0.018994075 -389.25758 0 694300 -389.25758 -389.25758 5.9467577e-05 -0.0005236717 -0.00056818608 0.0012702605 -389.25758 0 694400 -389.25758 -389.25758 7.4004371e-08 8.1841368e-08 5.2943012e-08 8.7228733e-08 -389.25758 0 694500 -389.25758 -389.25758 -1.246984e-08 -8.1002665e-09 -1.8645036e-08 -1.0664216e-08 -389.25758 0 694600 -389.25758 -389.25758 3.4486694e-10 -1.3404691e-08 4.8063663e-09 9.6329259e-09 -389.25758 0 694700 -389.25758 -389.25758 -5.6811359e-09 -4.3501731e-09 -9.4675563e-09 -3.2256782e-09 -389.25758 0 694724 -389.25758 -389.25758 -2.8183625e-09 -2.4668415e-09 -3.7876053e-09 -2.2006408e-09 -389.25758 0 Loop time of 1.22628 on 1 procs for 1210 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 = -389.256225431 -389.257576452 -389.257576452 Force two-norm initial, final = 0.455971 6.89616e-12 Force max component initial, final = 0.422359 4.56867e-12 Final line search alpha, max atom move = 1 4.56867e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 85.53 Neigh | 0.036584 | 0.036584 | 0.036584 | 0.0 | 2.98 Comm | 0.034402 | 0.034402 | 0.034402 | 0.0 | 2.81 Output | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.04 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.10 Other | | 0.1048 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694724 -389.23415 -389.23415 145.61701 99.133793 27.111581 310.60566 -389.23415 0 694800 -389.23505 -389.23505 2.6443842 10.983644 7.5296784 -10.58017 -389.23505 0 694900 -389.23508 -389.23508 0.87588353 1.2644636 0.89008519 0.47310175 -389.23508 0 695000 -389.23508 -389.23508 0.16601716 0.074227517 0.37595347 0.047870487 -389.23508 0 695100 -389.23508 -389.23508 -0.017449212 -0.26760261 -0.33618351 0.55143848 -389.23508 0 695200 -389.23508 -389.23508 -0.065379332 -0.073889799 -0.11935563 -0.0028925695 -389.23508 0 695300 -389.23508 -389.23508 -0.00076678331 -0.003265608 -0.00016988473 0.0011351428 -389.23508 0 695400 -389.23508 -389.23508 -0.0058210458 -0.0055641876 -0.0056480968 -0.0062508531 -389.23508 0 695500 -389.23508 -389.23508 1.5165618e-07 4.7912403e-07 -7.0287524e-08 4.613204e-08 -389.23508 0 695504 -389.23508 -389.23508 8.864532e-06 1.3524589e-05 1.1166846e-05 1.9021608e-06 -389.23508 0 Loop time of 0.775094 on 1 procs for 780 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 = -389.234146323 -389.235076885 -389.235076885 Force two-norm initial, final = 0.398418 2.13637e-08 Force max component initial, final = 0.374573 1.63132e-08 Final line search alpha, max atom move = 1 1.63132e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66095 | 0.66095 | 0.66095 | 0.0 | 85.27 Neigh | 0.026256 | 0.026256 | 0.026256 | 0.0 | 3.39 Comm | 0.021918 | 0.021918 | 0.021918 | 0.0 | 2.83 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.09 Other | | 0.06511 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 695504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695504 -389.22251 -389.22251 112.21224 59.577323 24.83401 252.22538 -389.22251 0 695600 -389.223 -389.223 1.1359678 0.13983753 3.0032125 0.26485325 -389.223 0 695700 -389.22301 -389.22301 0.46507057 0.95281842 -0.23841084 0.68080413 -389.22301 0 695800 -389.22301 -389.22301 -0.12586153 -0.11672792 -0.039307091 -0.22154959 -389.22301 0 695900 -389.22301 -389.22301 7.4941698e-08 7.8498583e-08 1.471421e-09 1.4485509e-07 -389.22301 0 696000 -389.22301 -389.22301 -5.8536174e-09 5.8222389e-09 -6.0181661e-09 -1.7364925e-08 -389.22301 0 696054 -389.22301 -389.22301 3.1426187e-10 -1.9494735e-08 1.211582e-09 1.9225939e-08 -389.22301 0 Loop time of 0.546844 on 1 procs for 550 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 = -389.222513277 -389.223005654 -389.223005654 Force two-norm initial, final = 0.315914 4.0501e-11 Force max component initial, final = 0.304253 2.35203e-11 Final line search alpha, max atom move = 1 2.35203e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46525 | 0.46525 | 0.46525 | 0.0 | 85.08 Neigh | 0.018371 | 0.018371 | 0.018371 | 0.0 | 3.36 Comm | 0.015708 | 0.015708 | 0.015708 | 0.0 | 2.87 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.10 Other | | 0.04688 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 696054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696054 -389.22076 -389.22076 73.692775 13.389865 24.782068 182.90639 -389.22076 0 696100 -389.22092 -389.22092 -8.2464491 -4.5625547 -10.250643 -9.9261495 -389.22092 0 696200 -389.22095 -389.22095 0.36290083 1.0144925 0.36795183 -0.29374184 -389.22095 0 696300 -389.22095 -389.22095 0.34559301 -0.023557428 0.71355041 0.34678604 -389.22095 0 696400 -389.22095 -389.22095 0.060140267 0.17846427 0.087567676 -0.085611145 -389.22095 0 696500 -389.22095 -389.22095 0.030439281 0.0010393173 0.0054213733 0.084857151 -389.22095 0 696600 -389.22095 -389.22095 0.0060845008 0.0065565074 0.0064099581 0.0052870369 -389.22095 0 696700 -389.22095 -389.22095 -5.17927e-05 5.2141507e-05 -2.8523315e-05 -0.00017899629 -389.22095 0 696800 -389.22095 -389.22095 1.264717e-06 3.2245893e-06 2.2069615e-06 -1.6374e-06 -389.22095 0 696874 -389.22095 -389.22095 9.6099419e-09 5.9217057e-10 7.1093411e-08 -4.2855755e-08 -389.22095 0 Loop time of 0.776605 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220757371 -389.220949144 -389.220949144 Force two-norm initial, final = 0.22429 1.11228e-10 Force max component initial, final = 0.220681 8.57921e-11 Final line search alpha, max atom move = 1 8.57921e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66514 | 0.66514 | 0.66514 | 0.0 | 85.65 Neigh | 0.022264 | 0.022264 | 0.022264 | 0.0 | 2.87 Comm | 0.022059 | 0.022059 | 0.022059 | 0.0 | 2.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.11 Other | | 0.06614 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 696874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696874 -389.22814 -389.22814 34.17895 -32.982776 26.35527 109.16436 -389.22814 0 696900 -389.22823 -389.22823 -1.7413721 -1.5705961 -15.041064 11.387544 -389.22823 0 697000 -389.22824 -389.22824 0.2985223 0.33484863 -0.10997132 0.6706896 -389.22824 0 697100 -389.22824 -389.22824 0.16112216 0.34955354 0.056298923 0.077514024 -389.22824 0 697200 -389.22824 -389.22824 0.084606548 0.037202832 0.10607731 0.11053951 -389.22824 0 697300 -389.22824 -389.22824 0.01718865 0.025045125 -0.016543202 0.043064027 -389.22824 0 697400 -389.22824 -389.22824 -0.00012787909 -2.9009049e-05 -0.00066829022 0.000313662 -389.22824 0 697500 -389.22824 -389.22824 -1.5499661e-05 -0.00011957303 3.6613112e-05 3.6460931e-05 -389.22824 0 697600 -389.22824 -389.22824 -2.5359569e-07 -5.0082746e-07 -7.2260929e-07 4.6264969e-07 -389.22824 0 697692 -389.22824 -389.22824 -5.6190849e-09 -2.7139348e-09 5.7550562e-09 -1.9898376e-08 -389.22824 0 Loop time of 0.7421 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 = -389.228142928 -389.22824304 -389.22824304 Force two-norm initial, final = 0.14475 2.93691e-11 Force max component initial, final = 0.131726 2.40089e-11 Final line search alpha, max atom move = 1 2.40089e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64621 | 0.64621 | 0.64621 | 0.0 | 87.08 Neigh | 0.011217 | 0.011217 | 0.011217 | 0.0 | 1.51 Comm | 0.020781 | 0.020781 | 0.020781 | 0.0 | 2.80 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.10 Other | | 0.06302 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 697692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697692 -389.24381 -389.24381 -2.1811398 -72.946239 29.080118 37.322702 -389.24381 0 697700 -389.244 -389.244 17.363862 -15.452276 40.751799 26.792064 -389.244 0 697800 -389.24401 -389.24401 -0.0018606378 -0.015578302 -0.17548904 0.18548543 -389.24401 0 697900 -389.24401 -389.24401 0.0010514811 -0.0010875323 0.00044833763 0.003793638 -389.24401 0 698000 -389.24401 -389.24401 0.0017758506 0.0024834558 0.00180879 0.0010353061 -389.24401 0 698100 -389.24401 -389.24401 -3.4829337e-06 0.00010213333 0.00011056555 -0.00022314768 -389.24401 0 698200 -389.24401 -389.24401 7.1938021e-09 -3.1464793e-09 2.9116868e-09 2.1816199e-08 -389.24401 0 698300 -389.24401 -389.24401 -2.7351534e-09 -7.2684632e-09 -8.5732997e-10 -7.9666992e-11 -389.24401 0 698396 -389.24401 -389.24401 7.8747113e-09 8.7066294e-09 7.8128539e-09 7.1046508e-09 -389.24401 0 Loop time of 0.650497 on 1 procs for 704 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 = -389.243814297 -389.244007962 -389.244007962 Force two-norm initial, final = 0.116053 1.66038e-11 Force max component initial, final = 0.0880265 1.05077e-11 Final line search alpha, max atom move = 1 1.05077e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57211 | 0.57211 | 0.57211 | 0.0 | 87.95 Neigh | 0.0030799 | 0.0030799 | 0.0030799 | 0.0 | 0.47 Comm | 0.017912 | 0.017912 | 0.017912 | 0.0 | 2.75 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.10 Other | | 0.0566 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 698396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698396 -389.2666 -389.2666 -33.0803 -103.01073 31.470694 -27.700861 -389.2666 0 698400 -389.26675 -389.26675 -223.40318 -82.312641 -369.84927 -218.04762 -389.26675 0 698500 -389.26697 -389.26697 -0.20599676 -0.17524403 2.1901071 -2.6328534 -389.26697 0 698600 -389.26698 -389.26698 1.2164501 1.1408389 1.3496789 1.1588324 -389.26698 0 698700 -389.26698 -389.26698 0.77110038 0.74595838 1.1642714 0.40307136 -389.26698 0 698800 -389.26698 -389.26698 0.056244105 0.051455491 0.066166974 0.05110985 -389.26698 0 698900 -389.26698 -389.26698 0.0014980744 0.0010873659 0.001197186 0.0022096714 -389.26698 0 699000 -389.26698 -389.26698 7.0320514e-05 5.6080508e-05 7.9176821e-05 7.5704213e-05 -389.26698 0 699072 -389.26698 -389.26698 2.8141221e-07 2.3067361e-07 2.5458479e-07 3.5897823e-07 -389.26698 0 Loop time of 0.659294 on 1 procs for 676 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 = -389.266596392 -389.266976588 -389.266976588 Force two-norm initial, final = 0.148887 7.11157e-10 Force max component initial, final = 0.124303 4.33157e-10 Final line search alpha, max atom move = 1 4.33157e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.575 | 0.575 | 0.575 | 0.0 | 87.21 Neigh | 0.0064435 | 0.0064435 | 0.0064435 | 0.0 | 0.98 Comm | 0.01838 | 0.01838 | 0.01838 | 0.0 | 2.79 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.09 Other | | 0.05871 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 699072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699072 -389.29469 -389.29469 -56.929446 -121.33505 32.604114 -82.057398 -389.29469 0 699100 -389.2952 -389.2952 4.589011 -0.94542611 1.2863276 13.426131 -389.2952 0 699200 -389.29523 -389.29523 5.9617891 3.705432 9.9381315 4.2418038 -389.29523 0 699300 -389.29524 -389.29524 2.1121774 0.73295182 2.8856121 2.7179683 -389.29524 0 699400 -389.29524 -389.29524 0.54364764 1.5397096 0.012928807 0.078304548 -389.29524 0 699500 -389.29524 -389.29524 0.055131728 0.025944231 0.17972663 -0.04027568 -389.29524 0 699600 -389.29524 -389.29524 0.075766635 0.07510142 -0.18893286 0.34113134 -389.29524 0 699700 -389.29524 -389.29524 0.038598294 0.053761769 0.056051057 0.0059820563 -389.29524 0 699800 -389.29524 -389.29524 0.0022082177 -0.0049054695 0.0020856928 0.0094444298 -389.29524 0 699900 -389.29524 -389.29524 0.00015769031 0.00015383539 0.00014942642 0.00016980913 -389.29524 0 699914 -389.29524 -389.29524 4.7100185e-06 -3.0299873e-05 9.0789064e-06 3.5351022e-05 -389.29524 0 Loop time of 0.828196 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294692612 -389.295243299 -389.295243299 Force two-norm initial, final = 0.195375 6.59674e-08 Force max component initial, final = 0.146402 4.26531e-08 Final line search alpha, max atom move = 1 4.26531e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7063 | 0.7063 | 0.7063 | 0.0 | 85.28 Neigh | 0.025812 | 0.025812 | 0.025812 | 0.0 | 3.12 Comm | 0.023577 | 0.023577 | 0.023577 | 0.0 | 2.85 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.03 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.10 Other | | 0.07149 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 699914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699914 -389.32546 -389.32546 -71.285845 -125.64546 32.380894 -120.59296 -389.32546 0 700000 -389.32608 -389.32608 7.9470922 5.2632158 9.9416317 8.6364292 -389.32608 0 700100 -389.32608 -389.32608 -0.11367053 -0.14453957 -0.1127998 -0.08367222 -389.32608 0 700200 -389.32608 -389.32608 -0.0015472293 0.03031506 -0.0098797002 -0.025077048 -389.32608 0 700300 -389.32608 -389.32608 0.00045159187 0.00021379714 0.00040864042 0.00073233804 -389.32608 0 700400 -389.32608 -389.32608 -3.031521e-08 7.0363959e-08 -9.4481668e-08 -6.6827922e-08 -389.32608 0 700499 -389.32608 -389.32608 -4.3292578e-09 -7.4662729e-09 -3.9955533e-09 -1.5259472e-09 -389.32608 0 Loop time of 0.540864 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 = -389.325462984 -389.326081299 -389.326081299 Force two-norm initial, final = 0.226442 1.10908e-11 Force max component initial, final = 0.151584 9.00775e-12 Final line search alpha, max atom move = 1 9.00775e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46712 | 0.46712 | 0.46712 | 0.0 | 86.37 Neigh | 0.011777 | 0.011777 | 0.011777 | 0.0 | 2.18 Comm | 0.01524 | 0.01524 | 0.01524 | 0.0 | 2.82 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.11 Other | | 0.04605 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 700499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700499 -389.35543 -389.35543 -74.405648 -115.27271 31.364704 -139.30894 -389.35543 0 700500 -389.35545 -389.35545 50.527789 27.518717 109.9502 14.114448 -389.35545 0 700600 -389.35598 -389.35598 0.25870561 -0.96929366 2.6430729 -0.89766242 -389.35598 0 700700 -389.35598 -389.35598 0.26977222 0.1246034 0.46198664 0.22272662 -389.35598 0 700800 -389.35598 -389.35598 -0.096581998 -0.10390287 -0.086294002 -0.099549123 -389.35598 0 700900 -389.35598 -389.35598 -0.001095633 -0.0015861185 0.00095973014 -0.0026605106 -389.35598 0 701000 -389.35598 -389.35598 -3.9693265e-07 -3.3479582e-07 -3.5738301e-07 -4.9861912e-07 -389.35598 0 701100 -389.35598 -389.35598 4.6768736e-09 -2.8154306e-09 1.3873441e-09 1.5458707e-08 -389.35598 0 701123 -389.35598 -389.35598 5.7422216e-09 1.3922934e-08 -7.9554985e-09 1.125923e-08 -389.35598 0 Loop time of 0.618168 on 1 procs for 624 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 = -389.355433964 -389.355983086 -389.355983086 Force two-norm initial, final = 0.231628 2.66247e-11 Force max component initial, final = 0.168045 1.67945e-11 Final line search alpha, max atom move = 1 1.67945e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52764 | 0.52764 | 0.52764 | 0.0 | 85.35 Neigh | 0.018428 | 0.018428 | 0.018428 | 0.0 | 2.98 Comm | 0.017605 | 0.017605 | 0.017605 | 0.0 | 2.85 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.10 Other | | 0.05377 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 701123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701123 -389.38052 -389.38052 -67.098761 -93.831389 30.508855 -137.97375 -389.38052 0 701200 -389.38089 -389.38089 -3.943533 -3.9101499 -2.9699517 -4.9504974 -389.38089 0 701300 -389.3809 -389.3809 -0.52434533 -0.41651474 -0.84715775 -0.30936349 -389.3809 0 701400 -389.3809 -389.3809 -0.39774346 -0.36195242 -0.76921401 -0.062063947 -389.3809 0 701500 -389.3809 -389.3809 -0.010473862 -0.086197181 0.040755667 0.014019927 -389.3809 0 701600 -389.3809 -389.3809 0.00022513155 -0.0012472451 0.00046327633 0.0014593634 -389.3809 0 701700 -389.3809 -389.3809 0.00036553027 0.00016908762 0.00042468958 0.00050281361 -389.3809 0 701800 -389.3809 -389.3809 1.2206394e-06 1.2415355e-06 1.2812965e-06 1.139086e-06 -389.3809 0 701900 -389.3809 -389.3809 1.0026277e-07 -1.6688309e-07 2.8530161e-07 1.823698e-07 -389.3809 0 701969 -389.3809 -389.3809 -6.4833532e-09 -8.803946e-09 -5.3164384e-09 -5.3296752e-09 -389.3809 0 Loop time of 0.826128 on 1 procs for 846 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380522745 -389.380898579 -389.380898579 Force two-norm initial, final = 0.211458 1.53924e-11 Force max component initial, final = 0.16641 1.0618e-11 Final line search alpha, max atom move = 1 1.0618e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71225 | 0.71225 | 0.71225 | 0.0 | 86.22 Neigh | 0.017034 | 0.017034 | 0.017034 | 0.0 | 2.06 Comm | 0.023293 | 0.023293 | 0.023293 | 0.0 | 2.82 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.10 Other | | 0.07251 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 701969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701969 -389.39646 -389.39646 -49.827528 -65.799299 32.781585 -116.46487 -389.39646 0 702000 -389.39661 -389.39661 -1.6358843 -1.4506161 -1.4348852 -2.0221517 -389.39661 0 702100 -389.39663 -389.39663 -2.5720132 -3.1596593 0.34216427 -4.8985445 -389.39663 0 702200 -389.39663 -389.39663 0.11766775 0.44596478 -0.13103557 0.038074048 -389.39663 0 702300 -389.39663 -389.39663 0.022242399 0.028236602 0.016240436 0.022250159 -389.39663 0 702338 -389.39663 -389.39663 0.0017305767 -0.0027976278 0.010622019 -0.0026326614 -389.39663 0 Loop time of 0.356782 on 1 procs for 369 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396463544 -389.396634932 -389.396634932 Force two-norm initial, final = 0.169075 4.10323e-05 Force max component initial, final = 0.140451 1.28073e-05 Final line search alpha, max atom move = 1 1.28073e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30303 | 0.30303 | 0.30303 | 0.0 | 84.93 Neigh | 0.012585 | 0.012585 | 0.012585 | 0.0 | 3.53 Comm | 0.010311 | 0.010311 | 0.010311 | 0.0 | 2.89 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.09 Other | | 0.03045 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 702338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702338 -389.39933 -389.39933 -24.328183 -37.484767 40.424147 -75.923927 -389.39933 0 702400 -389.39936 -389.39936 -0.72619464 -1.6443493 -0.63512607 0.10089142 -389.39936 0 702500 -389.39936 -389.39936 0.10661469 0.061035841 -0.2072727 0.46608094 -389.39936 0 702600 -389.39936 -389.39936 -0.0036102449 -0.075874779 -0.0077314438 0.072775488 -389.39936 0 702700 -389.39936 -389.39936 0.0021400276 0.00182054 0.0025427059 0.0020568369 -389.39936 0 702800 -389.39936 -389.39936 1.7425978e-07 1.1704961e-05 -9.3212469e-06 -1.8609345e-06 -389.39936 0 702900 -389.39936 -389.39936 -2.5812185e-08 -2.1702167e-08 -4.0220646e-08 -1.5513742e-08 -389.39936 0 702968 -389.39936 -389.39936 1.0805594e-08 -1.5949209e-08 -1.3594733e-08 6.1960724e-08 -389.39936 0 Loop time of 0.601493 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 = -389.399328817 -389.399364576 -389.399364576 Force two-norm initial, final = 0.113465 7.91927e-11 Force max component initial, final = 0.0915524 7.4719e-11 Final line search alpha, max atom move = 1 7.4719e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52182 | 0.52182 | 0.52182 | 0.0 | 86.75 Neigh | 0.0083716 | 0.0083716 | 0.0083716 | 0.0 | 1.39 Comm | 0.016923 | 0.016923 | 0.016923 | 0.0 | 2.81 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.11 Other | | 0.05363 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 : 702968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702968 -389.38614 -389.38614 6.1137314 -15.759515 52.87893 -18.778221 -389.38614 0 703000 -389.38622 -389.38622 -0.81627577 -0.2001554 -1.6798788 -0.56879309 -389.38622 0 703100 -389.38622 -389.38622 -0.0060767274 -0.0076355965 -0.0051769945 -0.0054175911 -389.38622 0 703200 -389.38622 -389.38622 -0.00080799852 -0.000980167 -0.00071118347 -0.0007326451 -389.38622 0 703300 -389.38622 -389.38622 -7.904143e-06 -8.0288962e-06 -8.2387316e-06 -7.4448013e-06 -389.38622 0 703400 -389.38622 -389.38622 7.5234045e-08 -4.1797759e-08 1.429025e-07 1.245974e-07 -389.38622 0 703470 -389.38622 -389.38622 -3.9086652e-09 -3.3471115e-09 -4.5267406e-09 -3.8521433e-09 -389.38622 0 Loop time of 0.479691 on 1 procs for 502 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 = -389.386139988 -389.386218214 -389.386218214 Force two-norm initial, final = 0.0775947 9.22318e-12 Force max component initial, final = 0.0637611 5.45791e-12 Final line search alpha, max atom move = 1 5.45791e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41847 | 0.41847 | 0.41847 | 0.0 | 87.24 Neigh | 0.0053172 | 0.0053172 | 0.0053172 | 0.0 | 1.11 Comm | 0.01324 | 0.01324 | 0.01324 | 0.0 | 2.76 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.10 Other | | 0.04208 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 703470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703470 -389.3555 -389.3555 42.268924 2.556236 69.398795 54.85174 -389.3555 0 703500 -389.3559 -389.3559 -2.2007045 1.1829553 -5.1520957 -2.6329731 -389.3559 0 703600 -389.35591 -389.35591 0.18137246 -0.21925312 0.53342903 0.22994148 -389.35591 0 703669 -389.35591 -389.35591 0.00022150658 -0.00023680469 -0.00088321188 0.0017845363 -389.35591 0 Loop time of 0.180073 on 1 procs for 199 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355502801 -389.355914267 -389.355914267 Force two-norm initial, final = 0.127231 1.44743e-05 Force max component initial, final = 0.0836819 3.02267e-06 Final line search alpha, max atom move = 1 3.02267e-06 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15484 | 0.15484 | 0.15484 | 0.0 | 85.99 Neigh | 0.004446 | 0.004446 | 0.004446 | 0.0 | 2.47 Comm | 0.0052218 | 0.0052218 | 0.0052218 | 0.0 | 2.90 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.09 Other | | 0.01536 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 703669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703669 -389.30808 -389.30808 87.208756 27.934598 88.258593 145.43308 -389.30808 0 703700 -389.30918 -389.30918 -3.0576766 -2.1218302 12.768772 -19.819971 -389.30918 0 703800 -389.30925 -389.30925 -0.076451045 -0.96954746 0.76536742 -0.025173088 -389.30925 0 703894 -389.30925 -389.30925 -0.0024539832 0.0031321553 -0.0085757252 -0.0019183797 -389.30925 0 Loop time of 0.219162 on 1 procs for 225 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 = -389.308083979 -389.309247751 -389.309247751 Force two-norm initial, final = 0.234297 1.34445e-05 Force max component initial, final = 0.17538 1.03423e-05 Final line search alpha, max atom move = 1 1.03423e-05 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18514 | 0.18514 | 0.18514 | 0.0 | 84.48 Neigh | 0.0086913 | 0.0086913 | 0.0086913 | 0.0 | 3.97 Comm | 0.0063663 | 0.0063663 | 0.0063663 | 0.0 | 2.90 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.10 Other | | 0.0187 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 703894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703894 -389.24704 -389.24704 141.25913 68.729318 107.14606 247.902 -389.24704 0 703900 -389.24872 -389.24872 33.940781 6.7104352 32.912936 62.198971 -389.24872 0 704000 -389.24941 -389.24941 -8.6006262 -5.5603355 -11.452677 -8.788866 -389.24941 0 704100 -389.24944 -389.24944 -4.1267853 -2.1950946 -4.7661053 -5.4191561 -389.24944 0 704200 -389.24946 -389.24946 -4.8570608 -6.0229084 -2.3514921 -6.1967819 -389.24946 0 704300 -389.24948 -389.24948 -1.8972934 -1.1436458 -2.753504 -1.7947302 -389.24948 0 704400 -389.24949 -389.24949 0.6894685 0.74539698 1.1203849 0.20262364 -389.24949 0 704500 -389.24949 -389.24949 0.40860447 0.81192187 0.38850615 0.02538538 -389.24949 0 704600 -389.24949 -389.24949 -0.0057214674 0.0025640516 -0.038147906 0.018419452 -389.24949 0 704700 -389.24949 -389.24949 0.021464734 0.0061976754 0.012217117 0.045979409 -389.24949 0 704721 -389.24949 -389.24949 -0.022967536 -0.026245054 -0.020763037 -0.021894518 -389.24949 0 Loop time of 0.83793 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247038037 -389.249486114 -389.249486114 Force two-norm initial, final = 0.366708 5.6229e-05 Force max component initial, final = 0.299004 3.16691e-05 Final line search alpha, max atom move = 1 3.16691e-05 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6944 | 0.6944 | 0.6944 | 0.0 | 82.87 Neigh | 0.047404 | 0.047404 | 0.047404 | 0.0 | 5.66 Comm | 0.025051 | 0.025051 | 0.025051 | 0.0 | 2.99 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.09 Other | | 0.07012 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 108 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 : 704721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704721 -389.17827 -389.17827 199.46098 121.77398 123.12248 353.48647 -389.17827 0 704800 -389.18238 -389.18238 31.574987 36.812055 19.015853 38.897054 -389.18238 0 704900 -389.18255 -389.18255 -0.0095468251 -0.2150835 -0.889568 1.076011 -389.18255 0 705000 -389.18255 -389.18255 -0.66127245 -0.85311149 -1.0140918 -0.11661405 -389.18255 0 705100 -389.18255 -389.18255 -0.018732942 0.32726952 -0.11101723 -0.27245112 -389.18255 0 705173 -389.18255 -389.18255 -0.0047520477 -0.0057077434 -0.0016167766 -0.006931623 -389.18255 0 Loop time of 0.475656 on 1 procs for 452 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 = -389.178272041 -389.182547814 -389.182547814 Force two-norm initial, final = 0.508362 1.9034e-05 Force max component initial, final = 0.426485 8.3629e-06 Final line search alpha, max atom move = 1 8.3629e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37046 | 0.37046 | 0.37046 | 0.0 | 77.88 Neigh | 0.052106 | 0.052106 | 0.052106 | 0.0 | 10.95 Comm | 0.01534 | 0.01534 | 0.01534 | 0.0 | 3.23 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.10 Other | | 0.03721 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 123 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705173 -389.11 -389.11 255.72985 182.64254 133.055 451.49201 -389.11 0 705200 -389.11576 -389.11576 27.388735 40.221505 25.599662 16.345037 -389.11576 0 705300 -389.11645 -389.11645 -1.0865463 -3.3197101 1.0615545 -1.0014834 -389.11645 0 705400 -389.11646 -389.11646 -1.7569061 -2.8255081 -1.519381 -0.92582899 -389.11646 0 705500 -389.11646 -389.11646 -0.9648878 -1.8173558 0.27820433 -1.3555119 -389.11646 0 705600 -389.11646 -389.11646 0.26724281 0.24639766 0.23302536 0.32230542 -389.11646 0 705700 -389.11646 -389.11646 0.0095907466 0.038929238 -0.0052009309 -0.0049560672 -389.11646 0 705800 -389.11646 -389.11646 1.1748926e-06 -5.2831673e-05 5.0724214e-06 5.128393e-05 -389.11646 0 705900 -389.11646 -389.11646 6.2438047e-08 -7.3605278e-07 -2.2370482e-07 1.1470717e-06 -389.11646 0 705995 -389.11646 -389.11646 5.3474907e-09 4.8736287e-09 4.2912466e-09 6.8775968e-09 -389.11646 0 Loop time of 0.804496 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.110003172 -389.116457933 -389.116457933 Force two-norm initial, final = 0.643936 1.60118e-11 Force max component initial, final = 0.544979 8.3015e-12 Final line search alpha, max atom move = 1 8.3015e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67468 | 0.67468 | 0.67468 | 0.0 | 83.86 Neigh | 0.036103 | 0.036103 | 0.036103 | 0.0 | 4.49 Comm | 0.024683 | 0.024683 | 0.024683 | 0.0 | 3.07 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.10 Other | | 0.06807 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 705995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705995 -389.05139 -389.05139 302.47061 244.41447 134.1088 528.88857 -389.05139 0 706000 -389.05613 -389.05613 -156.16051 -139.45975 -215.86306 -113.15872 -389.05613 0 706100 -389.05972 -389.05972 43.163628 -1.1448437 62.923359 67.712371 -389.05972 0 706200 -389.05984 -389.05984 -4.6661397 -7.0524699 -3.8796516 -3.0662976 -389.05984 0 706300 -389.05985 -389.05985 -3.1261009 -4.0478955 -2.3244631 -3.0059443 -389.05985 0 706400 -389.05985 -389.05985 0.07325423 0.076046554 0.077127848 0.066588288 -389.05985 0 706500 -389.05985 -389.05985 0.0087585304 0.011352929 0.0035668992 0.011355763 -389.05985 0 706600 -389.05985 -389.05985 2.8358601e-05 8.1672504e-06 3.3515607e-05 4.3392945e-05 -389.05985 0 706700 -389.05985 -389.05985 -3.9111163e-08 -5.1366315e-08 -1.2765332e-07 6.1686147e-08 -389.05985 0 706800 -389.05985 -389.05985 -6.8850874e-09 -4.9918981e-09 -3.8642641e-09 -1.17991e-08 -389.05985 0 706849 -389.05985 -389.05985 4.9836831e-09 9.1074396e-09 5.8365e-09 7.1096698e-12 -389.05985 0 Loop time of 0.866611 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 = -389.051385168 -389.059847126 -389.059847126 Force two-norm initial, final = 0.755466 1.44974e-11 Force max component initial, final = 0.638799 1.10088e-11 Final line search alpha, max atom move = 1 1.10088e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7157 | 0.7157 | 0.7157 | 0.0 | 82.59 Neigh | 0.053028 | 0.053028 | 0.053028 | 0.0 | 6.12 Comm | 0.025879 | 0.025879 | 0.025879 | 0.0 | 2.99 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.10 Other | | 0.071 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706849 -389.04524 -389.04524 133.27121 42.799538 112.007 245.00711 -389.04524 0 706900 -389.04627 -389.04627 4.8036771 8.2902341 1.4970433 4.6237538 -389.04627 0 707000 -389.04639 -389.04639 10.161505 12.576151 5.4422572 12.466107 -389.04639 0 707100 -389.04639 -389.04639 0.017504944 0.025325449 0.028600572 -0.00141119 -389.04639 0 707200 -389.04639 -389.04639 0.00055088044 -0.00060121854 0.0010122722 0.0012415877 -389.04639 0 707300 -389.04639 -389.04639 -2.9193491e-06 -3.3883246e-06 2.5080569e-06 -7.8777795e-06 -389.04639 0 707400 -389.04639 -389.04639 1.5128269e-08 -7.364421e-08 7.3402329e-08 4.5626688e-08 -389.04639 0 707482 -389.04639 -389.04639 1.5725011e-09 2.6888266e-09 -2.557951e-10 2.2844717e-09 -389.04639 0 Loop time of 0.617934 on 1 procs for 633 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 = -389.045244392 -389.046394106 -389.046394106 Force two-norm initial, final = 0.336733 6.22908e-12 Force max component initial, final = 0.296153 3.25149e-12 Final line search alpha, max atom move = 1 3.25149e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52462 | 0.52462 | 0.52462 | 0.0 | 84.90 Neigh | 0.023036 | 0.023036 | 0.023036 | 0.0 | 3.73 Comm | 0.017899 | 0.017899 | 0.017899 | 0.0 | 2.90 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.10 Other | | 0.05168 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 707482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707482 -389.00104 -389.00104 348.3917 312.28677 137.66299 595.22534 -389.00104 0 707500 -389.00939 -389.00939 -2.3962178 68.928735 -139.93596 63.818575 -389.00939 0 707600 -389.01111 -389.01111 -12.767083 -35.863683 12.820609 -15.258175 -389.01111 0 707700 -389.01116 -389.01116 -1.1876723 0.20792669 -0.87877697 -2.8921667 -389.01116 0 707800 -389.01116 -389.01116 -0.30443251 -0.43517081 -0.35249892 -0.12562781 -389.01116 0 707900 -389.01116 -389.01116 -0.078993493 0.011787705 -0.084488443 -0.16427974 -389.01116 0 708000 -389.01116 -389.01116 -0.005849691 -0.0096103744 -0.005367234 -0.0025714644 -389.01116 0 708100 -389.01116 -389.01116 1.6342786e-05 1.3302807e-05 1.8643569e-05 1.7081982e-05 -389.01116 0 708200 -389.01116 -389.01116 -6.9803693e-08 -4.6730672e-08 -7.5621883e-08 -8.7058525e-08 -389.01116 0 708300 -389.01116 -389.01116 8.2344394e-08 6.5643392e-08 9.1212471e-08 9.0177318e-08 -389.01116 0 708327 -389.01116 -389.01116 -1.6969538e-08 -2.1628369e-08 -1.6124482e-08 -1.3155762e-08 -389.01116 0 Loop time of 0.821312 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001035046 -389.011163358 -389.011163358 Force two-norm initial, final = 0.859708 3.99785e-11 Force max component initial, final = 0.71971 2.61728e-11 Final line search alpha, max atom move = 1 2.61728e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68984 | 0.68984 | 0.68984 | 0.0 | 83.99 Neigh | 0.038724 | 0.038724 | 0.038724 | 0.0 | 4.71 Comm | 0.023955 | 0.023955 | 0.023955 | 0.0 | 2.92 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.10 Other | | 0.06781 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 708327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708327 -388.98637 -388.98637 345.54626 339.20757 116.29815 581.13306 -388.98637 0 708400 -388.99513 -388.99513 10.078034 52.934769 -41.296486 18.595818 -388.99513 0 708500 -388.99526 -388.99526 0.81586351 0.1905808 1.2333195 1.0236902 -388.99526 0 708600 -388.99527 -388.99527 -0.023250203 0.11743666 -0.087928446 -0.099258821 -388.99527 0 708700 -388.99527 -388.99527 -0.11582819 -0.12831364 -0.1052977 -0.11387324 -388.99527 0 708732 -388.99527 -388.99527 -0.021566805 -0.071593736 0.04492811 -0.038034788 -388.99527 0 Loop time of 0.447544 on 1 procs for 405 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 = -388.986373966 -388.995266072 -388.995266072 Force two-norm initial, final = 0.850884 0.000112952 Force max component initial, final = 0.703304 8.67036e-05 Final line search alpha, max atom move = 1 8.67036e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35976 | 0.35976 | 0.35976 | 0.0 | 80.38 Neigh | 0.036854 | 0.036854 | 0.036854 | 0.0 | 8.23 Comm | 0.013675 | 0.013675 | 0.013675 | 0.0 | 3.06 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.09 Other | | 0.03677 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 708732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708732 -388.98846 -388.98846 314.63638 334.19 89.627213 520.09193 -388.98846 0 708800 -388.99465 -388.99465 -11.401674 5.0602735 -24.165737 -15.099558 -388.99465 0 708900 -388.99483 -388.99483 -0.67276524 -3.2735421 -1.3625426 2.6177891 -388.99483 0 709000 -388.99483 -388.99483 0.74600939 0.50010777 0.46657665 1.2713438 -388.99483 0 709100 -388.99484 -388.99484 1.6977402 -0.25527036 3.6813112 1.6671798 -388.99484 0 709200 -388.99484 -388.99484 0.01197208 0.015309316 -0.00050817118 0.021115095 -388.99484 0 709300 -388.99484 -388.99484 -0.00022746362 -0.00024791094 -0.00025142202 -0.00018305791 -388.99484 0 709400 -388.99484 -388.99484 7.2507559e-07 4.7526824e-06 -8.4168102e-07 -1.7357746e-06 -388.99484 0 709500 -388.99484 -388.99484 4.7316326e-09 -1.4164534e-07 1.0020941e-07 5.5630828e-08 -388.99484 0 709529 -388.99484 -388.99484 2.5966672e-08 6.3690543e-08 2.9207576e-08 -1.4998102e-08 -388.99484 0 Loop time of 0.765952 on 1 procs for 797 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988456016 -388.994836913 -388.994836913 Force two-norm initial, final = 0.77507 9.10144e-11 Force max component initial, final = 0.62997 7.7185e-11 Final line search alpha, max atom move = 1 7.7185e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64082 | 0.64082 | 0.64082 | 0.0 | 83.66 Neigh | 0.038201 | 0.038201 | 0.038201 | 0.0 | 4.99 Comm | 0.022749 | 0.022749 | 0.022749 | 0.0 | 2.97 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.10 Other | | 0.06326 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 709529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709529 -388.99979 -388.99979 262.2415 298.80725 62.095272 425.82198 -388.99979 0 709600 -389.0035 -389.0035 -28.443781 -14.020508 -58.396685 -12.91415 -389.0035 0 709700 -389.00359 -389.00359 0.64241883 1.5847858 0.027546181 0.31492454 -389.00359 0 709800 -389.00359 -389.00359 0.21334808 0.19268887 0.10599045 0.34136493 -389.00359 0 709900 -389.00359 -389.00359 -0.46135848 -1.0955898 0.94957652 -1.2380621 -389.00359 0 710000 -389.00359 -389.00359 0.00098900583 0.051497548 -0.017799452 -0.030731079 -389.00359 0 710100 -389.00359 -389.00359 0.0020749105 0.0014416391 -4.8890469e-05 0.004831983 -389.00359 0 710200 -389.00359 -389.00359 -4.6806001e-06 0.000712485 -0.00066441304 -6.2113768e-05 -389.00359 0 710300 -389.00359 -389.00359 -1.180507e-06 -1.1886594e-06 -1.1922896e-06 -1.1605721e-06 -389.00359 0 710345 -389.00359 -389.00359 -1.0155352e-07 -1.0377486e-07 -3.6042645e-08 -1.6484307e-07 -389.00359 0 Loop time of 0.83173 on 1 procs for 816 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 = -388.999786807 -389.003589844 -389.003589844 Force two-norm initial, final = 0.648026 2.43476e-10 Force max component initial, final = 0.516155 1.99815e-10 Final line search alpha, max atom move = 1 1.99815e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70471 | 0.70471 | 0.70471 | 0.0 | 84.73 Neigh | 0.031447 | 0.031447 | 0.031447 | 0.0 | 3.78 Comm | 0.023991 | 0.023991 | 0.023991 | 0.0 | 2.88 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.10 Other | | 0.07061 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 65 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710345 -389.0135 -389.0135 196.28623 239.53618 36.266469 313.05605 -389.0135 0 710400 -389.01524 -389.01524 -6.4697257 -8.7141147 -28.853599 18.158536 -389.01524 0 710500 -389.01536 -389.01536 -3.0759708 -1.0018625 -7.1651297 -1.0609203 -389.01536 0 710600 -389.01537 -389.01537 2.8612823 3.4647175 1.8814683 3.237661 -389.01537 0 710700 -389.01537 -389.01537 0.072383795 0.071831663 0.080303883 0.065015838 -389.01537 0 710800 -389.01537 -389.01537 4.3860716e-06 0.00016835483 -2.8849167e-05 -0.00012634745 -389.01537 0 710900 -389.01537 -389.01537 -2.3835895e-07 -2.2793373e-07 -2.4080286e-07 -2.4634026e-07 -389.01537 0 710978 -389.01537 -389.01537 4.8766567e-10 -2.0874098e-10 -1.6821949e-09 3.3539329e-09 -389.01537 0 Loop time of 0.630949 on 1 procs for 633 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 = -389.013500967 -389.015366445 -389.015366445 Force two-norm initial, final = 0.48861 8.22427e-12 Force max component initial, final = 0.379674 4.06771e-12 Final line search alpha, max atom move = 1 4.06771e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51775 | 0.51775 | 0.51775 | 0.0 | 82.06 Neigh | 0.042187 | 0.042187 | 0.042187 | 0.0 | 6.69 Comm | 0.019061 | 0.019061 | 0.019061 | 0.0 | 3.02 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.09 Other | | 0.05129 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710978 -389.02475 -389.02475 125.23967 166.16908 13.000267 196.54967 -389.02475 0 711000 -389.02533 -389.02533 2.9938472 -6.0200648 8.4517529 6.5498535 -389.02533 0 711100 -389.02543 -389.02543 0.10419341 -1.4488118 2.128857 -0.36746496 -389.02543 0 711200 -389.02544 -389.02544 0.41317267 0.43571877 0.42941561 0.37438363 -389.02544 0 711300 -389.02544 -389.02544 0.47778505 0.47271709 0.42272477 0.53791331 -389.02544 0 711400 -389.02544 -389.02544 0.0090353755 -0.020324901 0.032291296 0.015139731 -389.02544 0 711500 -389.02544 -389.02544 0.00064929648 0.00069707357 0.00052933366 0.00072148222 -389.02544 0 711600 -389.02544 -389.02544 4.9743095e-06 1.5248185e-05 5.7718342e-06 -6.0970904e-06 -389.02544 0 711612 -389.02544 -389.02544 1.6818444e-08 4.3628861e-07 -2.712856e-07 -1.1454768e-07 -389.02544 0 Loop time of 0.631236 on 1 procs for 634 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.024747601 -389.025436192 -389.025436192 Force two-norm initial, final = 0.317537 1.13124e-09 Force max component initial, final = 0.238465 5.29378e-10 Final line search alpha, max atom move = 1 5.29378e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53371 | 0.53371 | 0.53371 | 0.0 | 84.55 Neigh | 0.02511 | 0.02511 | 0.02511 | 0.0 | 3.98 Comm | 0.018213 | 0.018213 | 0.018213 | 0.0 | 2.89 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.10 Other | | 0.05341 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 711612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711612 -389.03067 -389.03067 53.598513 86.419411 -7.7641925 82.140319 -389.03067 0 711700 -389.03078 -389.03078 -4.6120245 -4.9356953 -2.2020989 -6.6982793 -389.03078 0 711800 -389.03078 -389.03078 -0.94079053 -0.68913299 -1.0114364 -1.1218022 -389.03078 0 711900 -389.03079 -389.03079 -0.95686238 -1.0802698 -0.46786926 -1.3224481 -389.03079 0 712000 -389.03079 -389.03079 -0.009023697 0.062317309 -0.090491452 0.0011030523 -389.03079 0 712100 -389.03079 -389.03079 0.00038282422 0.017279821 -0.011243246 -0.0048881018 -389.03079 0 712200 -389.03079 -389.03079 1.5899389e-07 -1.2412328e-05 3.3826062e-06 9.5067034e-06 -389.03079 0 712300 -389.03079 -389.03079 2.719794e-09 -1.2987404e-06 9.4945091e-07 3.574489e-07 -389.03079 0 712400 -389.03079 -389.03079 5.7762687e-09 -6.7708393e-08 5.0273803e-08 3.4763396e-08 -389.03079 0 712427 -389.03079 -389.03079 1.7454946e-08 2.0687047e-08 1.1236643e-08 2.0441148e-08 -389.03079 0 Loop time of 0.805764 on 1 procs for 815 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 = -389.030668788 -389.030786802 -389.030786802 Force two-norm initial, final = 0.146763 4.12204e-11 Force max component initial, final = 0.104872 2.51046e-11 Final line search alpha, max atom move = 1 2.51046e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70092 | 0.70092 | 0.70092 | 0.0 | 86.99 Neigh | 0.011297 | 0.011297 | 0.011297 | 0.0 | 1.40 Comm | 0.022329 | 0.022329 | 0.022329 | 0.0 | 2.77 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.07029 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 712427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712427 -389.03003 -389.03003 -15.945146 6.0267618 -26.902742 -26.959457 -389.03003 0 712500 -389.03004 -389.03004 0.053356667 0.27821637 -2.3532157 2.2350693 -389.03004 0 712600 -389.03004 -389.03004 -0.012817112 -0.11037248 -0.016396637 0.088317778 -389.03004 0 712700 -389.03004 -389.03004 -0.026984213 -0.013642746 -0.020270062 -0.04703983 -389.03004 0 712800 -389.03004 -389.03004 -1.2643265e-05 -5.0970233e-05 -6.5324894e-06 1.9572928e-05 -389.03004 0 712900 -389.03004 -389.03004 -8.8392205e-06 -3.4718381e-06 -1.0980531e-05 -1.2065293e-05 -389.03004 0 713000 -389.03004 -389.03004 -6.915661e-10 1.1707278e-08 2.8066871e-08 -4.1848847e-08 -389.03004 0 713036 -389.03004 -389.03004 5.0121013e-09 5.1958307e-09 5.0377885e-09 4.8026846e-09 -389.03004 0 Loop time of 0.58495 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 = -389.03003023 -389.030044206 -389.030044206 Force two-norm initial, final = 0.0474688 1.10952e-11 Force max component initial, final = 0.032719 6.3055e-12 Final line search alpha, max atom move = 1 6.3055e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51608 | 0.51608 | 0.51608 | 0.0 | 88.23 Neigh | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.26 Comm | 0.015882 | 0.015882 | 0.015882 | 0.0 | 2.72 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.10 Other | | 0.05076 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19407 ave 19407 max 19407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19407 Ave neighs/atom = 167.302 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 : 713036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713036 -389.02308 -389.02308 -84.361368 -73.868421 -45.923482 -133.2922 -389.02308 0 713100 -389.02339 -389.02339 1.1370697 -0.50601382 3.1190841 0.79813867 -389.02339 0 713200 -389.0234 -389.0234 1.3063413 0.81971475 1.9797718 1.1195372 -389.0234 0 713300 -389.0234 -389.0234 -0.002069178 0.0013971679 -0.0014992586 -0.0061054434 -389.0234 0 713400 -389.0234 -389.0234 0.00033311864 8.7768925e-05 0.00011865904 0.00079292795 -389.0234 0 713500 -389.0234 -389.0234 1.5769192e-08 2.1633813e-08 6.5853935e-09 1.9088369e-08 -389.0234 0 713571 -389.0234 -389.0234 1.3457347e-08 1.1094287e-08 -1.3843909e-08 4.3121663e-08 -389.0234 0 Loop time of 0.514198 on 1 procs for 535 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 = -389.02308147 -389.023404671 -389.023404671 Force two-norm initial, final = 0.196853 5.74234e-11 Force max component initial, final = 0.161764 5.23322e-11 Final line search alpha, max atom move = 1 5.23322e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44148 | 0.44148 | 0.44148 | 0.0 | 85.86 Neigh | 0.014802 | 0.014802 | 0.014802 | 0.0 | 2.88 Comm | 0.014428 | 0.014428 | 0.014428 | 0.0 | 2.81 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.10 Other | | 0.04288 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 713571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713571 -389.01154 -389.01154 -152.0037 -151.52904 -65.753769 -238.72829 -389.01154 0 713600 -389.01248 -389.01248 -9.1920248 3.5349237 -25.892562 -5.2184361 -389.01248 0 713700 -389.01263 -389.01263 -2.2929154 -6.7085644 5.7354137 -5.9055954 -389.01263 0 713800 -389.01264 -389.01264 0.04877247 -0.013680382 0.58539187 -0.42539407 -389.01264 0 713900 -389.01264 -389.01264 -0.057049794 -0.055369129 -0.062181633 -0.053598621 -389.01264 0 714000 -389.01264 -389.01264 5.4379899e-05 0.0001330511 0.0003114124 -0.00028132381 -389.01264 0 714100 -389.01264 -389.01264 -6.95422e-07 1.1360125e-05 -5.6642209e-06 -7.7821701e-06 -389.01264 0 714200 -389.01264 -389.01264 -1.1514886e-09 1.3310955e-09 2.4895002e-09 -7.2750616e-09 -389.01264 0 714228 -389.01264 -389.01264 9.6608378e-10 1.2495564e-09 1.5384794e-09 1.1021544e-10 -389.01264 0 Loop time of 0.694122 on 1 procs for 657 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011535532 -389.012637581 -389.012637581 Force two-norm initial, final = 0.358851 5.63964e-12 Force max component initial, final = 0.289677 1.86617e-12 Final line search alpha, max atom move = 1 1.86617e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57806 | 0.57806 | 0.57806 | 0.0 | 83.28 Neigh | 0.036274 | 0.036274 | 0.036274 | 0.0 | 5.23 Comm | 0.020293 | 0.020293 | 0.020293 | 0.0 | 2.92 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.09 Other | | 0.05871 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 714228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714228 -388.99875 -388.99875 -218.36695 -222.81291 -86.689372 -345.59858 -388.99875 0 714300 -389.00121 -389.00121 -18.086358 -24.375128 -12.505801 -17.378146 -389.00121 0 714400 -389.00126 -389.00126 -1.9084298 -2.3027807 -1.869482 -1.5530269 -389.00126 0 714500 -389.00126 -389.00126 -0.089319685 1.3418807 -0.52847516 -1.0813646 -389.00126 0 714600 -389.00126 -389.00126 -0.04898002 -0.080611488 -0.10128867 0.034960095 -389.00126 0 714700 -389.00126 -389.00126 -0.014635073 0.013127815 -0.043387047 -0.013645986 -389.00126 0 714800 -389.00126 -389.00126 -0.00024339719 -0.00021625396 -0.0015292782 0.0010153406 -389.00126 0 714900 -389.00126 -389.00126 -0.00069831593 -0.00076203095 0.00013775598 -0.0014706728 -389.00126 0 714997 -389.00126 -389.00126 -2.9751055e-07 2.8234856e-07 -5.5614975e-07 -6.1873047e-07 -389.00126 0 Loop time of 0.763378 on 1 procs for 769 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 = -388.998751783 -389.001260066 -389.001260066 Force two-norm initial, final = 0.519571 3.35382e-09 Force max component initial, final = 0.419234 1.00094e-09 Final line search alpha, max atom move = 1 1.00094e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65348 | 0.65348 | 0.65348 | 0.0 | 85.60 Neigh | 0.021699 | 0.021699 | 0.021699 | 0.0 | 2.84 Comm | 0.021796 | 0.021796 | 0.021796 | 0.0 | 2.86 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.09 Other | | 0.06555 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 714997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714997 -388.99003 -388.99003 -283.37163 -284.45532 -109.68896 -455.97063 -388.99003 0 715000 -388.99027 -388.99027 274.32451 294.6692 135.7988 392.50552 -388.99027 0 715100 -388.99474 -388.99474 -16.60796 -8.9051149 -17.517247 -23.401517 -388.99474 0 715200 -388.9948 -388.9948 1.3344385 1.3307119 1.3642244 1.3083791 -388.9948 0 715300 -388.9948 -388.9948 -0.027420672 0.16705169 -0.35364376 0.10433005 -388.9948 0 715400 -388.9948 -388.9948 -0.00020337352 0.00081413809 0.0055239257 -0.0069481843 -388.9948 0 715500 -388.9948 -388.9948 -3.0801942e-05 -9.2796671e-05 -0.00057506729 0.00057545813 -388.9948 0 715600 -388.9948 -388.9948 1.6957843e-06 -4.2241978e-07 6.8191388e-06 -1.309366e-06 -388.9948 0 715700 -388.9948 -388.9948 -1.4049796e-09 3.8663214e-09 -3.6088737e-10 -7.7203729e-09 -388.9948 0 715765 -388.9948 -388.9948 -1.1687873e-08 -2.8444301e-09 -2.6833266e-08 -5.3859225e-09 -388.9948 0 Loop time of 0.778174 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990026772 -388.994802841 -388.994802841 Force two-norm initial, final = 0.678556 4.30479e-11 Force max component initial, final = 0.552873 3.25109e-11 Final line search alpha, max atom move = 1 3.25109e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64131 | 0.64131 | 0.64131 | 0.0 | 82.41 Neigh | 0.049746 | 0.049746 | 0.049746 | 0.0 | 6.39 Comm | 0.023272 | 0.023272 | 0.023272 | 0.0 | 2.99 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.10 Other | | 0.06295 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715765 -388.99277 -388.99277 -344.92567 -331.69878 -135.05293 -568.0253 -388.99277 0 715800 -388.99997 -388.99997 -0.83746199 9.3065173 -2.699054 -9.1198493 -388.99997 0 715900 -389.00071 -389.00071 1.9295616 3.5113969 -2.3517808 4.6290686 -389.00071 0 716000 -389.00072 -389.00072 1.2463328 0.13621371 2.5655901 1.0371947 -389.00072 0 716100 -389.00073 -389.00073 0.7743165 0.3249517 0.97563937 1.0223584 -389.00073 0 716200 -389.00074 -389.00074 1.0892723 1.2313312 2.1934394 -0.1569537 -389.00074 0 716300 -389.00074 -389.00074 1.2478649 1.0836972 1.9704803 0.68941718 -389.00074 0 716400 -389.00074 -389.00074 0.8318348 1.1259298 1.1037422 0.26583239 -389.00074 0 716500 -389.00074 -389.00074 -0.0078154678 0.012095706 0.060337916 -0.095880025 -389.00074 0 716600 -389.00074 -389.00074 0.0045709272 -0.071800482 -0.0072868117 0.092800075 -389.00074 0 716700 -389.00074 -389.00074 -0.0003405945 -0.001058972 6.2005318e-05 -2.4816801e-05 -389.00074 0 716800 -389.00074 -389.00074 0.00095901807 0.0016346064 0.00051548012 0.00072696773 -389.00074 0 716900 -389.00074 -389.00074 -7.2783399e-09 -3.7598582e-07 -5.7807757e-07 9.3222837e-07 -389.00074 0 717000 -389.00074 -389.00074 6.5786007e-08 6.8959584e-08 7.7906424e-08 5.0492014e-08 -389.00074 0 717008 -389.00074 -389.00074 -1.2706819e-09 3.8637683e-09 3.0228511e-10 -7.978099e-09 -389.00074 0 Loop time of 1.21836 on 1 procs for 1243 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 = -388.992767377 -389.000742477 -389.000742477 Force two-norm initial, final = 0.831413 1.81153e-11 Force max component initial, final = 0.688297 9.66739e-12 Final line search alpha, max atom move = 1 9.66739e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0472 | 1.0472 | 1.0472 | 0.0 | 85.95 Neigh | 0.032637 | 0.032637 | 0.032637 | 0.0 | 2.68 Comm | 0.034578 | 0.034578 | 0.034578 | 0.0 | 2.84 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.10 Other | | 0.1025 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717008 -389.01561 -389.01561 -393.91166 -355.16803 -159.21594 -667.351 -389.01561 0 717100 -389.02672 -389.02672 -1.2725572 -8.558762 15.817581 -11.07649 -389.02672 0 717200 -389.02693 -389.02693 -0.065832172 0.29530338 -0.25251704 -0.24028285 -389.02693 0 717300 -389.02693 -389.02693 -0.44815966 0.066278724 -0.55215078 -0.85860693 -389.02693 0 717400 -389.02693 -389.02693 -0.54995156 -0.99481463 -0.3498456 -0.30519446 -389.02693 0 717500 -389.02693 -389.02693 0.0049149814 0.0062774516 -0.0050891667 0.013556659 -389.02693 0 717600 -389.02693 -389.02693 0.00019210598 -0.0010075225 0.0044030181 -0.0028191777 -389.02693 0 717700 -389.02693 -389.02693 4.4542443e-06 7.9581511e-05 -2.5793378e-05 -4.04254e-05 -389.02693 0 717800 -389.02693 -389.02693 -1.3293451e-07 -1.3037783e-07 -1.1945137e-07 -1.4897433e-07 -389.02693 0 717818 -389.02693 -389.02693 -1.5273869e-07 -1.1001879e-07 -1.8888883e-07 -1.5930847e-07 -389.02693 0 Loop time of 0.806871 on 1 procs for 810 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 = -389.015614853 -389.026928411 -389.026928411 Force two-norm initial, final = 0.957646 3.30251e-10 Force max component initial, final = 0.807959 2.28425e-10 Final line search alpha, max atom move = 1 2.28425e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66909 | 0.66909 | 0.66909 | 0.0 | 82.92 Neigh | 0.047718 | 0.047718 | 0.047718 | 0.0 | 5.91 Comm | 0.023941 | 0.023941 | 0.023941 | 0.0 | 2.97 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.09 Other | | 0.0652 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 717818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717818 -389.06477 -389.06477 -417.90446 -344.87002 -176.30987 -732.53348 -389.06477 0 717900 -389.07641 -389.07641 -40.043033 -65.762572 -25.032385 -29.33414 -389.07641 0 718000 -389.07742 -389.07742 -28.091731 -23.666883 -49.564549 -11.04376 -389.07742 0 718100 -389.07783 -389.07783 -0.82959132 -0.9486454 -0.35224242 -1.1878861 -389.07783 0 718200 -389.07786 -389.07786 0.61946856 2.5396916 -1.2688908 0.58760492 -389.07786 0 718300 -389.07786 -389.07786 -0.051531848 -0.053772442 -0.1379865 0.037163397 -389.07786 0 718400 -389.07786 -389.07786 -0.060584035 -0.13425318 0.034566081 -0.082065005 -389.07786 0 718500 -389.07786 -389.07786 -0.18330409 -0.13611695 -0.16617374 -0.24762158 -389.07786 0 718600 -389.07786 -389.07786 0.0021292925 0.010318909 0.017271491 -0.021202522 -389.07786 0 718700 -389.07786 -389.07786 -0.0088316379 0.0021310535 -0.0087155965 -0.019910371 -389.07786 0 718800 -389.07786 -389.07786 -0.00059426004 0.0069944673 -0.0017472971 -0.0070299504 -389.07786 0 718900 -389.07786 -389.07786 -0.00010272217 1.6048157e-05 -0.00024864032 -7.5574359e-05 -389.07786 0 719000 -389.07786 -389.07786 -4.041902e-06 -2.590571e-06 -5.7207681e-06 -3.8143668e-06 -389.07786 0 719039 -389.07786 -389.07786 -4.3553879e-09 2.5338763e-09 -6.8060329e-09 -8.7940071e-09 -389.07786 0 Loop time of 1.28528 on 1 procs for 1221 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 = -389.064765041 -389.077864047 -389.077864047 Force two-norm initial, final = 1.02854 1.90947e-11 Force max component initial, final = 0.885965 1.06368e-11 Final line search alpha, max atom move = 1 1.06368e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0457 | 1.0457 | 1.0457 | 0.0 | 81.36 Neigh | 0.095092 | 0.095092 | 0.095092 | 0.0 | 7.40 Comm | 0.03926 | 0.03926 | 0.03926 | 0.0 | 3.05 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.09 Other | | 0.1037 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 208 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719039 -389.13906 -389.13906 -408.99187 -300.77962 -180.55779 -745.63821 -389.13906 0 719100 -389.15069 -389.15069 17.344055 17.971658 16.532063 17.528442 -389.15069 0 719200 -389.15134 -389.15134 1.2590462 1.6807811 0.37062426 1.7257334 -389.15134 0 719300 -389.15136 -389.15136 -5.6120345 -9.0730471 -3.1255779 -4.6374786 -389.15136 0 719400 -389.15136 -389.15136 -2.1707086 -2.7274204 -2.2323395 -1.5523659 -389.15136 0 719500 -389.15136 -389.15136 -0.095231822 -0.14518907 0.048866434 -0.18937283 -389.15136 0 719600 -389.15136 -389.15136 -0.34196919 -0.020382165 -0.72440847 -0.28111694 -389.15136 0 719700 -389.15136 -389.15136 -0.42657734 -0.41619297 -0.51684171 -0.34669733 -389.15136 0 719785 -389.15136 -389.15136 0.090741319 0.076461607 0.097015414 0.098746935 -389.15136 0 Loop time of 0.788696 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.139057433 -389.151364105 -389.151364105 Force two-norm initial, final = 1.02411 0.000215994 Force max component initial, final = 0.900852 0.000119319 Final line search alpha, max atom move = 1 0.000119319 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6457 | 0.6457 | 0.6457 | 0.0 | 81.87 Neigh | 0.054522 | 0.054522 | 0.054522 | 0.0 | 6.91 Comm | 0.023807 | 0.023807 | 0.023807 | 0.0 | 3.02 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.09 Other | | 0.06381 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 129 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719785 -389.22934 -389.22934 -371.15221 -237.43804 -170.20416 -705.81443 -389.22934 0 719800 -389.23625 -389.23625 155.70324 365.39678 282.36067 -180.64773 -389.23625 0 719900 -389.23897 -389.23897 13.234248 11.879233 14.760443 13.063068 -389.23897 0 720000 -389.23905 -389.23905 -1.7671446 0.11978815 -1.4857551 -3.9354667 -389.23905 0 720100 -389.23906 -389.23906 -0.94882658 -1.2927812 -0.55092045 -1.0027781 -389.23906 0 720200 -389.23906 -389.23906 -0.0051478501 0.27682205 -0.60776591 0.31550031 -389.23906 0 720300 -389.23906 -389.23906 -0.0022625599 -2.6659961e-05 -0.0010397724 -0.0057212473 -389.23906 0 720400 -389.23906 -389.23906 -8.1377708e-06 3.7653759e-05 -6.2380188e-05 3.1311622e-07 -389.23906 0 720500 -389.23906 -389.23906 5.0391054e-07 -1.118849e-05 -8.0864021e-06 2.0786624e-05 -389.23906 0 720600 -389.23906 -389.23906 -5.3688514e-08 -7.2972589e-08 -4.8370685e-08 -3.9722269e-08 -389.23906 0 720659 -389.23906 -389.23906 3.9852499e-08 4.1626864e-08 3.2776047e-08 4.5154587e-08 -389.23906 0 Loop time of 0.900284 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22934455 -389.239062663 -389.239062663 Force two-norm initial, final = 0.950011 8.40911e-11 Force max component initial, final = 0.851912 5.45115e-11 Final line search alpha, max atom move = 1 5.45115e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7311 | 0.7311 | 0.7311 | 0.0 | 81.21 Neigh | 0.06974 | 0.06974 | 0.06974 | 0.0 | 7.75 Comm | 0.027033 | 0.027033 | 0.027033 | 0.0 | 3.00 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.09 Other | | 0.0714 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 160 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720659 -389.3232 -389.3232 -316.91152 -174.64806 -148.4762 -627.61031 -389.3232 0 720700 -389.3294 -389.3294 17.394256 42.086039 92.574656 -82.477928 -389.3294 0 720800 -389.32992 -389.32992 1.2672459 -0.54105223 1.6459397 2.6968502 -389.32992 0 720900 -389.32993 -389.32993 0.013761795 0.085208943 -0.078965093 0.035041533 -389.32993 0 721000 -389.32993 -389.32993 0.46687595 0.59854402 0.4292699 0.37281392 -389.32993 0 721100 -389.32993 -389.32993 -0.0037684647 -0.026843821 0.049608472 -0.034070046 -389.32993 0 721200 -389.32993 -389.32993 1.2810064e-05 7.0856143e-05 1.5907845e-05 -4.8333797e-05 -389.32993 0 721300 -389.32993 -389.32993 -1.3568198e-06 -9.8190775e-07 -2.8601599e-06 -2.283918e-07 -389.32993 0 721400 -389.32993 -389.32993 6.5605504e-09 -1.7925824e-07 1.4908061e-07 4.9859282e-08 -389.32993 0 721500 -389.32993 -389.32993 5.2516536e-10 -1.3694855e-09 6.3459732e-09 -3.4009916e-09 -389.32993 0 721513 -389.32993 -389.32993 -1.4581506e-08 -1.2301184e-08 -1.1384841e-08 -2.0058492e-08 -389.32993 0 Loop time of 0.858826 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 = -389.32320106 -389.329926498 -389.329926498 Force two-norm initial, final = 0.830706 3.31637e-11 Force max component initial, final = 0.756921 2.41964e-11 Final line search alpha, max atom move = 1 2.41964e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72513 | 0.72513 | 0.72513 | 0.0 | 84.43 Neigh | 0.036923 | 0.036923 | 0.036923 | 0.0 | 4.30 Comm | 0.024601 | 0.024601 | 0.024601 | 0.0 | 2.86 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.10 Other | | 0.07114 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 721513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721513 -389.40941 -389.40941 -258.17452 -126.6965 -119.77075 -528.05629 -389.40941 0 721600 -389.41348 -389.41348 15.08073 17.549588 12.738642 14.95396 -389.41348 0 721700 -389.41358 -389.41358 -0.027784607 0.19693231 -0.24129523 -0.038990903 -389.41358 0 721800 -389.41358 -389.41358 -0.0559716 0.0042377462 -0.065034648 -0.1071179 -389.41358 0 721900 -389.41358 -389.41358 0.092554832 0.097094504 0.093838063 0.086731928 -389.41358 0 722000 -389.41358 -389.41358 0.1090386 0.10634474 0.11543113 0.10533992 -389.41358 0 722100 -389.41358 -389.41358 0.0042795999 0.0064131213 0.0041381943 0.0022874839 -389.41358 0 722200 -389.41358 -389.41358 0.0021376418 0.0032595763 0.0041928549 -0.0010395057 -389.41358 0 722300 -389.41358 -389.41358 -3.4319917e-07 -7.3334786e-07 -1.6096521e-07 -1.3528445e-07 -389.41358 0 722400 -389.41358 -389.41358 1.3369622e-08 1.3541703e-08 1.4530141e-08 1.2037021e-08 -389.41358 0 722424 -389.41358 -389.41358 -1.3078149e-08 4.3930154e-09 -4.7922918e-09 -3.883517e-08 -389.41358 0 Loop time of 0.925794 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409409162 -389.413577099 -389.413577099 Force two-norm initial, final = 0.690238 4.87745e-11 Force max component initial, final = 0.63647 4.68178e-11 Final line search alpha, max atom move = 1 4.68178e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77251 | 0.77251 | 0.77251 | 0.0 | 83.44 Neigh | 0.04809 | 0.04809 | 0.04809 | 0.0 | 5.19 Comm | 0.027118 | 0.027118 | 0.027118 | 0.0 | 2.93 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.09 Other | | 0.07703 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 113 Dangerous builds = 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 : 722424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722424 -389.47982 -389.47982 -202.17549 -99.238695 -88.288627 -418.99914 -389.47982 0 722500 -389.48206 -389.48206 -7.1110314 5.266601 -17.009623 -9.5900721 -389.48206 0 722600 -389.4821 -389.4821 -0.10789481 0.012258688 -0.15209609 -0.18384702 -389.4821 0 722700 -389.4821 -389.4821 0.11261559 0.17286212 -0.042789379 0.20777404 -389.4821 0 722800 -389.48211 -389.48211 -0.31780894 -0.80944536 -0.14195318 -0.0020282915 -389.48211 0 722900 -389.48211 -389.48211 -0.0099658053 -0.016043129 -0.016726779 0.0028724923 -389.48211 0 723000 -389.48211 -389.48211 0.0024381528 -0.0039087186 -0.0026934646 0.013916642 -389.48211 0 723100 -389.48211 -389.48211 0.034815697 0.024883256 0.0056942014 0.073869635 -389.48211 0 723200 -389.48211 -389.48211 1.9065146e-05 0.00029932282 -0.00018246817 -5.9659216e-05 -389.48211 0 723300 -389.48211 -389.48211 -6.0543416e-08 5.9709424e-06 -7.0221492e-06 8.6957655e-07 -389.48211 0 723400 -389.48211 -389.48211 5.2508329e-10 -2.1264273e-08 -1.9638235e-08 4.2477758e-08 -389.48211 0 723419 -389.48211 -389.48211 -1.4376791e-08 -1.3313868e-08 -1.701389e-08 -1.2802617e-08 -389.48211 0 Loop time of 0.961412 on 1 procs for 995 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 = -389.479817192 -389.482105091 -389.482105091 Force two-norm initial, final = 0.543849 3.49598e-11 Force max component initial, final = 0.504798 2.04905e-11 Final line search alpha, max atom move = 1 2.04905e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82475 | 0.82475 | 0.82475 | 0.0 | 85.79 Neigh | 0.028615 | 0.028615 | 0.028615 | 0.0 | 2.98 Comm | 0.026897 | 0.026897 | 0.026897 | 0.0 | 2.80 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.10 Other | | 0.08005 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 723419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723419 -389.52947 -389.52947 -147.70279 -83.508567 -56.774413 -302.82539 -389.52947 0 723500 -389.53048 -389.53048 1.3483834 1.8678454 1.5599089 0.61739588 -389.53048 0 723600 -389.5305 -389.5305 -0.12536199 0.2032955 -0.52325235 -0.056129117 -389.5305 0 723700 -389.5305 -389.5305 -0.11467755 -0.082936435 -0.19631701 -0.064779221 -389.5305 0 723800 -389.5305 -389.5305 0.054083668 0.067813278 0.037796898 0.056640828 -389.5305 0 723900 -389.5305 -389.5305 -0.058563506 -0.073964724 -0.059589113 -0.042136679 -389.5305 0 724000 -389.5305 -389.5305 0.0017911211 -0.0071887437 -0.00620642 0.018768527 -389.5305 0 724100 -389.5305 -389.5305 0.0017454166 0.0019044202 0.0017253522 0.0016064774 -389.5305 0 724131 -389.5305 -389.5305 -1.4351002e-05 7.0249275e-05 -0.00024196853 0.00012866625 -389.5305 0 Loop time of 0.71605 on 1 procs for 712 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 = -389.529467028 -389.530501035 -389.530501035 Force two-norm initial, final = 0.393178 1.25934e-06 Force max component initial, final = 0.364718 3.29714e-07 Final line search alpha, max atom move = 1 3.29714e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60758 | 0.60758 | 0.60758 | 0.0 | 84.85 Neigh | 0.027411 | 0.027411 | 0.027411 | 0.0 | 3.83 Comm | 0.020569 | 0.020569 | 0.020569 | 0.0 | 2.87 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.10 Other | | 0.05966 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 68 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 : 724131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724131 -389.5562 -389.5562 -91.36702 -64.599438 -27.025317 -182.4763 -389.5562 0 724200 -389.5565 -389.5565 0.42657243 1.0122044 -0.14782373 0.41533661 -389.5565 0 724300 -389.55651 -389.55651 0.23128221 0.1755333 0.14573064 0.37258271 -389.55651 0 724400 -389.55651 -389.55651 0.0093084039 0.017674322 -0.0073143454 0.017565235 -389.55651 0 724500 -389.55651 -389.55651 -1.982952e-05 -0.0073718634 0.0094633862 -0.0021510114 -389.55651 0 724600 -389.55651 -389.55651 -4.4723666e-07 -3.0593366e-06 -1.26564e-05 1.4374026e-05 -389.55651 0 724700 -389.55651 -389.55651 1.8523104e-08 2.116788e-08 1.5390311e-08 1.9011121e-08 -389.55651 0 724714 -389.55651 -389.55651 2.0004145e-09 8.6388263e-09 -1.9226899e-09 -7.1489285e-10 -389.55651 0 Loop time of 0.58493 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.556199707 -389.556510763 -389.556510763 Force two-norm initial, final = 0.239145 1.39334e-11 Force max component initial, final = 0.219723 1.04007e-11 Final line search alpha, max atom move = 1 1.04007e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50006 | 0.50006 | 0.50006 | 0.0 | 85.49 Neigh | 0.018424 | 0.018424 | 0.018424 | 0.0 | 3.15 Comm | 0.01654 | 0.01654 | 0.01654 | 0.0 | 2.83 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.10 Other | | 0.04921 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 724714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724714 -389.56036 -389.56036 -32.12672 -34.078798 -0.47083317 -61.830527 -389.56036 0 724800 -389.56038 -389.56038 0.1006448 0.30259988 -0.039308547 0.038643069 -389.56038 0 724900 -389.56038 -389.56038 0.16634157 -0.036174341 0.57387759 -0.038678525 -389.56038 0 725000 -389.56038 -389.56038 0.035765434 0.10135942 -0.0056725163 0.011609394 -389.56038 0 725100 -389.56038 -389.56038 -0.0001153382 -0.0023742332 0.0037995575 -0.001771339 -389.56038 0 725195 -389.56038 -389.56038 1.2536382e-06 9.4392236e-07 5.6894386e-06 -2.8724464e-06 -389.56038 0 Loop time of 0.455086 on 1 procs for 481 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 = -389.560361284 -389.560383368 -389.560383368 Force two-norm initial, final = 0.0853369 7.92922e-09 Force max component initial, final = 0.0744417 6.84933e-09 Final line search alpha, max atom move = 1 6.84933e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39896 | 0.39896 | 0.39896 | 0.0 | 87.67 Neigh | 0.0047801 | 0.0047801 | 0.0047801 | 0.0 | 1.05 Comm | 0.012414 | 0.012414 | 0.012414 | 0.0 | 2.73 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.10 Other | | 0.03841 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 725195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725195 -389.54446 -389.54446 24.865389 2.160941 20.640862 51.794365 -389.54446 0 725200 -389.54451 -389.54451 -28.814606 -40.021976 -25.16316 -21.258682 -389.54451 0 725300 -389.54453 -389.54453 0.53015884 0.51910178 0.68922091 0.38215382 -389.54453 0 725400 -389.54453 -389.54453 0.096908327 0.17199775 0.23028541 -0.11155818 -389.54453 0 725500 -389.54453 -389.54453 0.012510007 0.0016757054 0.026336895 0.0095174201 -389.54453 0 725600 -389.54453 -389.54453 -0.0066570322 -0.0019987492 -0.0029673302 -0.015005017 -389.54453 0 725700 -389.54453 -389.54453 1.6763716e-07 2.8641159e-07 -8.4255816e-07 1.0590581e-06 -389.54453 0 725800 -389.54453 -389.54453 -1.8265652e-08 -2.6533408e-08 -5.383813e-09 -2.2879736e-08 -389.54453 0 725832 -389.54453 -389.54453 -2.5057286e-08 -1.0587283e-08 -1.9757422e-08 -4.4827154e-08 -389.54453 0 Loop time of 0.622344 on 1 procs for 637 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.544462677 -389.544531133 -389.544531133 Force two-norm initial, final = 0.0725831 6.22329e-11 Force max component initial, final = 0.0623558 5.39667e-11 Final line search alpha, max atom move = 1 5.39667e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54142 | 0.54142 | 0.54142 | 0.0 | 87.00 Neigh | 0.0093379 | 0.0093379 | 0.0093379 | 0.0 | 1.50 Comm | 0.016994 | 0.016994 | 0.016994 | 0.0 | 2.73 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.11 Other | | 0.0538 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 725832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725832 -389.51274 -389.51274 75.194624 38.2784 34.52487 152.7806 -389.51274 0 725900 -389.51307 -389.51307 0.78752388 1.1675389 0.67915818 0.5158746 -389.51307 0 726000 -389.51307 -389.51307 0.48783144 0.3856332 0.48436128 0.59349983 -389.51307 0 726100 -389.51307 -389.51307 0.02882513 0.0098782399 -0.026626355 0.10322351 -389.51307 0 726200 -389.51307 -389.51307 0.0034110992 -0.0019978171 0.0065850139 0.0056461008 -389.51307 0 726300 -389.51307 -389.51307 2.6014687e-05 -0.00013747307 0.00025137727 -3.5860137e-05 -389.51307 0 726400 -389.51307 -389.51307 6.7790823e-06 6.4685141e-06 6.8302119e-06 7.038521e-06 -389.51307 0 726500 -389.51307 -389.51307 -2.3253021e-08 -4.8517285e-08 -3.8156107e-08 1.6914329e-08 -389.51307 0 726566 -389.51307 -389.51307 -3.7323045e-09 -6.8489804e-09 -4.1100919e-09 -2.3784114e-10 -389.51307 0 Loop time of 0.689996 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 = -389.512735152 -389.513071917 -389.513071917 Force two-norm initial, final = 0.201251 1.43578e-11 Force max component initial, final = 0.183941 8.24692e-12 Final line search alpha, max atom move = 1 8.24692e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60259 | 0.60259 | 0.60259 | 0.0 | 87.33 Neigh | 0.0093331 | 0.0093331 | 0.0093331 | 0.0 | 1.35 Comm | 0.018981 | 0.018981 | 0.018981 | 0.0 | 2.75 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.10 Other | | 0.05828 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 23 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 : 726566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726566 -389.47049 -389.47049 116.00273 70.201402 41.169268 236.63752 -389.47049 0 726600 -389.47111 -389.47111 -49.877362 -55.499561 -65.166283 -28.966243 -389.47111 0 726700 -389.47119 -389.47119 5.103666 2.7097538 1.9747243 10.62652 -389.47119 0 726800 -389.47119 -389.47119 1.3189077 3.4319287 1.8014839 -1.2766895 -389.47119 0 726900 -389.4712 -389.4712 1.075073 2.0208878 2.412171 -1.2078398 -389.4712 0 727000 -389.4712 -389.4712 0.055497656 -0.053706299 0.015874297 0.20432497 -389.4712 0 727100 -389.4712 -389.4712 0.26823763 0.27237335 0.36972423 0.16261529 -389.4712 0 727200 -389.4712 -389.4712 0.013268274 0.027400683 -0.0037733134 0.016177452 -389.4712 0 727300 -389.4712 -389.4712 -0.018478048 -0.0078144095 -0.092979866 0.045360132 -389.4712 0 727336 -389.4712 -389.4712 0.0019928183 0.040898854 -0.01024213 -0.02467827 -389.4712 0 Loop time of 0.783459 on 1 procs for 770 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 = -389.47048759 -389.47119786 -389.47119786 Force two-norm initial, final = 0.309734 5.9284e-05 Force max component initial, final = 0.284932 4.92543e-05 Final line search alpha, max atom move = 1 4.92543e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65764 | 0.65764 | 0.65764 | 0.0 | 83.94 Neigh | 0.037104 | 0.037104 | 0.037104 | 0.0 | 4.74 Comm | 0.022773 | 0.022773 | 0.022773 | 0.0 | 2.91 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.10 Other | | 0.065 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727336 -389.4234 -389.4234 145.97015 95.715815 42.569155 299.62549 -389.4234 0 727400 -389.42441 -389.42441 -19.961501 -19.702518 -16.723138 -23.458848 -389.42441 0 727500 -389.42448 -389.42448 0.49330569 0.18359521 0.90679913 0.38952275 -389.42448 0 727600 -389.42448 -389.42448 0.086419088 0.076763186 0.089471943 0.093022136 -389.42448 0 727700 -389.42448 -389.42448 -0.024211394 -0.028492894 -0.030124769 -0.01401652 -389.42448 0 727800 -389.42448 -389.42448 0.000135879 -0.0033053924 0.0029469743 0.00076605515 -389.42448 0 727900 -389.42448 -389.42448 -0.00017595873 -0.00017556918 -0.0002247574 -0.00012754961 -389.42448 0 728000 -389.42448 -389.42448 1.1832224e-05 2.3245347e-05 -1.9822422e-06 1.4233567e-05 -389.42448 0 728085 -389.42448 -389.42448 1.1083427e-09 -4.7899171e-07 7.5351136e-07 -2.7119462e-07 -389.42448 0 Loop time of 0.733462 on 1 procs for 749 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 = -389.423403626 -389.424476865 -389.424476865 Force two-norm initial, final = 0.391129 1.13282e-09 Force max component initial, final = 0.360839 9.07794e-10 Final line search alpha, max atom move = 1 9.07794e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62023 | 0.62023 | 0.62023 | 0.0 | 84.56 Neigh | 0.030808 | 0.030808 | 0.030808 | 0.0 | 4.20 Comm | 0.021034 | 0.021034 | 0.021034 | 0.0 | 2.87 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.09 Other | | 0.0606 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 728085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728085 -389.37688 -389.37688 164.8915 113.10462 40.894749 340.67513 -389.37688 0 728100 -389.37778 -389.37778 -59.383622 -77.91093 -64.447423 -35.792512 -389.37778 0 728200 -389.3782 -389.3782 1.1317409 0.9448049 1.5460188 0.9043989 -389.3782 0 728300 -389.3782 -389.3782 1.0288213 0.83048269 1.385002 0.87097916 -389.3782 0 728400 -389.3782 -389.3782 0.14599891 -0.090157049 0.35607642 0.17207735 -389.3782 0 728500 -389.3782 -389.3782 -0.20747137 -0.061525227 -0.45111284 -0.10977603 -389.3782 0 728600 -389.3782 -389.3782 -0.0082911539 -0.0054125926 -0.013438708 -0.0060221607 -389.3782 0 728700 -389.3782 -389.3782 -0.00185261 0.0015862735 -0.004487816 -0.0026562874 -389.3782 0 728800 -389.3782 -389.3782 -4.0826106e-05 0.0002375152 -0.00037149208 1.1498557e-05 -389.3782 0 728900 -389.3782 -389.3782 3.0096568e-05 6.7435309e-05 -5.4173178e-06 2.8271713e-05 -389.3782 0 728965 -389.3782 -389.3782 3.8028904e-07 3.4890517e-07 4.5892897e-07 3.3303298e-07 -389.3782 0 Loop time of 0.874828 on 1 procs for 880 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 = -389.376875941 -389.37820229 -389.37820229 Force two-norm initial, final = 0.443644 8.04966e-10 Force max component initial, final = 0.410369 5.5307e-10 Final line search alpha, max atom move = 1 5.5307e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75276 | 0.75276 | 0.75276 | 0.0 | 86.05 Neigh | 0.020461 | 0.020461 | 0.020461 | 0.0 | 2.34 Comm | 0.024814 | 0.024814 | 0.024814 | 0.0 | 2.84 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.09 Other | | 0.07578 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 728965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728965 -389.33543 -389.33543 171.75453 119.77438 37.675702 357.81352 -389.33543 0 729000 -389.33666 -389.33666 -2.0442872 -5.0633905 4.8152262 -5.8846972 -389.33666 0 729100 -389.33681 -389.33681 -6.8952235 -27.789251 1.3838947 5.719686 -389.33681 0 729200 -389.33682 -389.33682 0.76282143 1.299527 1.6623156 -0.67337833 -389.33682 0 729300 -389.33682 -389.33682 0.47414918 0.15399297 1.0783922 0.19006234 -389.33682 0 729400 -389.33682 -389.33682 -0.090319154 -0.17633659 -0.10061111 0.0059902346 -389.33682 0 729500 -389.33682 -389.33682 -5.3194303e-05 4.7407945e-05 -0.00025200558 4.5014726e-05 -389.33682 0 729600 -389.33682 -389.33682 -1.2759664e-06 1.0001493e-06 -6.4371359e-07 -4.1843348e-06 -389.33682 0 729700 -389.33682 -389.33682 -1.5467938e-06 -2.1954068e-06 -5.5159599e-07 -1.8933787e-06 -389.33682 0 729800 -389.33682 -389.33682 4.0833023e-11 2.3911473e-09 -1.883796e-09 -3.8485222e-10 -389.33682 0 729815 -389.33682 -389.33682 -1.2165809e-09 -1.1989164e-09 -2.3034425e-09 -1.4738375e-10 -389.33682 0 Loop time of 0.842618 on 1 procs for 850 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 = -389.335431997 -389.33682142 -389.33682142 Force two-norm initial, final = 0.464188 4.24582e-12 Force max component initial, final = 0.431131 2.77685e-12 Final line search alpha, max atom move = 1 2.77685e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70001 | 0.70001 | 0.70001 | 0.0 | 83.08 Neigh | 0.048559 | 0.048559 | 0.048559 | 0.0 | 5.76 Comm | 0.024796 | 0.024796 | 0.024796 | 0.0 | 2.94 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.10 Other | | 0.06829 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 108 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 : 729815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729815 -389.30226 -389.30226 164.92313 112.19857 33.685364 348.88546 -389.30226 0 729900 -389.30343 -389.30343 -2.1743592 -4.1154274 1.531212 -3.9388621 -389.30343 0 730000 -389.30347 -389.30347 -2.2199713 -3.552622 -2.6021023 -0.50518959 -389.30347 0 730100 -389.30347 -389.30347 -1.8212375 -1.7815701 -0.64937102 -3.0327714 -389.30347 0 730200 -389.30348 -389.30348 -1.2038755 -1.3910285 -0.5437762 -1.6768217 -389.30348 0 730300 -389.30348 -389.30348 -0.25074737 -0.21139431 -0.29696646 -0.24388133 -389.30348 0 730400 -389.30348 -389.30348 -6.1904994e-05 9.2403003e-05 -0.00015532806 -0.00012278993 -389.30348 0 730500 -389.30348 -389.30348 -5.1805108e-05 -6.0343495e-05 -4.549342e-05 -4.9578409e-05 -389.30348 0 730600 -389.30348 -389.30348 1.2586164e-08 4.4375143e-08 -2.010834e-08 1.3491688e-08 -389.30348 0 730690 -389.30348 -389.30348 6.5347969e-09 5.344294e-09 7.4038945e-09 6.8562021e-09 -389.30348 0 Loop time of 0.876351 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302258625 -389.303482375 -389.303482375 Force two-norm initial, final = 0.449143 1.70748e-11 Force max component initial, final = 0.420498 8.92816e-12 Final line search alpha, max atom move = 1 8.92816e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74514 | 0.74514 | 0.74514 | 0.0 | 85.03 Neigh | 0.03085 | 0.03085 | 0.03085 | 0.0 | 3.52 Comm | 0.025159 | 0.025159 | 0.025159 | 0.0 | 2.87 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.10 Other | | 0.07421 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 730690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730690 -389.27898 -389.27898 144.01108 88.198022 29.315029 314.5202 -389.27898 0 730700 -389.27952 -389.27952 -148.74251 -166.83245 -92.719221 -186.67587 -389.27952 0 730800 -389.27984 -389.27984 1.7450401 -4.0903132 5.8606197 3.4648137 -389.27984 0 730900 -389.27986 -389.27986 1.1392151 0.33177024 2.7674352 0.31843993 -389.27986 0 731000 -389.27986 -389.27986 0.11646604 0.22645233 -0.016747205 0.13969301 -389.27986 0 731100 -389.27986 -389.27986 -0.016997228 -0.02406345 -0.026892343 -3.5888799e-05 -389.27986 0 731200 -389.27986 -389.27986 -6.8340607e-06 3.7069129e-05 8.3363174e-05 -0.00014093449 -389.27986 0 731294 -389.27986 -389.27986 -4.5236682e-09 7.9712826e-08 -1.7556778e-07 8.2283951e-08 -389.27986 0 Loop time of 0.631235 on 1 procs for 604 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 = -389.27898006 -389.279860691 -389.279860691 Force two-norm initial, final = 0.399016 4.11295e-10 Force max component initial, final = 0.379189 2.11761e-10 Final line search alpha, max atom move = 1 2.11761e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51749 | 0.51749 | 0.51749 | 0.0 | 81.98 Neigh | 0.042519 | 0.042519 | 0.042519 | 0.0 | 6.74 Comm | 0.018846 | 0.018846 | 0.018846 | 0.0 | 2.99 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.09 Other | | 0.05169 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731294 -389.26592 -389.26592 114.09921 52.826905 26.790408 262.68031 -389.26592 0 731300 -389.26617 -389.26617 -85.186422 -129.31031 -104.49061 -21.758348 -389.26617 0 731400 -389.26643 -389.26643 1.4380116 3.4996693 5.8603071 -5.0459416 -389.26643 0 731500 -389.26643 -389.26643 -0.45647177 -0.6833454 -0.63045837 -0.055611539 -389.26643 0 731600 -389.26643 -389.26643 -0.067204534 -0.28974633 0.017541193 0.070591541 -389.26643 0 731700 -389.26643 -389.26643 -0.0018985827 -0.033034989 0.017031197 0.010308044 -389.26643 0 731800 -389.26643 -389.26643 -1.6913859e-05 -4.7151663e-05 0.00013405404 -0.00013764395 -389.26643 0 731900 -389.26643 -389.26643 -1.2897108e-05 -9.8051137e-06 -1.5060668e-05 -1.3825543e-05 -389.26643 0 732000 -389.26643 -389.26643 5.8628944e-09 4.4088435e-09 6.1643375e-09 7.0155021e-09 -389.26643 0 732066 -389.26643 -389.26643 -2.1630914e-09 -5.1041262e-09 1.3736894e-09 -2.7588374e-09 -389.26643 0 Loop time of 0.762578 on 1 procs for 772 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26592339 -389.266430375 -389.266430375 Force two-norm initial, final = 0.326591 1.04406e-11 Force max component initial, final = 0.316773 6.15638e-12 Final line search alpha, max atom move = 1 6.15638e-12 Iterations, force evaluations = 772 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65065 | 0.65065 | 0.65065 | 0.0 | 85.32 Neigh | 0.023713 | 0.023713 | 0.023713 | 0.0 | 3.11 Comm | 0.021742 | 0.021742 | 0.021742 | 0.0 | 2.85 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.10 Other | | 0.06556 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 732066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732066 -389.26272 -389.26272 79.55191 11.973749 26.797192 199.88479 -389.26272 0 732100 -389.26291 -389.26291 4.0748923 9.7191612 3.2143652 -0.70884929 -389.26291 0 732200 -389.26294 -389.26294 2.8461713 -1.0484773 7.6145876 1.9724035 -389.26294 0 732300 -389.26294 -389.26294 1.1693793 2.4204639 -0.040454567 1.1281284 -389.26294 0 732400 -389.26295 -389.26295 0.82808983 0.26586807 0.35233337 1.8660681 -389.26295 0 732500 -389.26295 -389.26295 -0.39351909 -0.42649852 -0.35031281 -0.40374594 -389.26295 0 732600 -389.26295 -389.26295 0.042054915 0.05733764 0.031201434 0.037625672 -389.26295 0 732700 -389.26295 -389.26295 -0.00034516843 -0.00043477612 1.5686198e-05 -0.00061641537 -389.26295 0 732800 -389.26295 -389.26295 7.0028659e-06 0.000110939 -4.2745207e-05 -4.7185196e-05 -389.26295 0 732900 -389.26295 -389.26295 8.9274018e-09 2.1055714e-08 -2.254281e-07 2.3115459e-07 -389.26295 0 732948 -389.26295 -389.26295 6.521344e-09 9.7693267e-09 6.770459e-09 3.0242465e-09 -389.26295 0 Loop time of 0.887188 on 1 procs for 882 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 = -389.262715908 -389.262945906 -389.262945906 Force two-norm initial, final = 0.24475 2.21961e-11 Force max component initial, final = 0.241095 1.17856e-11 Final line search alpha, max atom move = 1 1.17856e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75406 | 0.75406 | 0.75406 | 0.0 | 84.99 Neigh | 0.030305 | 0.030305 | 0.030305 | 0.0 | 3.42 Comm | 0.02539 | 0.02539 | 0.02539 | 0.0 | 2.86 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.10 Other | | 0.07636 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 732948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732948 -389.26863 -389.26863 43.512967 -29.53055 28.063516 132.00593 -389.26863 0 733000 -389.26874 -389.26874 -0.25727686 -6.5066168 -1.7790607 7.5138469 -389.26874 0 733100 -389.26874 -389.26874 -1.0597325 0.024075093 -3.4443505 0.24107785 -389.26874 0 733200 -389.26874 -389.26874 -0.78115918 -2.5735942 -0.21485187 0.44496858 -389.26874 0 733300 -389.26875 -389.26875 -0.18519405 -0.74711822 0.80354581 -0.61200972 -389.26875 0 733400 -389.26875 -389.26875 0.24083376 0.06637303 0.79282018 -0.13669193 -389.26875 0 733500 -389.26875 -389.26875 0.10671527 0.11683179 -0.022419259 0.22573326 -389.26875 0 733600 -389.26875 -389.26875 0.055388399 0.096992812 0.020152972 0.049019412 -389.26875 0 733700 -389.26875 -389.26875 7.936854e-05 -0.00072327734 0.0014849437 -0.0005235607 -389.26875 0 733800 -389.26875 -389.26875 9.3783672e-07 2.1065328e-05 -2.2921301e-05 4.6694834e-06 -389.26875 0 733900 -389.26875 -389.26875 -6.3738442e-08 -7.3632106e-08 -6.3745948e-08 -5.3837271e-08 -389.26875 0 733957 -389.26875 -389.26875 9.4856414e-09 4.4637575e-08 -4.6147135e-09 -1.1565937e-08 -389.26875 0 Loop time of 0.953419 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268630516 -389.268745718 -389.268745718 Force two-norm initial, final = 0.169301 6.03931e-11 Force max component initial, final = 0.159243 5.38563e-11 Final line search alpha, max atom move = 1 5.38563e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82886 | 0.82886 | 0.82886 | 0.0 | 86.94 Neigh | 0.014714 | 0.014714 | 0.014714 | 0.0 | 1.54 Comm | 0.026757 | 0.026757 | 0.026757 | 0.0 | 2.81 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.10 Other | | 0.08196 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733957 -389.28266 -389.28266 10.109412 -65.274721 30.358279 65.244679 -389.28266 0 734000 -389.28281 -389.28281 -1.9479441 -1.4772463 -2.5379115 -1.8286745 -389.28281 0 734100 -389.28281 -389.28281 0.0199961 -0.026059969 0.010648867 0.075399402 -389.28281 0 734200 -389.28281 -389.28281 -8.1366505e-05 -0.0003824426 -0.00026364169 0.00040198477 -389.28281 0 734300 -389.28281 -389.28281 3.1873408e-06 -8.7945507e-06 1.0348556e-05 8.0080168e-06 -389.28281 0 734312 -389.28281 -389.28281 6.0674113e-08 2.0440064e-06 -5.9475243e-06 4.0855402e-06 -389.28281 0 Loop time of 0.343067 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.282658733 -389.282810044 -389.282810044 Force two-norm initial, final = 0.125447 2.24047e-08 Force max component initial, final = 0.0787483 7.17479e-09 Final line search alpha, max atom move = 0.5 3.58739e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29862 | 0.29862 | 0.29862 | 0.0 | 87.05 Neigh | 0.0046291 | 0.0046291 | 0.0046291 | 0.0 | 1.35 Comm | 0.0094564 | 0.0094564 | 0.0094564 | 0.0 | 2.76 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.10 Other | | 0.02993 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 734312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734312 -389.30336 -389.30336 -18.237762 -91.762176 32.529864 4.5190267 -389.30336 0 734400 -389.30363 -389.30363 -0.14570038 0.31756262 -0.20123846 -0.55342529 -389.30363 0 734500 -389.30363 -389.30363 -0.029050528 -0.059036331 -0.017191045 -0.010924207 -389.30363 0 734600 -389.30363 -389.30363 -0.002205833 -0.015330737 0.0055234683 0.0031897699 -389.30363 0 734700 -389.30363 -389.30363 -0.00019569806 -0.00023625688 -0.00023923722 -0.00011160008 -389.30363 0 734800 -389.30363 -389.30363 1.2024798e-08 1.3828235e-06 -6.830426e-07 -6.6370653e-07 -389.30363 0 734879 -389.30363 -389.30363 5.0640811e-09 4.9954116e-09 7.3593381e-09 2.8374936e-09 -389.30363 0 Loop time of 0.547702 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303364516 -389.303631316 -389.303631316 Force two-norm initial, final = 0.130761 1.23854e-11 Force max component initial, final = 0.110703 8.87709e-12 Final line search alpha, max atom move = 1 8.87709e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47668 | 0.47668 | 0.47668 | 0.0 | 87.03 Neigh | 0.0061951 | 0.0061951 | 0.0061951 | 0.0 | 1.13 Comm | 0.015442 | 0.015442 | 0.015442 | 0.0 | 2.82 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.10 Other | | 0.04877 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 734879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734879 -389.32867 -389.32867 -40.208946 -107.6721 33.628755 -46.583497 -389.32867 0 734900 -389.32903 -389.32903 -8.2612371 -7.4565083 -8.3128427 -9.0143602 -389.32903 0 735000 -389.32904 -389.32904 1.0048378 1.8078397 -0.70555398 1.9122278 -389.32904 0 735100 -389.32904 -389.32904 0.91684878 0.51979617 0.45712995 1.7736202 -389.32904 0 735200 -389.32904 -389.32904 0.41235773 -0.28005412 0.72052841 0.79659889 -389.32904 0 735300 -389.32904 -389.32904 0.00072459421 -0.013382267 0.011732244 0.0038238061 -389.32904 0 735400 -389.32904 -389.32904 0.00075034323 0.00073779476 0.0008285517 0.00068468324 -389.32904 0 735500 -389.32904 -389.32904 -2.088425e-08 2.0633401e-08 1.9440506e-08 -1.0272666e-07 -389.32904 0 735600 -389.32904 -389.32904 9.4984125e-09 1.0703041e-08 1.9802213e-08 -2.0100158e-09 -389.32904 0 735649 -389.32904 -389.32904 5.2135007e-09 2.3412013e-08 -3.2030315e-09 -4.5684799e-09 -389.32904 0 Loop time of 0.736792 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328666475 -389.329041521 -389.329041521 Force two-norm initial, final = 0.160585 2.92697e-11 Force max component initial, final = 0.12989 2.82452e-11 Final line search alpha, max atom move = 1 2.82452e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64741 | 0.64741 | 0.64741 | 0.0 | 87.87 Neigh | 0.0032649 | 0.0032649 | 0.0032649 | 0.0 | 0.44 Comm | 0.020136 | 0.020136 | 0.020136 | 0.0 | 2.73 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.10 Other | | 0.06508 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735649 -389.35569 -389.35569 -53.874147 -111.51571 33.494317 -83.601042 -389.35569 0 735700 -389.35609 -389.35609 -1.7750564 3.0544077 -4.0022504 -4.3773265 -389.35609 0 735800 -389.3561 -389.3561 1.7062115 -2.5221273 3.4489261 4.1918358 -389.3561 0 735900 -389.3561 -389.3561 1.076399 2.2818726 0.12609368 0.82123063 -389.3561 0 736000 -389.3561 -389.3561 0.61312659 1.0611563 0.34925761 0.42896589 -389.3561 0 736100 -389.3561 -389.3561 0.0012712154 0.06530822 -0.062435045 0.00094047149 -389.3561 0 736200 -389.3561 -389.3561 -0.096400355 -0.1248344 -0.058590309 -0.10577635 -389.3561 0 736300 -389.3561 -389.3561 0.032342809 0.0056901149 0.038594513 0.052743798 -389.3561 0 736400 -389.3561 -389.3561 -0.010072445 -0.003641018 -0.0071552524 -0.019421065 -389.3561 0 736500 -389.3561 -389.3561 -1.024599e-07 3.5281248e-07 -7.1118717e-07 5.0994983e-08 -389.3561 0 736600 -389.3561 -389.3561 1.5326606e-09 5.5313765e-09 -9.3959191e-09 8.4625244e-09 -389.3561 0 736640 -389.3561 -389.3561 7.8193211e-10 7.0179487e-10 1.3222161e-09 3.2178542e-10 -389.3561 0 Loop time of 0.961706 on 1 procs for 991 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 = -389.355693497 -389.35610276 -389.35610276 Force two-norm initial, final = 0.184358 3.01515e-12 Force max component initial, final = 0.134515 1.59455e-12 Final line search alpha, max atom move = 1 1.59455e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83032 | 0.83032 | 0.83032 | 0.0 | 86.34 Neigh | 0.018909 | 0.018909 | 0.018909 | 0.0 | 1.97 Comm | 0.026874 | 0.026874 | 0.026874 | 0.0 | 2.79 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.10 Other | | 0.08444 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 736640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736640 -389.38086 -389.38086 -57.063284 -101.9792 32.617682 -101.82833 -389.38086 0 736700 -389.3812 -389.3812 -1.772989 -1.3092988 0.09565158 -4.1053198 -389.3812 0 736800 -389.38121 -389.38121 0.20493066 0.22615721 0.21630804 0.17232674 -389.38121 0 736900 -389.38121 -389.38121 0.0021712429 -0.0017192153 0.0043787509 0.0038541931 -389.38121 0 737000 -389.38121 -389.38121 -1.3464334e-05 0.00044603067 7.475313e-05 -0.0005611768 -389.38121 0 737100 -389.38121 -389.38121 -1.231294e-07 -2.4872222e-06 1.6517538e-06 4.6608016e-07 -389.38121 0 737200 -389.38121 -389.38121 1.3820862e-08 1.3797898e-08 1.8140081e-08 9.5246092e-09 -389.38121 0 737223 -389.38121 -389.38121 -2.2084876e-09 3.06201e-09 -9.850488e-09 1.6301525e-10 -389.38121 0 Loop time of 0.57086 on 1 procs for 583 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 = -389.380862456 -389.381205749 -389.381205749 Force two-norm initial, final = 0.186808 1.58122e-11 Force max component initial, final = 0.122999 1.18782e-11 Final line search alpha, max atom move = 1 1.18782e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49501 | 0.49501 | 0.49501 | 0.0 | 86.71 Neigh | 0.0090017 | 0.0090017 | 0.0090017 | 0.0 | 1.58 Comm | 0.01599 | 0.01599 | 0.01599 | 0.0 | 2.80 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.10 Other | | 0.05016 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 737223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737223 -389.40013 -389.40013 -49.686449 -81.581058 33.012713 -100.491 -389.40013 0 737300 -389.40033 -389.40033 -0.77877886 0.66489715 -1.4329057 -1.568328 -389.40033 0 737400 -389.40034 -389.40034 -0.018632847 -0.057699649 0.13703939 -0.13523828 -389.40034 0 737500 -389.40034 -389.40034 -0.11787505 -0.073525229 -0.13953366 -0.14056626 -389.40034 0 737600 -389.40034 -389.40034 0.00013239597 0.00078874604 -0.00084252554 0.00045096742 -389.40034 0 737700 -389.40034 -389.40034 -0.00011801799 -1.8813619e-05 -0.00018704694 -0.00014819341 -389.40034 0 737800 -389.40034 -389.40034 -1.9594405e-05 6.9169549e-06 -2.5517831e-05 -4.0182338e-05 -389.40034 0 737900 -389.40034 -389.40034 -6.8361423e-06 -2.7662923e-06 -8.089909e-06 -9.6522257e-06 -389.40034 0 737996 -389.40034 -389.40034 9.9657434e-09 1.7541925e-08 6.8084434e-09 5.5468619e-09 -389.40034 0 Loop time of 0.71819 on 1 procs for 773 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 = -389.400131539 -389.400337886 -389.400337886 Force two-norm initial, final = 0.16607 2.82671e-11 Force max component initial, final = 0.121191 2.11552e-11 Final line search alpha, max atom move = 1 2.11552e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62207 | 0.62207 | 0.62207 | 0.0 | 86.62 Neigh | 0.012784 | 0.012784 | 0.012784 | 0.0 | 1.78 Comm | 0.020313 | 0.020313 | 0.020313 | 0.0 | 2.83 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.10 Other | | 0.06218 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 737996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737996 -389.4094 -389.4094 -31.95009 -54.251695 37.845529 -79.444103 -389.4094 0 738000 -389.40942 -389.40942 -61.253198 -44.679203 -76.213799 -62.866591 -389.40942 0 738100 -389.40947 -389.40947 1.2641478 2.3239241 1.9362328 -0.46771362 -389.40947 0 738200 -389.40947 -389.40947 1.3112458 -0.19175421 1.3844981 2.7409936 -389.40947 0 738300 -389.40947 -389.40947 0.71302535 0.58393867 1.6840965 -0.12895917 -389.40947 0 738400 -389.40947 -389.40947 -0.37037873 -0.22260016 -0.65173378 -0.23680224 -389.40947 0 738500 -389.40947 -389.40947 -0.12697744 0.12895878 -0.33664689 -0.17324423 -389.40947 0 738600 -389.40947 -389.40947 -0.04695643 0.075638475 -0.12583293 -0.090674835 -389.40947 0 738700 -389.40947 -389.40947 0.017494068 0.030026015 0.010785846 0.011670344 -389.40947 0 738800 -389.40947 -389.40947 -0.0021971108 -0.0025115679 -0.0017396478 -0.0023401168 -389.40947 0 738900 -389.40947 -389.40947 -1.0196393e-07 -8.5712323e-08 -2.2002112e-07 -1.58357e-10 -389.40947 0 739000 -389.40947 -389.40947 1.0072814e-08 1.5401193e-08 2.1095969e-09 1.2707653e-08 -389.40947 0 739040 -389.40947 -389.40947 -3.3700064e-09 -4.4754745e-09 -5.329526e-09 -3.0501864e-10 -389.40947 0 Loop time of 0.98446 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40940461 -389.409471653 -389.409471653 Force two-norm initial, final = 0.125941 1.16943e-11 Force max component initial, final = 0.0958003 6.42585e-12 Final line search alpha, max atom move = 1 6.42585e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85707 | 0.85707 | 0.85707 | 0.0 | 87.06 Neigh | 0.011983 | 0.011983 | 0.011983 | 0.0 | 1.22 Comm | 0.027558 | 0.027558 | 0.027558 | 0.0 | 2.80 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.10 Other | | 0.08667 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 739040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739040 -389.40506 -389.40506 -5.9242849 -26.83311 48.20729 -39.147035 -389.40506 0 739100 -389.40508 -389.40508 -0.032742134 -0.56599888 0.013945277 0.4538272 -389.40508 0 739200 -389.40508 -389.40508 0.052824989 -0.046361186 0.064942394 0.13989376 -389.40508 0 739300 -389.40508 -389.40508 -0.01302475 -0.015711695 -0.012430299 -0.010932255 -389.40508 0 739400 -389.40508 -389.40508 -3.297831e-05 -0.0047108373 0.0038974168 0.00071448559 -389.40508 0 739500 -389.40508 -389.40508 -1.1984628e-06 -1.3252048e-06 -1.4623754e-06 -8.0780818e-07 -389.40508 0 739600 -389.40508 -389.40508 1.1082281e-08 1.4175741e-08 1.5520308e-08 3.5507951e-09 -389.40508 0 739700 -389.40508 -389.40508 1.0157687e-09 7.9093859e-09 -1.812267e-09 -3.0498129e-09 -389.40508 0 739758 -389.40508 -389.40508 -9.3483039e-09 -9.4300539e-09 -9.219624e-09 -9.395234e-09 -389.40508 0 Loop time of 0.648882 on 1 procs for 718 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 = -389.405055504 -389.405076176 -389.405076176 Force two-norm initial, final = 0.082822 1.99748e-11 Force max component initial, final = 0.0581291 1.13712e-11 Final line search alpha, max atom move = 1 1.13712e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57127 | 0.57127 | 0.57127 | 0.0 | 88.04 Neigh | 0.002234 | 0.002234 | 0.002234 | 0.0 | 0.34 Comm | 0.017852 | 0.017852 | 0.017852 | 0.0 | 2.75 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.10 Other | | 0.05672 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 739758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739758 -389.38451 -389.38451 24.954611 -6.4750034 63.275515 18.063322 -389.38451 0 739800 -389.38469 -389.38469 -1.8560377 -2.2342468 -2.863991 -0.46987539 -389.38469 0 739900 -389.38469 -389.38469 -0.40423135 -0.38569876 -0.21875957 -0.60823572 -389.38469 0 740000 -389.38469 -389.38469 -0.2226653 -0.33784904 -0.25702784 -0.073119012 -389.38469 0 740100 -389.38469 -389.38469 -0.12046369 -0.097323825 -0.048568963 -0.21549828 -389.38469 0 740200 -389.38469 -389.38469 -1.6167963e-05 -0.0016432357 -0.0016387323 0.0032334641 -389.38469 0 740300 -389.38469 -389.38469 -9.4891545e-06 -9.6241107e-06 -8.2397033e-06 -1.060365e-05 -389.38469 0 740400 -389.38469 -389.38469 -2.5712961e-07 1.4661566e-07 -6.5247425e-07 -2.6553026e-07 -389.38469 0 740500 -389.38469 -389.38469 3.1566159e-09 -8.6318298e-09 2.6700408e-08 -8.5987307e-09 -389.38469 0 740600 -389.38469 -389.38469 6.5481945e-09 9.9209216e-09 1.1032991e-08 -1.3093293e-09 -389.38469 0 740653 -389.38469 -389.38469 1.607153e-09 2.829432e-09 2.4488752e-09 -4.5684832e-10 -389.38469 0 Loop time of 0.831202 on 1 procs for 895 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 = -389.384511651 -389.384687555 -389.384687555 Force two-norm initial, final = 0.0926655 4.66934e-12 Force max component initial, final = 0.0762978 3.4121e-12 Final line search alpha, max atom move = 1 3.4121e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73326 | 0.73326 | 0.73326 | 0.0 | 88.22 Neigh | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.09 Comm | 0.022744 | 0.022744 | 0.022744 | 0.0 | 2.74 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.10 Other | | 0.07339 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 740653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740653 -389.34685 -389.34685 61.545938 10.290771 81.987354 92.359689 -389.34685 0 740700 -389.34749 -389.34749 0.54835657 -0.35374188 1.2793745 0.71943712 -389.34749 0 740800 -389.3475 -389.3475 0.05069686 -0.095686575 -0.23551438 0.48329154 -389.3475 0 740900 -389.3475 -389.3475 0.021792996 0.016229833 0.028356034 0.020793121 -389.3475 0 741000 -389.3475 -389.3475 3.5058145e-06 -6.317183e-05 0.0001002838 -2.6594523e-05 -389.3475 0 741078 -389.3475 -389.3475 5.5306988e-08 -5.8910265e-08 6.3434325e-08 1.613969e-07 -389.3475 0 Loop time of 0.409381 on 1 procs for 425 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346848858 -389.347500642 -389.347500642 Force two-norm initial, final = 0.171594 2.57389e-10 Force max component initial, final = 0.111373 1.94627e-10 Final line search alpha, max atom move = 1 1.94627e-10 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34727 | 0.34727 | 0.34727 | 0.0 | 84.83 Neigh | 0.014374 | 0.014374 | 0.014374 | 0.0 | 3.51 Comm | 0.011994 | 0.011994 | 0.011994 | 0.0 | 2.93 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.09 Other | | 0.03528 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 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 = 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 : 741078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741078 -389.29329 -389.29329 107.79889 36.595328 102.66979 184.13156 -389.29329 0 741100 -389.29474 -389.29474 0.91260804 9.5140391 -6.0999548 -0.67626016 -389.29474 0 741200 -389.29488 -389.29488 -0.78701261 -0.74355123 -1.6644348 0.046948209 -389.29488 0 741300 -389.29488 -389.29488 -0.018424169 0.10616914 -0.34092853 0.17948688 -389.29488 0 741400 -389.29488 -389.29488 -0.072999609 -0.12078238 -0.068400599 -0.029815845 -389.29488 0 741500 -389.29488 -389.29488 0.008987826 -0.10702433 0.048801805 0.085186004 -389.29488 0 741600 -389.29488 -389.29488 0.00028562453 0.00018426595 0.00032908014 0.0003435275 -389.29488 0 741700 -389.29488 -389.29488 5.0161382e-05 3.8081785e-05 9.8694375e-05 1.3707986e-05 -389.29488 0 741800 -389.29488 -389.29488 -1.4417844e-07 -3.781516e-07 8.0886035e-08 -1.3526976e-07 -389.29488 0 741900 -389.29488 -389.29488 2.3218963e-09 2.1868433e-09 3.5082744e-09 1.2705712e-09 -389.29488 0 741911 -389.29488 -389.29488 -1.3699788e-09 -1.343143e-09 -1.9356063e-09 -8.3118702e-10 -389.29488 0 Loop time of 0.791209 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 = -389.293290206 -389.294879809 -389.294879809 Force two-norm initial, final = 0.286061 5.73472e-12 Force max component initial, final = 0.222065 2.33459e-12 Final line search alpha, max atom move = 1 2.33459e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68638 | 0.68638 | 0.68638 | 0.0 | 86.75 Neigh | 0.0131 | 0.0131 | 0.0131 | 0.0 | 1.66 Comm | 0.022168 | 0.022168 | 0.022168 | 0.0 | 2.80 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.09 Other | | 0.06863 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 741911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741911 -389.22768 -389.22768 163.45358 79.667272 122.93607 287.7574 -389.22768 0 742000 -389.23074 -389.23074 0.042746627 2.6399626 2.6138638 -5.1255865 -389.23074 0 742100 -389.23078 -389.23078 -1.0058317 -0.89627557 -0.82520985 -1.2960097 -389.23078 0 742200 -389.23078 -389.23078 -1.4111926 -1.691446 -1.5496044 -0.99252742 -389.23078 0 742300 -389.23079 -389.23079 0.28260039 0.48040251 0.29158814 0.07581051 -389.23079 0 742400 -389.23079 -389.23079 0.20821084 0.028384748 0.64810832 -0.05186055 -389.23079 0 742500 -389.23079 -389.23079 0.2219315 0.27061787 0.28581802 0.1093586 -389.23079 0 742600 -389.23079 -389.23079 0.16185035 0.15322649 0.44521565 -0.11289109 -389.23079 0 742700 -389.23079 -389.23079 -0.01188347 0.057626479 -0.01453252 -0.078744369 -389.23079 0 742800 -389.23079 -389.23079 -1.8916669e-05 -0.00037401939 2.879648e-05 0.00028847291 -389.23079 0 742900 -389.23079 -389.23079 -6.1609173e-08 6.7310132e-07 -1.3940018e-07 -7.1852866e-07 -389.23079 0 743000 -389.23079 -389.23079 2.9756088e-09 -5.1685531e-08 1.1188325e-08 4.9424033e-08 -389.23079 0 743100 -389.23079 -389.23079 6.2167383e-09 5.9874871e-09 6.4763717e-09 6.1863561e-09 -389.23079 0 743133 -389.23079 -389.23079 6.0942068e-09 6.4883256e-09 7.2140662e-09 4.5802287e-09 -389.23079 0 Loop time of 1.16703 on 1 procs for 1222 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 = -389.227682636 -389.230787631 -389.230787631 Force two-norm initial, final = 0.421843 1.29668e-11 Force max component initial, final = 0.347118 8.70414e-12 Final line search alpha, max atom move = 1 8.70414e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 85.94 Neigh | 0.028551 | 0.028551 | 0.028551 | 0.0 | 2.45 Comm | 0.033992 | 0.033992 | 0.033992 | 0.0 | 2.91 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.10 Other | | 0.1001 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 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 : 743133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743133 -389.15669 -389.15669 223.05718 135.76975 139.62417 393.77763 -389.15669 0 743200 -389.16175 -389.16175 -8.5225538 -22.404469 -30.602087 27.438894 -389.16175 0 743300 -389.16188 -389.16188 3.2520559 5.2071661 2.1116083 2.4373931 -389.16188 0 743400 -389.16188 -389.16188 -0.015606893 -0.16242102 -0.14244683 0.25804717 -389.16188 0 743500 -389.16188 -389.16188 0.0052390342 0.0054898837 0.0052938912 0.0049333276 -389.16188 0 743600 -389.16188 -389.16188 -1.1721027e-07 -4.3135569e-07 1.6942416e-07 -8.9699283e-08 -389.16188 0 743700 -389.16188 -389.16188 -8.8568883e-09 2.1345313e-09 1.511147e-09 -3.0216343e-08 -389.16188 0 743730 -389.16188 -389.16188 2.2900286e-08 2.4214717e-08 2.1647165e-08 2.2838977e-08 -389.16188 0 Loop time of 0.605851 on 1 procs for 597 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.156692804 -389.161877942 -389.161877942 Force two-norm initial, final = 0.565174 4.8994e-11 Force max component initial, final = 0.47518 2.92397e-11 Final line search alpha, max atom move = 1 2.92397e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50225 | 0.50225 | 0.50225 | 0.0 | 82.90 Neigh | 0.033063 | 0.033063 | 0.033063 | 0.0 | 5.46 Comm | 0.018549 | 0.018549 | 0.018549 | 0.0 | 3.06 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.09 Other | | 0.05132 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 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 : 743730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743730 -389.0892 -389.0892 279.80646 199.8128 149.27471 490.33187 -389.0892 0 743800 -389.09657 -389.09657 5.663389 7.3886685 9.6027027 -0.0012040367 -389.09657 0 743900 -389.09675 -389.09675 0.51296774 3.3669134 -1.7717724 -0.056237738 -389.09675 0 744000 -389.09675 -389.09675 0.0047690656 -0.18549046 0.20452416 -0.0047265048 -389.09675 0 744100 -389.09676 -389.09676 -0.46966233 -0.18869332 -0.17471777 -1.0455759 -389.09676 0 744200 -389.09676 -389.09676 -0.0029782271 -0.0016862763 -0.0018926954 -0.0053557096 -389.09676 0 744300 -389.09676 -389.09676 3.2547002e-06 -2.965428e-05 4.8111276e-06 3.4607253e-05 -389.09676 0 744400 -389.09676 -389.09676 -1.0898871e-06 -7.3201733e-06 1.5783201e-05 -1.1732689e-05 -389.09676 0 744500 -389.09676 -389.09676 -5.3532798e-08 -1.7264463e-07 9.8014263e-08 -8.5968028e-08 -389.09676 0 744524 -389.09676 -389.09676 -2.4415481e-09 -3.8898997e-09 -1.5208517e-09 -1.9138929e-09 -389.09676 0 Loop time of 0.792177 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.089198865 -389.096755303 -389.096755303 Force two-norm initial, final = 0.699899 9.00942e-12 Force max component initial, final = 0.592001 4.70015e-12 Final line search alpha, max atom move = 1 4.70015e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65435 | 0.65435 | 0.65435 | 0.0 | 82.60 Neigh | 0.049063 | 0.049063 | 0.049063 | 0.0 | 6.19 Comm | 0.023555 | 0.023555 | 0.023555 | 0.0 | 2.97 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.09 Other | | 0.06433 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 115 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 : 744524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744524 -389.03458 -389.03458 325.06505 263.5338 148.8115 562.84986 -389.03458 0 744600 -389.04383 -389.04383 36.230494 17.931873 53.790985 36.968622 -389.04383 0 744700 -389.04411 -389.04411 4.8354233 4.0397663 4.6186699 5.8478336 -389.04411 0 744800 -389.04411 -389.04411 -0.088161555 0.38450564 -0.52313931 -0.125851 -389.04411 0 744900 -389.04411 -389.04411 0.13690765 0.26991167 0.11629285 0.02451841 -389.04411 0 745000 -389.04411 -389.04411 0.01956554 0.086570284 -0.024689209 -0.003184454 -389.04411 0 745100 -389.04411 -389.04411 0.0034504312 0.0024809365 0.0030885157 0.0047818414 -389.04411 0 745200 -389.04411 -389.04411 1.450107e-06 1.1272619e-06 6.1494755e-08 3.1615645e-06 -389.04411 0 745245 -389.04411 -389.04411 3.6640873e-06 3.6919872e-06 3.6765355e-06 3.6237392e-06 -389.04411 0 Loop time of 0.74096 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.034583902 -389.04411416 -389.04411416 Force two-norm initial, final = 0.806037 8.81078e-09 Force max component initial, final = 0.680025 4.46435e-09 Final line search alpha, max atom move = 1 4.46435e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6083 | 0.6083 | 0.6083 | 0.0 | 82.10 Neigh | 0.048517 | 0.048517 | 0.048517 | 0.0 | 6.55 Comm | 0.022141 | 0.022141 | 0.022141 | 0.0 | 2.99 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.06122 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 745245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745245 -389.03367 -389.03367 114.93113 36.051689 99.913165 208.82853 -389.03367 0 745300 -389.03444 -389.03444 6.2292737 3.2342597 7.4367085 8.0168528 -389.03444 0 745400 -389.0345 -389.0345 1.7163191 2.1808108 1.6011721 1.3669745 -389.0345 0 745500 -389.03451 -389.03451 1.5236968 1.2523546 1.2715935 2.0471422 -389.03451 0 745600 -389.03451 -389.03451 -0.013110513 -0.68194002 0.63162746 0.010981025 -389.03451 0 745700 -389.03451 -389.03451 -0.41277783 -0.61886227 -0.91893147 0.29946024 -389.03451 0 745800 -389.03451 -389.03451 -0.53001924 -0.69049187 -0.70593328 -0.19363259 -389.03451 0 745900 -389.03451 -389.03451 -0.18048905 -0.29433307 0.13287895 -0.38001302 -389.03451 0 746000 -389.03451 -389.03451 -0.022305726 0.070445737 -0.068573469 -0.068789447 -389.03451 0 746100 -389.03451 -389.03451 -0.0020301185 0.0068398384 -0.010908278 -0.0020219163 -389.03451 0 746200 -389.03451 -389.03451 -0.00073359129 -0.0010620107 -0.00041477712 -0.00072398602 -389.03451 0 746300 -389.03451 -389.03451 -5.592673e-08 2.7504523e-06 -2.726779e-06 -1.914535e-07 -389.03451 0 746400 -389.03451 -389.03451 -4.1001538e-08 -1.4164794e-08 -3.8890812e-08 -6.9949009e-08 -389.03451 0 746468 -389.03451 -389.03451 6.2790221e-09 4.2511845e-09 9.3138517e-09 5.2720302e-09 -389.03451 0 Loop time of 1.18255 on 1 procs for 1223 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.033666579 -389.034508986 -389.034508986 Force two-norm initial, final = 0.289135 1.66665e-11 Force max component initial, final = 0.252514 1.12646e-11 Final line search alpha, max atom move = 1 1.12646e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0209 | 1.0209 | 1.0209 | 0.0 | 86.33 Neigh | 0.026015 | 0.026015 | 0.026015 | 0.0 | 2.20 Comm | 0.033104 | 0.033104 | 0.033104 | 0.0 | 2.80 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.10 Other | | 0.1011 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 746468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746468 -388.99445 -388.99445 363.18629 326.6811 148.02828 614.84949 -388.99445 0 746500 -389.00377 -389.00377 -41.996884 -46.078935 -38.663142 -41.248576 -389.00377 0 746600 -389.00493 -389.00493 9.0501347 5.912049 2.1975941 19.040761 -389.00493 0 746700 -389.00504 -389.00504 -0.97513446 -3.4658089 1.7203165 -1.179911 -389.00504 0 746800 -389.00504 -389.00504 -0.55110673 -0.34427974 -0.78669856 -0.52234188 -389.00504 0 746900 -389.00504 -389.00504 0.0031961067 -0.032673859 0.065579263 -0.023317084 -389.00504 0 747000 -389.00504 -389.00504 0.0055325875 0.0058060677 0.0086788195 0.0021128753 -389.00504 0 747100 -389.00504 -389.00504 -9.5721382e-05 0.001627286 -0.0028146571 0.00090020699 -389.00504 0 747200 -389.00504 -389.00504 0.00029718345 0.00029671173 0.00030516808 0.00028967054 -389.00504 0 747300 -389.00504 -389.00504 5.5230686e-09 1.2674358e-08 -3.3819227e-11 3.9286673e-09 -389.00504 0 747366 -389.00504 -389.00504 -3.476532e-09 -4.1121369e-09 -3.8817607e-09 -2.4356983e-09 -389.00504 0 Loop time of 0.897409 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994448664 -389.005039357 -389.005039357 Force two-norm initial, final = 0.890778 8.66898e-12 Force max component initial, final = 0.743677 4.97777e-12 Final line search alpha, max atom move = 1 4.97777e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74989 | 0.74989 | 0.74989 | 0.0 | 83.56 Neigh | 0.045472 | 0.045472 | 0.045472 | 0.0 | 5.07 Comm | 0.02628 | 0.02628 | 0.02628 | 0.0 | 2.93 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.09 Other | | 0.07482 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 107 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747366 -388.98625 -388.98625 353.45296 347.90188 123.50553 588.95148 -388.98625 0 747400 -388.9941 -388.9941 -96.619779 -32.437821 -230.65463 -26.766885 -388.9941 0 747500 -388.99503 -388.99503 -0.084113042 -1.7907856 6.093957 -4.5555105 -388.99503 0 747600 -388.99507 -388.99507 -3.3578992 -6.4211527 -3.8038752 0.15133024 -388.99507 0 747700 -388.99507 -388.99507 -0.92080006 -1.3711925 0.29028606 -1.6814938 -388.99507 0 747800 -388.99507 -388.99507 -0.0023756474 -0.11142439 -0.087289949 0.1915874 -388.99507 0 747900 -388.99507 -388.99507 0.0017833524 -0.015695998 0.035387114 -0.014341058 -388.99507 0 748000 -388.99507 -388.99507 0.00023202041 -0.004034437 0.0023201307 0.0024103675 -388.99507 0 748100 -388.99507 -388.99507 3.8661837e-05 0.00015411714 0.00015187363 -0.00019000525 -388.99507 0 748143 -388.99507 -388.99507 -1.9437065e-07 -3.0554394e-07 -3.0368351e-07 2.6115506e-08 -388.99507 0 Loop time of 0.766186 on 1 procs for 777 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 = -388.986251265 -388.995068839 -388.995068839 Force two-norm initial, final = 0.86531 6.75373e-10 Force max component initial, final = 0.713009 3.70145e-10 Final line search alpha, max atom move = 1 3.70145e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63388 | 0.63388 | 0.63388 | 0.0 | 82.73 Neigh | 0.046747 | 0.046747 | 0.046747 | 0.0 | 6.10 Comm | 0.022825 | 0.022825 | 0.022825 | 0.0 | 2.98 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.09 Other | | 0.06191 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 109 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 : 748143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748143 -388.99353 -388.99353 316.01181 336.04643 94.089576 517.89943 -388.99353 0 748200 -388.99923 -388.99923 2.0617059 5.1493007 -10.619366 11.655183 -388.99923 0 748300 -388.99956 -388.99956 1.7887719 1.4220709 1.029743 2.9145017 -388.99956 0 748400 -388.99957 -388.99957 0.79577438 -0.85560946 3.722392 -0.47945943 -388.99957 0 748500 -388.99957 -388.99957 0.042124511 0.034333233 -0.013670466 0.10571077 -388.99957 0 748600 -388.99957 -388.99957 0.00096668606 0.00051325331 7.7863485e-05 0.0023089414 -388.99957 0 748700 -388.99957 -388.99957 -0.00060774942 -0.00086462169 0.00089725126 -0.0018558778 -388.99957 0 748800 -388.99957 -388.99957 3.4890675e-06 3.3499597e-06 2.5942555e-06 4.5229874e-06 -388.99957 0 748900 -388.99957 -388.99957 5.483883e-08 1.0366985e-07 3.2600935e-08 2.8245704e-08 -388.99957 0 748943 -388.99957 -388.99957 -1.060487e-08 -3.1063956e-08 2.2560897e-08 -2.3311553e-08 -388.99957 0 Loop time of 0.835685 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 = -388.993531194 -388.999565673 -388.999565673 Force two-norm initial, final = 0.774355 6.12088e-11 Force max component initial, final = 0.62752 3.76566e-11 Final line search alpha, max atom move = 1 3.76566e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68955 | 0.68955 | 0.68955 | 0.0 | 82.51 Neigh | 0.049476 | 0.049476 | 0.049476 | 0.0 | 5.92 Comm | 0.02517 | 0.02517 | 0.02517 | 0.0 | 3.01 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.10 Other | | 0.07053 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 101 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 : 748943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748943 -389.00835 -389.00835 259.24227 295.33972 64.666254 417.72084 -389.00835 0 749000 -389.01166 -389.01166 7.4562731 7.2897121 7.7466079 7.3324993 -389.01166 0 749100 -389.01182 -389.01182 -4.1661868 -4.4634068 -3.7927308 -4.242423 -389.01182 0 749200 -389.01182 -389.01182 0.4240255 1.1408844 1.0293721 -0.89817998 -389.01182 0 749300 -389.01182 -389.01182 0.35416633 0.36559536 0.3361356 0.36076803 -389.01182 0 749400 -389.01182 -389.01182 0.28673309 0.30647142 0.26774347 0.28598438 -389.01182 0 749500 -389.01182 -389.01182 0.00014116257 0.01530921 -0.0011432299 -0.013742493 -389.01182 0 749593 -389.01182 -389.01182 -0.0026585985 0.0091134142 -0.0037474513 -0.013341758 -389.01182 0 Loop time of 0.667448 on 1 procs for 650 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 = -389.00834787 -389.011819038 -389.011819038 Force two-norm initial, final = 0.637572 3.00993e-05 Force max component initial, final = 0.506485 1.61771e-05 Final line search alpha, max atom move = 1 1.61771e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55342 | 0.55342 | 0.55342 | 0.0 | 82.92 Neigh | 0.037978 | 0.037978 | 0.037978 | 0.0 | 5.69 Comm | 0.019866 | 0.019866 | 0.019866 | 0.0 | 2.98 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.09 Other | | 0.05544 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 749593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749593 -389.02407 -389.02407 190.90846 232.86816 37.331468 302.52574 -389.02407 0 749600 -389.02502 -389.02502 -9.8307732 -6.2354487 -5.1539995 -18.102871 -389.02502 0 749700 -389.02571 -389.02571 -19.343409 -33.164656 -14.172966 -10.692606 -389.02571 0 749800 -389.02573 -389.02573 0.17766838 0.7099747 -0.35633643 0.17936688 -389.02573 0 749900 -389.02573 -389.02573 -0.19657204 -0.01509412 0.11843608 -0.69305808 -389.02573 0 750000 -389.02573 -389.02573 -0.0055665748 -0.0054193269 -0.0080466407 -0.0032337568 -389.02573 0 750100 -389.02573 -389.02573 7.8990866e-05 0.00043587238 -0.0025257734 0.0023268736 -389.02573 0 750105 -389.02573 -389.02573 -2.9011943e-05 0.00021635897 -7.8362912e-05 -0.00022503188 -389.02573 0 Loop time of 0.533601 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 = -389.024073528 -389.02572782 -389.02572782 Force two-norm initial, final = 0.473387 5.82763e-07 Force max component initial, final = 0.366998 2.72994e-07 Final line search alpha, max atom move = 1 2.72994e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44319 | 0.44319 | 0.44319 | 0.0 | 83.06 Neigh | 0.028424 | 0.028424 | 0.028424 | 0.0 | 5.33 Comm | 0.015837 | 0.015837 | 0.015837 | 0.0 | 2.97 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.09 Other | | 0.04553 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750105 -389.03617 -389.03617 118.8844 158.18318 12.877798 185.59223 -389.03617 0 750200 -389.03673 -389.03673 4.1057615 1.6174335 1.8646955 8.8351554 -389.03673 0 750300 -389.03674 -389.03674 1.8535152 0.37906574 2.705593 2.4758869 -389.03674 0 750400 -389.03675 -389.03675 2.6931808 1.3578836 1.5040066 5.2176521 -389.03675 0 750500 -389.03676 -389.03676 -0.3221768 0.19540269 -0.36565002 -0.79628308 -389.03676 0 750600 -389.03676 -389.03676 -0.27894839 -0.57181336 -0.46268822 0.19765642 -389.03676 0 750700 -389.03676 -389.03676 -0.32180164 -0.64892582 -0.19932406 -0.11715505 -389.03676 0 750800 -389.03676 -389.03676 -0.071723728 0.09285886 -0.24703274 -0.060997308 -389.03676 0 750900 -389.03676 -389.03676 3.7731852e-05 0.0019700361 -0.00091654139 -0.0009402992 -389.03676 0 751000 -389.03676 -389.03676 2.3711401e-06 1.3673813e-05 3.6535528e-06 -1.0213945e-05 -389.03676 0 751100 -389.03676 -389.03676 8.8075557e-09 8.8537119e-09 1.4738563e-07 -1.2981667e-07 -389.03676 0 751168 -389.03676 -389.03676 2.2556942e-09 1.3229111e-08 -1.7529376e-08 1.1067347e-08 -389.03676 0 Loop time of 1.03146 on 1 procs for 1063 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 = -389.036169155 -389.036757165 -389.036757165 Force two-norm initial, final = 0.300897 3.01169e-11 Force max component initial, final = 0.225222 2.12792e-11 Final line search alpha, max atom move = 1 2.12792e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88139 | 0.88139 | 0.88139 | 0.0 | 85.45 Neigh | 0.031502 | 0.031502 | 0.031502 | 0.0 | 3.05 Comm | 0.029447 | 0.029447 | 0.029447 | 0.0 | 2.85 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.11 Other | | 0.08782 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 751168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751168 -389.04198 -389.04198 48.112456 79.608942 -8.7359661 73.464394 -389.04198 0 751200 -389.04206 -389.04206 -2.2428106 -6.6581546 1.9975668 -2.067844 -389.04206 0 751300 -389.04207 -389.04207 0.12385214 0.16456778 0.10885099 0.098137657 -389.04207 0 751400 -389.04207 -389.04207 0.0094993874 -0.043563429 0.026729982 0.045331609 -389.04207 0 751500 -389.04207 -389.04207 0.00017855257 0.00018237222 0.00021837953 0.00013490595 -389.04207 0 751600 -389.04207 -389.04207 -1.1908086e-07 9.4370494e-08 -2.1728824e-07 -2.3432483e-07 -389.04207 0 751700 -389.04207 -389.04207 -7.4506337e-09 -8.9766132e-10 -1.5660519e-08 -5.7937204e-09 -389.04207 0 751751 -389.04207 -389.04207 3.8437789e-09 4.8217835e-09 -5.6016016e-10 7.2697133e-09 -389.04207 0 Loop time of 0.574467 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 = -389.041982287 -389.042074174 -389.042074174 Force two-norm initial, final = 0.133484 1.09336e-11 Force max component initial, final = 0.0966277 8.8239e-12 Final line search alpha, max atom move = 1 8.8239e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49636 | 0.49636 | 0.49636 | 0.0 | 86.40 Neigh | 0.011305 | 0.011305 | 0.011305 | 0.0 | 1.97 Comm | 0.016078 | 0.016078 | 0.016078 | 0.0 | 2.80 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.10 Other | | 0.05002 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19374 ave 19374 max 19374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19374 Ave neighs/atom = 167.017 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 : 751751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751751 -389.04042 -389.04042 -20.265158 0.91189951 -28.773427 -32.933948 -389.04042 0 751800 -389.04044 -389.04044 0.016733548 -0.64658803 2.561647 -1.8648583 -389.04044 0 751900 -389.04044 -389.04044 -0.32357244 -0.2950376 -0.31213217 -0.36354754 -389.04044 0 752000 -389.04044 -389.04044 -0.31978734 -0.25937832 -0.33471678 -0.36526691 -389.04044 0 752100 -389.04044 -389.04044 -0.13730514 -0.10111555 -0.19096026 -0.11983959 -389.04044 0 752200 -389.04044 -389.04044 -0.00074349582 -0.00015361984 -0.00026756694 -0.0018093007 -389.04044 0 752300 -389.04044 -389.04044 -2.4724697e-05 -3.0114337e-05 -1.8736228e-05 -2.5323526e-05 -389.04044 0 752369 -389.04044 -389.04044 2.2900326e-06 2.1450007e-06 2.6176525e-06 2.1074446e-06 -389.04044 0 Loop time of 0.613261 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.040420574 -389.040439393 -389.040439393 Force two-norm initial, final = 0.0539142 4.84281e-09 Force max component initial, final = 0.0399777 3.17748e-09 Final line search alpha, max atom move = 1 3.17748e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53933 | 0.53933 | 0.53933 | 0.0 | 87.94 Neigh | 0.0023069 | 0.0023069 | 0.0023069 | 0.0 | 0.38 Comm | 0.016825 | 0.016825 | 0.016825 | 0.0 | 2.74 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.10 Other | | 0.05408 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19376 ave 19376 max 19376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19376 Ave neighs/atom = 167.034 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 : 752369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752369 -389.0318 -389.0318 -88.048865 -77.543208 -48.9424 -137.66099 -389.0318 0 752400 -389.0321 -389.0321 -1.4468214 4.9924117 -10.17762 0.84474397 -389.0321 0 752500 -389.03213 -389.03213 0.36779428 0.48886785 0.35519967 0.25931534 -389.03213 0 752600 -389.03213 -389.03213 -0.16891483 -0.15596832 -0.13474176 -0.21603443 -389.03213 0 752700 -389.03213 -389.03213 0.014819117 0.015959487 0.013943958 0.014553905 -389.03213 0 752800 -389.03213 -389.03213 -0.00040510948 -0.00064556114 -3.7790564e-05 -0.00053197672 -389.03213 0 752900 -389.03213 -389.03213 -4.9400557e-07 -4.5759768e-07 -4.649884e-07 -5.5943062e-07 -389.03213 0 753000 -389.03213 -389.03213 4.3425331e-09 6.7558594e-09 1.7123443e-09 4.5593956e-09 -389.03213 0 753036 -389.03213 -389.03213 2.4321346e-09 3.5832231e-09 2.2505309e-09 1.4626497e-09 -389.03213 0 Loop time of 0.658081 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031799768 -389.032127313 -389.032127313 Force two-norm initial, final = 0.204457 8.02788e-12 Force max component initial, final = 0.167098 4.34888e-12 Final line search alpha, max atom move = 1 4.34888e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56555 | 0.56555 | 0.56555 | 0.0 | 85.94 Neigh | 0.016936 | 0.016936 | 0.016936 | 0.0 | 2.57 Comm | 0.018453 | 0.018453 | 0.018453 | 0.0 | 2.80 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.06 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.11 Other | | 0.05603 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 753036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753036 -389.01787 -389.01787 -156.03783 -154.60188 -70.388364 -243.12324 -389.01787 0 753100 -389.01894 -389.01894 -10.254373 -29.463123 7.7516162 -9.0516118 -389.01894 0 753200 -389.01896 -389.01896 1.6239593 1.4987474 1.6713077 1.7018228 -389.01896 0 753300 -389.01897 -389.01897 -0.030180775 -0.032360474 -0.0062557509 -0.051926099 -389.01897 0 753400 -389.01897 -389.01897 -0.0018856346 -0.0017723383 -0.00099387999 -0.0028906854 -389.01897 0 753500 -389.01897 -389.01897 1.3599287e-08 -3.8318813e-08 5.9753141e-08 1.9363534e-08 -389.01897 0 753600 -389.01897 -389.01897 -2.4735414e-09 9.5016062e-09 -1.1346209e-08 -5.576021e-09 -389.01897 0 753611 -389.01897 -389.01897 1.698987e-08 2.0026343e-08 1.7012508e-08 1.3930759e-08 -389.01897 0 Loop time of 0.594959 on 1 procs for 575 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017874401 -389.018965324 -389.018965324 Force two-norm initial, final = 0.366445 4.14609e-11 Force max component initial, final = 0.295066 2.42997e-11 Final line search alpha, max atom move = 1 2.42997e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50312 | 0.50312 | 0.50312 | 0.0 | 84.56 Neigh | 0.024185 | 0.024185 | 0.024185 | 0.0 | 4.06 Comm | 0.017021 | 0.017021 | 0.017021 | 0.0 | 2.86 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.09 Other | | 0.04999 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 753611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753611 -389.00203 -389.00203 -223.52006 -226.27977 -93.340553 -350.93986 -389.00203 0 753700 -389.00449 -389.00449 -16.085233 -23.710235 -9.2685287 -15.276936 -389.00449 0 753800 -389.00452 -389.00452 0.99455702 0.74084464 -1.3485327 3.5913591 -389.00452 0 753900 -389.00452 -389.00452 0.54504796 0.71772869 0.25746156 0.65995363 -389.00452 0 754000 -389.00452 -389.00452 0.22663743 0.14970169 -0.09199347 0.62220407 -389.00452 0 754100 -389.00452 -389.00452 0.01636843 0.019634172 0.031025321 -0.001554205 -389.00452 0 754200 -389.00452 -389.00452 0.01984182 0.053494347 0.00085677329 0.005174341 -389.00452 0 754300 -389.00452 -389.00452 0.029668024 0.035383498 0.012935985 0.040684588 -389.00452 0 754400 -389.00452 -389.00452 -2.189692e-05 -0.0046616691 0.0086434661 -0.0040474878 -389.00452 0 754500 -389.00452 -389.00452 2.6612464e-06 5.6050843e-06 -1.2829542e-05 1.5208197e-05 -389.00452 0 754600 -389.00452 -389.00452 -1.0766511e-07 -1.3967201e-07 3.6819798e-08 -2.2014313e-07 -389.00452 0 754648 -389.00452 -389.00452 6.3801396e-08 1.3607119e-07 2.4727117e-08 3.0605875e-08 -389.00452 0 Loop time of 1.05298 on 1 procs for 1037 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 = -389.002034344 -389.004521998 -389.004521998 Force two-norm initial, final = 0.528758 1.73341e-10 Force max component initial, final = 0.425795 1.65039e-10 Final line search alpha, max atom move = 1 1.65039e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90268 | 0.90268 | 0.90268 | 0.0 | 85.73 Neigh | 0.026273 | 0.026273 | 0.026273 | 0.0 | 2.50 Comm | 0.03019 | 0.03019 | 0.03019 | 0.0 | 2.87 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.09 Other | | 0.09261 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 754648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754648 -388.98966 -388.98966 -290.40669 -289.02407 -118.62087 -463.57512 -388.98966 0 754700 -388.99414 -388.99414 24.400804 50.806004 29.651592 -7.2551821 -388.99414 0 754800 -388.99446 -388.99446 4.7755443 2.1025134 8.5372559 3.6868635 -388.99446 0 754900 -388.99446 -388.99446 0.5839942 1.0144743 -0.78523385 1.5227421 -388.99446 0 755000 -388.99446 -388.99446 0.0813058 -0.25666527 1.2674146 -0.76683188 -388.99446 0 755100 -388.99446 -388.99446 0.086204401 0.039538285 -0.13397376 0.35304868 -388.99446 0 755200 -388.99446 -388.99446 0.074395505 -0.10997131 0.35414056 -0.020982737 -388.99446 0 755300 -388.99446 -388.99446 0.06259562 0.22688462 -0.065168933 0.026071169 -388.99446 0 755400 -388.99446 -388.99446 -0.0057689574 0.037258683 -0.1251599 0.070594339 -388.99446 0 755500 -388.99446 -388.99446 -2.7381951e-05 1.5939918e-05 -1.9487167e-05 -7.8598604e-05 -388.99446 0 755508 -388.99446 -388.99446 -0.00085534275 -0.0007950054 -0.00068738085 -0.001083642 -388.99446 0 Loop time of 0.842621 on 1 procs for 860 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989658506 -388.994461449 -388.994461449 Force two-norm initial, final = 0.691236 1.88148e-06 Force max component initial, final = 0.562204 1.31418e-06 Final line search alpha, max atom move = 1 1.31418e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71397 | 0.71397 | 0.71397 | 0.0 | 84.73 Neigh | 0.033885 | 0.033885 | 0.033885 | 0.0 | 4.02 Comm | 0.02416 | 0.02416 | 0.02416 | 0.0 | 2.87 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.09 Other | | 0.06964 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755508 -388.98846 -388.98846 -354.69999 -338.20965 -146.39967 -579.49063 -388.98846 0 755600 -388.99649 -388.99649 -14.816347 -11.331845 -16.074882 -17.042313 -388.99649 0 755700 -388.99664 -388.99664 -3.1512707 -4.0163235 2.3582187 -7.7957073 -388.99664 0 755800 -388.99665 -388.99665 -2.1592542 -2.6613141 0.30396824 -4.1204168 -388.99665 0 755900 -388.99665 -388.99665 -0.86920609 -1.1447161 0.62247832 -2.0853804 -388.99665 0 756000 -388.99666 -388.99666 -0.003356429 -0.069886805 0.17378055 -0.11396303 -388.99666 0 756100 -388.99666 -388.99666 -0.016103741 -0.018499511 -0.019533918 -0.010277794 -388.99666 0 756200 -388.99666 -388.99666 -0.0011063086 -0.0014946574 -0.0013610257 -0.00046324258 -388.99666 0 756300 -388.99666 -388.99666 5.5840421e-08 -4.3002483e-07 5.7583907e-07 2.1707013e-08 -388.99666 0 756375 -388.99666 -388.99666 -1.1382023e-07 -9.7796217e-08 -1.2531303e-07 -1.1835143e-07 -388.99666 0 Loop time of 0.87742 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988455861 -388.996655767 -388.996655767 Force two-norm initial, final = 0.849903 2.40359e-10 Force max component initial, final = 0.702327 1.51724e-10 Final line search alpha, max atom move = 1 1.51724e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72637 | 0.72637 | 0.72637 | 0.0 | 82.78 Neigh | 0.052678 | 0.052678 | 0.052678 | 0.0 | 6.00 Comm | 0.02644 | 0.02644 | 0.02644 | 0.0 | 3.01 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.07094 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 111 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 : 756375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756375 -389.00783 -389.00783 -407.06156 -363.57953 -172.94068 -684.66447 -389.00783 0 756400 -389.01686 -389.01686 -13.700333 12.593324 -68.170921 14.476597 -389.01686 0 756500 -389.01969 -389.01969 -7.8924794 -6.6869583 -9.3390208 -7.6514591 -389.01969 0 756600 -389.01979 -389.01979 11.420879 19.142527 10.681985 4.4381254 -389.01979 0 756700 -389.01979 -389.01979 -0.18609117 -0.087703509 -0.17350165 -0.29706835 -389.01979 0 756800 -389.01979 -389.01979 -0.08533468 -0.34143039 -0.041411193 0.12683754 -389.01979 0 756900 -389.01979 -389.01979 -0.00014958744 -0.00049590204 -0.00036251392 0.00040965364 -389.01979 0 757000 -389.01979 -389.01979 4.216581e-05 7.1228689e-05 -7.564772e-05 0.00013091646 -389.01979 0 757100 -389.01979 -389.01979 -3.9199733e-09 7.3187995e-07 -1.2491655e-07 -6.1872332e-07 -389.01979 0 757200 -389.01979 -389.01979 4.1804801e-09 5.0180669e-09 -1.8711299e-08 2.6234672e-08 -389.01979 0 757300 -389.01979 -389.01979 1.6006869e-09 -5.5630241e-09 8.8169025e-09 1.5481824e-09 -389.01979 0 757322 -389.01979 -389.01979 1.3245099e-09 -7.8601598e-10 7.7508157e-09 -2.99127e-09 -389.01979 0 Loop time of 0.931065 on 1 procs for 947 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007830508 -389.019789777 -389.019789777 Force two-norm initial, final = 0.984175 1.11051e-11 Force max component initial, final = 0.829069 9.37451e-12 Final line search alpha, max atom move = 1 9.37451e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78832 | 0.78832 | 0.78832 | 0.0 | 84.67 Neigh | 0.037494 | 0.037494 | 0.037494 | 0.0 | 4.03 Comm | 0.026613 | 0.026613 | 0.026613 | 0.0 | 2.86 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.09 Other | | 0.07762 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 757322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757322 -389.05527 -389.05527 -434.43527 -354.26565 -192.04232 -756.99785 -389.05527 0 757400 -389.06879 -389.06879 2.9178743 21.787733 23.923727 -36.957838 -389.06879 0 757500 -389.06945 -389.06945 -0.76645003 -0.97357134 -0.77480404 -0.5509747 -389.06945 0 757600 -389.06946 -389.06946 1.259564 1.4626124 0.94169742 1.3743823 -389.06946 0 757700 -389.06946 -389.06946 0.18088762 0.074708277 0.079879227 0.38807535 -389.06946 0 757800 -389.06946 -389.06946 -0.0002190057 -0.00019468268 -0.00023808356 -0.00022425088 -389.06946 0 757900 -389.06946 -389.06946 -1.0412934e-05 -1.9588254e-05 -3.8380362e-06 -7.8125132e-06 -389.06946 0 758000 -389.06946 -389.06946 2.4832636e-09 4.1837495e-09 1.8169968e-09 1.4490445e-09 -389.06946 0 758073 -389.06946 -389.06946 -8.363933e-09 4.023003e-09 -8.0057267e-09 -2.1109075e-08 -389.06946 0 Loop time of 0.764053 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055270319 -389.069460749 -389.069460749 Force two-norm initial, final = 1.06416 2.80038e-11 Force max component initial, final = 0.91568 2.55362e-11 Final line search alpha, max atom move = 1 2.55362e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6239 | 0.6239 | 0.6239 | 0.0 | 81.66 Neigh | 0.054428 | 0.054428 | 0.054428 | 0.0 | 7.12 Comm | 0.022929 | 0.022929 | 0.022929 | 0.0 | 3.00 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.09 Other | | 0.06195 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 131 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758073 -389.13056 -389.13056 -427.22975 -309.67515 -196.95731 -775.0568 -389.13056 0 758100 -389.14138 -389.14138 -11.644647 -17.415016 -3.0929511 -14.425973 -389.14138 0 758200 -389.14386 -389.14386 -118.60143 -127.76611 -120.12421 -107.91397 -389.14386 0 758300 -389.14406 -389.14406 -1.1989047 -1.2059067 0.19431496 -2.5851222 -389.14406 0 758400 -389.14406 -389.14406 -1.1944883 -1.305547 -0.46193718 -1.8159806 -389.14406 0 758500 -389.14407 -389.14407 -0.019336243 -0.074277359 0.030773927 -0.014505296 -389.14407 0 758600 -389.14407 -389.14407 0.024591361 0.022597431 0.035053098 0.016123552 -389.14407 0 758700 -389.14407 -389.14407 0.0071088879 0.008379628 0.0026462773 0.010300758 -389.14407 0 758800 -389.14407 -389.14407 -2.6261759e-05 -8.1498328e-05 -0.0010989907 0.0011017037 -389.14407 0 758900 -389.14407 -389.14407 -2.9114152e-08 3.801474e-07 1.1879291e-07 -5.8628276e-07 -389.14407 0 759000 -389.14407 -389.14407 -1.8904892e-09 -9.5225155e-09 -3.3806591e-09 7.231707e-09 -389.14407 0 759100 -389.14407 -389.14407 -1.2018847e-08 -1.2106939e-08 -2.3644569e-08 -3.0503346e-10 -389.14407 0 759161 -389.14407 -389.14407 -1.9170253e-09 -1.0808893e-09 -2.7463402e-09 -1.9238465e-09 -389.14407 0 Loop time of 1.08391 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.130558973 -389.144065438 -389.144065438 Force two-norm initial, final = 1.0656 5.37555e-12 Force max component initial, final = 0.936468 3.31479e-12 Final line search alpha, max atom move = 1 3.31479e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91929 | 0.91929 | 0.91929 | 0.0 | 84.81 Neigh | 0.041836 | 0.041836 | 0.041836 | 0.0 | 3.86 Comm | 0.031336 | 0.031336 | 0.031336 | 0.0 | 2.89 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.09 Other | | 0.09024 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 759161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759161 -389.22427 -389.22427 -388.78527 -244.73383 -185.55508 -736.06689 -389.22427 0 759200 -389.23388 -389.23388 -51.516101 -139.87597 109.14718 -123.81951 -389.23388 0 759300 -389.23494 -389.23494 -1.8650023 1.7562272 -4.8025625 -2.5486717 -389.23494 0 759400 -389.23496 -389.23496 0.85410712 0.87339952 -0.086756406 1.7756782 -389.23496 0 759500 -389.23496 -389.23496 0.80967853 1.4151647 0.62584136 0.3880295 -389.23496 0 759600 -389.23496 -389.23496 -0.36407212 -0.38173115 -0.41737805 -0.29310716 -389.23496 0 759700 -389.23496 -389.23496 0.108442 0.38193163 0.16860174 -0.22520737 -389.23496 0 759800 -389.23496 -389.23496 0.0053294577 0.010179824 0.009476477 -0.0036679284 -389.23496 0 759900 -389.23496 -389.23496 1.4059333e-05 -0.00025956904 0.0015521763 -0.0012504293 -389.23496 0 760000 -389.23496 -389.23496 -1.1366289e-07 -6.3285789e-08 -2.8785944e-07 1.0156572e-08 -389.23496 0 760072 -389.23496 -389.23496 4.2145422e-09 4.8819253e-09 -7.3352266e-09 1.5096928e-08 -389.23496 0 Loop time of 0.915519 on 1 procs for 911 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 = -389.224269061 -389.234961006 -389.234961006 Force two-norm initial, final = 0.991896 2.38704e-11 Force max component initial, final = 0.888445 1.82258e-11 Final line search alpha, max atom move = 1 1.82258e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76709 | 0.76709 | 0.76709 | 0.0 | 83.79 Neigh | 0.046016 | 0.046016 | 0.046016 | 0.0 | 5.03 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 2.88 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.10 Other | | 0.07502 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 103 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 : 760072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760072 -389.32302 -389.32302 -332.5276 -180.49123 -161.47011 -655.62146 -389.32302 0 760100 -389.32917 -389.32917 -19.350108 -2.1854468 -4.8547462 -51.010131 -389.32917 0 760200 -389.33039 -389.33039 -5.2928921 -6.6059065 -3.1554279 -6.1173418 -389.33039 0 760300 -389.3304 -389.3304 -2.7898871 -1.3801931 -4.1931664 -2.7963019 -389.3304 0 760400 -389.33041 -389.33041 -3.2960526 -6.0324002 -1.0922982 -2.7634596 -389.33041 0 760500 -389.33041 -389.33041 1.4436387 2.9678452 1.0339836 0.3290871 -389.33041 0 760600 -389.33041 -389.33041 0.34805989 1.0035809 -0.36082 0.40141878 -389.33041 0 760700 -389.33041 -389.33041 0.071389568 0.030402947 0.082990027 0.10077573 -389.33041 0 760800 -389.33041 -389.33041 0.044851553 -0.01284505 0.20853445 -0.061134738 -389.33041 0 760900 -389.33041 -389.33041 0.02017952 0.021430645 0.018572186 0.02053573 -389.33041 0 761000 -389.33041 -389.33041 0.00039858308 0.00057359648 0.00036232292 0.00025982984 -389.33041 0 761100 -389.33041 -389.33041 2.3866648e-07 4.4291307e-07 2.9259091e-07 -1.9504545e-08 -389.33041 0 761200 -389.33041 -389.33041 9.134818e-09 1.7151992e-08 9.3788513e-09 8.7361094e-10 -389.33041 0 761273 -389.33041 -389.33041 -6.5135975e-10 -2.0033801e-09 -8.0300579e-10 8.5230659e-10 -389.33041 0 Loop time of 1.21134 on 1 procs for 1201 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323018652 -389.330412177 -389.330412177 Force two-norm initial, final = 0.869117 5.41087e-12 Force max component initial, final = 0.790685 2.41403e-12 Final line search alpha, max atom move = 1 2.41403e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0205 | 1.0205 | 1.0205 | 0.0 | 84.25 Neigh | 0.053982 | 0.053982 | 0.053982 | 0.0 | 4.46 Comm | 0.034903 | 0.034903 | 0.034903 | 0.0 | 2.88 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.10 Other | | 0.1004 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 119 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761273 -389.41479 -389.41479 -271.86382 -132.36822 -130.1974 -553.02583 -389.41479 0 761300 -389.41866 -389.41866 -24.783029 -58.375807 4.2980169 -20.271296 -389.41866 0 761400 -389.41934 -389.41934 -24.951366 -48.417273 -21.157791 -5.2790335 -389.41934 0 761500 -389.41938 -389.41938 0.4825939 0.46416319 0.12260104 0.86101746 -389.41938 0 761600 -389.41938 -389.41938 0.86255965 1.2359395 0.11182453 1.2399149 -389.41938 0 761700 -389.41938 -389.41938 0.013213743 0.036473841 0.0072038006 -0.0040364117 -389.41938 0 761800 -389.41938 -389.41938 0.03440021 0.038505668 0.02712995 0.037565011 -389.41938 0 761900 -389.41938 -389.41938 0.00045688312 0.0022613276 6.7207918e-05 -0.00095788615 -389.41938 0 762000 -389.41938 -389.41938 -4.2811976e-07 2.8632617e-06 5.0000108e-06 -9.1476318e-06 -389.41938 0 762100 -389.41938 -389.41938 -7.2346646e-10 3.0721737e-08 -2.4329262e-08 -8.5628745e-09 -389.41938 0 762154 -389.41938 -389.41938 -2.4411785e-08 -2.7735457e-08 -2.8826898e-08 -1.6673002e-08 -389.41938 0 Loop time of 0.913675 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414785958 -389.419384792 -389.419384792 Force two-norm initial, final = 0.724406 5.28069e-11 Force max component initial, final = 0.666531 3.47268e-11 Final line search alpha, max atom move = 1 3.47268e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77147 | 0.77147 | 0.77147 | 0.0 | 84.44 Neigh | 0.036313 | 0.036313 | 0.036313 | 0.0 | 3.97 Comm | 0.026504 | 0.026504 | 0.026504 | 0.0 | 2.90 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.09 Other | | 0.07837 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 762154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762154 -389.49095 -389.49095 -214.63246 -106.1708 -96.281018 -441.44557 -389.49095 0 762200 -389.49333 -389.49333 24.676024 7.1499301 24.568886 42.309257 -389.49333 0 762300 -389.49351 -389.49351 -3.4337606 -0.48423105 -5.699023 -4.1180278 -389.49351 0 762400 -389.49351 -389.49351 0.56901042 0.067932316 1.1056511 0.53344781 -389.49351 0 762500 -389.49351 -389.49351 0.53289913 0.76909035 0.44808879 0.38151824 -389.49351 0 762600 -389.49351 -389.49351 4.1658157e-05 0.0017147773 -0.00089399396 -0.00069580887 -389.49351 0 762700 -389.49351 -389.49351 4.3209257e-05 4.0558182e-05 5.0622861e-05 3.8446729e-05 -389.49351 0 762800 -389.49351 -389.49351 3.2106167e-06 4.4086257e-06 2.6219888e-06 2.6012358e-06 -389.49351 0 762900 -389.49351 -389.49351 2.5910722e-08 2.1991244e-08 3.1542544e-08 2.4198379e-08 -389.49351 0 763000 -389.49351 -389.49351 -2.0006323e-09 -1.7187796e-09 -7.3792545e-09 3.0961372e-09 -389.49351 0 763006 -389.49351 -389.49351 4.0518949e-09 3.3282854e-10 -8.8501428e-10 1.270787e-08 -389.49351 0 Loop time of 0.853612 on 1 procs for 852 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 = -389.490949447 -389.493511388 -389.493511388 Force two-norm initial, final = 0.574704 1.6596e-11 Force max component initial, final = 0.531802 1.53116e-11 Final line search alpha, max atom move = 1 1.53116e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71751 | 0.71751 | 0.71751 | 0.0 | 84.06 Neigh | 0.039651 | 0.039651 | 0.039651 | 0.0 | 4.65 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 2.89 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.09 Other | | 0.0708 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 96 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 : 763006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763006 -389.5463 -389.5463 -159.34917 -92.444324 -62.455347 -323.14785 -389.5463 0 763100 -389.54749 -389.54749 -0.85482324 -6.1844249 3.9351224 -0.31516719 -389.54749 0 763200 -389.5475 -389.5475 -0.13358965 -0.51074769 -0.34081783 0.45079657 -389.5475 0 763300 -389.5475 -389.5475 -0.069015607 -0.23369867 -0.20220546 0.22885731 -389.5475 0 763400 -389.5475 -389.5475 0.15207289 0.12144676 0.43372793 -0.098956009 -389.5475 0 763500 -389.5475 -389.5475 0.00062951653 0.035099075 0.057141397 -0.090351922 -389.5475 0 763600 -389.5475 -389.5475 0.037264405 0.036067702 0.037068897 0.038656616 -389.5475 0 763700 -389.5475 -389.5475 0.00010697312 -0.0046241053 -0.012363983 0.017309008 -389.5475 0 763800 -389.5475 -389.5475 2.9138033e-08 1.7705499e-06 8.641056e-06 -1.0324192e-05 -389.5475 0 763900 -389.5475 -389.5475 -2.9243941e-07 -3.2061234e-07 -2.6166062e-07 -2.9504526e-07 -389.5475 0 763992 -389.5475 -389.5475 -1.6058487e-08 -1.0916755e-08 -1.9755017e-08 -1.7503689e-08 -389.5475 0 Loop time of 0.984522 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.546298423 -389.547499577 -389.547499577 Force two-norm initial, final = 0.421619 4.5121e-11 Force max component initial, final = 0.38916 2.37838e-11 Final line search alpha, max atom move = 1 2.37838e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85013 | 0.85013 | 0.85013 | 0.0 | 86.35 Neigh | 0.021615 | 0.021615 | 0.021615 | 0.0 | 2.20 Comm | 0.027549 | 0.027549 | 0.027549 | 0.0 | 2.80 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.03 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.10 Other | | 0.08397 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 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 = 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 : 763992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763992 -389.57847 -389.57847 -100.77226 -72.652655 -30.17076 -199.49336 -389.57847 0 764000 -389.5787 -389.5787 10.471379 -2.5935432 -5.5175116 39.52519 -389.5787 0 764100 -389.57886 -389.57886 -2.6836682 -5.2442867 -2.6304372 -0.17628056 -389.57886 0 764200 -389.57887 -389.57887 -1.8569561 -4.0677014 -2.0060696 0.50290266 -389.57887 0 764300 -389.57887 -389.57887 -1.2840173 -1.7578893 -0.19145263 -1.9027099 -389.57887 0 764400 -389.57887 -389.57887 0.30672859 0.50702086 0.75075616 -0.33759126 -389.57887 0 764500 -389.57887 -389.57887 0.01067415 0.011243323 0.012374943 0.0084041858 -389.57887 0 764600 -389.57887 -389.57887 -0.0011474421 -0.0015898712 0.0022364625 -0.0040889176 -389.57887 0 764700 -389.57887 -389.57887 0.0020951722 0.0049528728 0.0057177601 -0.0043851162 -389.57887 0 764800 -389.57887 -389.57887 2.8446929e-08 1.5847627e-07 1.3977911e-07 -2.1291459e-07 -389.57887 0 764900 -389.57887 -389.57887 9.5010843e-09 -5.7102874e-09 6.3282733e-08 -2.9069192e-08 -389.57887 0 764907 -389.57887 -389.57887 -3.3768569e-11 1.929005e-09 9.3295535e-11 -2.1236062e-09 -389.57887 0 Loop time of 0.913098 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.578472961 -389.57886791 -389.57886791 Force two-norm initial, final = 0.263078 9.76846e-12 Force max component initial, final = 0.24019 2.557e-12 Final line search alpha, max atom move = 1 2.557e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78593 | 0.78593 | 0.78593 | 0.0 | 86.07 Neigh | 0.02297 | 0.02297 | 0.02297 | 0.0 | 2.52 Comm | 0.025486 | 0.025486 | 0.025486 | 0.0 | 2.79 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.10 Other | | 0.07756 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 764907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764907 -389.58762 -389.58762 -39.507812 -40.999562 -1.134298 -76.389577 -389.58762 0 765000 -389.58766 -389.58766 -0.91364511 -0.75505607 -1.0227097 -0.96316958 -389.58766 0 765100 -389.58766 -389.58766 -0.744853 -0.80965867 -0.82536701 -0.59953333 -389.58766 0 765200 -389.58766 -389.58766 -0.44646984 -0.36976814 -0.51123598 -0.45840539 -389.58766 0 765300 -389.58766 -389.58766 -0.056818895 -0.1438722 0.049872767 -0.076457256 -389.58766 0 765400 -389.58766 -389.58766 -0.084428699 0.12429142 -0.36928318 -0.0082943415 -389.58766 0 765500 -389.58766 -389.58766 -0.054214198 -0.18237168 -0.038645445 0.058374537 -389.58766 0 765600 -389.58766 -389.58766 -0.076349381 -0.0025139052 -0.1061512 -0.12038304 -389.58766 0 765700 -389.58766 -389.58766 0.0008159368 0.00081070394 0.00083908766 0.00079801878 -389.58766 0 765756 -389.58766 -389.58766 0.00011965671 0.00019268772 3.5066418e-05 0.000131216 -389.58766 0 Loop time of 0.824937 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.587615993 -389.587658674 -389.587658674 Force two-norm initial, final = 0.105265 2.84879e-07 Force max component initial, final = 0.0919602 2.31955e-07 Final line search alpha, max atom move = 1 2.31955e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72449 | 0.72449 | 0.72449 | 0.0 | 87.82 Neigh | 0.006104 | 0.006104 | 0.006104 | 0.0 | 0.74 Comm | 0.022281 | 0.022281 | 0.022281 | 0.0 | 2.70 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.09 Other | | 0.07114 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 765756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765756 -389.57609 -389.57609 19.04856 -4.3472094 22.504252 38.988637 -389.57609 0 765800 -389.57613 -389.57613 0.4249946 -0.22112437 0.99740397 0.49870418 -389.57613 0 765900 -389.57613 -389.57613 -0.017194815 0.050107175 -0.2028736 0.10118198 -389.57613 0 766000 -389.57613 -389.57613 -0.0079228377 -0.14443329 0.27003257 -0.14936779 -389.57613 0 766100 -389.57613 -389.57613 -0.0034197393 -0.015254158 0.039861304 -0.034866364 -389.57613 0 766200 -389.57613 -389.57613 -1.7180895e-05 -1.6749221e-05 -1.8372947e-05 -1.6420518e-05 -389.57613 0 766300 -389.57613 -389.57613 2.1201328e-08 1.9991048e-08 2.2720337e-08 2.0892601e-08 -389.57613 0 766400 -389.57613 -389.57613 8.5074864e-10 1.9753636e-09 3.8386071e-10 1.9302158e-10 -389.57613 0 766404 -389.57613 -389.57613 4.2293663e-09 3.5325201e-09 4.8376155e-09 4.3179634e-09 -389.57613 0 Loop time of 0.604449 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.576093939 -389.576128906 -389.576128906 Force two-norm initial, final = 0.0578445 1.11292e-11 Force max component initial, final = 0.0469332 5.82344e-12 Final line search alpha, max atom move = 1 5.82344e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53195 | 0.53195 | 0.53195 | 0.0 | 88.01 Neigh | 0.0034628 | 0.0034628 | 0.0034628 | 0.0 | 0.57 Comm | 0.016421 | 0.016421 | 0.016421 | 0.0 | 2.72 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.10 Other | | 0.05188 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 766404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766404 -389.54803 -389.54803 70.884053 31.932601 39.112774 141.60679 -389.54803 0 766500 -389.54828 -389.54828 -11.492523 -11.061436 -12.269052 -11.147081 -389.54828 0 766600 -389.54828 -389.54828 0.052650818 0.044051466 0.097760397 0.01614059 -389.54828 0 766700 -389.54828 -389.54828 0.037708624 0.035215918 0.02846894 0.049441012 -389.54828 0 766800 -389.54828 -389.54828 0.073826263 0.068452324 0.07203303 0.080993436 -389.54828 0 766900 -389.54828 -389.54828 -9.5237743e-05 1.0097008e-06 7.0820238e-05 -0.00035754317 -389.54828 0 767000 -389.54828 -389.54828 -1.2659428e-05 -1.3097167e-05 -1.8790419e-06 -2.3002074e-05 -389.54828 0 767015 -389.54828 -389.54828 -1.0164625e-06 -1.7446455e-06 3.0977777e-06 -4.4025196e-06 -389.54828 0 Loop time of 0.599382 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 = -389.548025128 -389.548280437 -389.548280437 Force two-norm initial, final = 0.186585 6.97163e-09 Force max component initial, final = 0.170466 5.29948e-09 Final line search alpha, max atom move = 1 5.29948e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50119 | 0.50119 | 0.50119 | 0.0 | 83.62 Neigh | 0.030907 | 0.030907 | 0.030907 | 0.0 | 5.16 Comm | 0.017628 | 0.017628 | 0.017628 | 0.0 | 2.94 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.09 Other | | 0.049 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 74 Dangerous builds = 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 : 767015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767015 -389.50864 -389.50864 112.90093 63.691798 47.662906 227.34809 -389.50864 0 767100 -389.50923 -389.50923 23.001499 30.228704 19.914837 18.860956 -389.50923 0 767200 -389.50923 -389.50923 -0.36554009 -0.33017037 -0.57257542 -0.19387448 -389.50923 0 767300 -389.50924 -389.50924 -0.55217514 -0.48965374 -0.19022105 -0.97665062 -389.50924 0 767400 -389.50924 -389.50924 -0.0015424954 -0.0040242978 0.0042540009 -0.0048571893 -389.50924 0 767500 -389.50924 -389.50924 0.0033357492 0.0032947904 0.0020695734 0.0046428838 -389.50924 0 767600 -389.50924 -389.50924 -8.0504911e-06 -0.00029488573 0.00021230544 5.842881e-05 -389.50924 0 767700 -389.50924 -389.50924 -5.0650258e-07 4.9522768e-07 2.576217e-06 -4.5909524e-06 -389.50924 0 767709 -389.50924 -389.50924 -3.5125097e-06 -2.5037251e-06 -4.348311e-06 -3.6854928e-06 -389.50924 0 Loop time of 0.647604 on 1 procs for 694 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 = -389.508644609 -389.509235085 -389.509235085 Force two-norm initial, final = 0.297057 7.55614e-09 Force max component initial, final = 0.273709 5.23628e-09 Final line search alpha, max atom move = 1 5.23628e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55561 | 0.55561 | 0.55561 | 0.0 | 85.79 Neigh | 0.019776 | 0.019776 | 0.019776 | 0.0 | 3.05 Comm | 0.01843 | 0.01843 | 0.01843 | 0.0 | 2.85 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.10 Other | | 0.05302 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 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 : 767709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767709 -389.4636 -389.4636 143.33224 88.178085 49.339595 292.47905 -389.4636 0 767800 -389.46452 -389.46452 -8.3298372 -12.889639 -24.443829 12.343956 -389.46452 0 767900 -389.46453 -389.46453 0.024724907 0.2912035 -0.23390615 0.016877364 -389.46453 0 768000 -389.46453 -389.46453 0.19661589 0.23143549 0.18181635 0.17659583 -389.46453 0 768100 -389.46453 -389.46453 -0.057747771 -0.28425225 0.25703893 -0.14603 -389.46453 0 768200 -389.46453 -389.46453 -0.0022210223 0.034087221 -0.011299424 -0.029450864 -389.46453 0 768300 -389.46453 -389.46453 1.3580821e-05 7.3500341e-05 -6.7943184e-05 3.5185304e-05 -389.46453 0 768400 -389.46453 -389.46453 -5.0382364e-07 3.1563422e-08 1.766779e-06 -3.3098133e-06 -389.46453 0 768500 -389.46453 -389.46453 -2.2421911e-08 2.0223915e-08 -6.080243e-08 -2.6687217e-08 -389.46453 0 768552 -389.46453 -389.46453 1.2954405e-09 -9.8563664e-09 -2.7004033e-09 1.6443091e-08 -389.46453 0 Loop time of 0.819929 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463599543 -389.464528933 -389.464528933 Force two-norm initial, final = 0.380293 2.37937e-11 Force max component initial, final = 0.352179 1.97972e-11 Final line search alpha, max atom move = 1 1.97972e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69483 | 0.69483 | 0.69483 | 0.0 | 84.74 Neigh | 0.032344 | 0.032344 | 0.032344 | 0.0 | 3.94 Comm | 0.02353 | 0.02353 | 0.02353 | 0.0 | 2.87 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.09 Other | | 0.0683 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 768552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768552 -389.41827 -389.41827 161.96853 104.01592 46.991857 334.89782 -389.41827 0 768600 -389.41936 -389.41936 38.968148 57.088472 -6.4037529 66.219726 -389.41936 0 768700 -389.41944 -389.41944 -0.13598651 0.1720731 -0.36183887 -0.21819377 -389.41944 0 768800 -389.41944 -389.41944 -0.039675559 -0.047467367 -0.0547384 -0.016820911 -389.41944 0 768900 -389.41944 -389.41944 0.060343235 0.12394176 0.023399311 0.033688633 -389.41944 0 769000 -389.41944 -389.41944 0.0079757496 -0.0043339378 -2.67448e-05 0.028287931 -389.41944 0 769100 -389.41944 -389.41944 6.478035e-06 -7.4460391e-05 3.3470085e-05 6.0424411e-05 -389.41944 0 769200 -389.41944 -389.41944 8.2719327e-07 3.1250043e-06 2.6642816e-06 -3.307706e-06 -389.41944 0 769300 -389.41944 -389.41944 8.7435895e-09 8.5723254e-09 3.6808967e-08 -1.9150524e-08 -389.41944 0 769330 -389.41944 -389.41944 1.723139e-08 1.347585e-08 1.9593048e-08 1.8625273e-08 -389.41944 0 Loop time of 0.778112 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 = -389.418270139 -389.41944418 -389.41944418 Force two-norm initial, final = 0.433608 5.13921e-11 Force max component initial, final = 0.403343 2.36076e-11 Final line search alpha, max atom move = 1 2.36076e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65124 | 0.65124 | 0.65124 | 0.0 | 83.69 Neigh | 0.038661 | 0.038661 | 0.038661 | 0.0 | 4.97 Comm | 0.022723 | 0.022723 | 0.022723 | 0.0 | 2.92 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.09 Other | | 0.06462 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 769330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769330 -389.37721 -389.37721 168.72678 109.51461 42.66988 353.99586 -389.37721 0 769400 -389.37842 -389.37842 -2.3912288 12.468987 -1.3411892 -18.301484 -389.37842 0 769500 -389.37847 -389.37847 0.8682137 0.86475113 1.0445357 0.6953543 -389.37847 0 769600 -389.37847 -389.37847 -0.28498721 -0.14308103 -0.30490839 -0.4069722 -389.37847 0 769700 -389.37847 -389.37847 -0.4917409 -0.40549644 -0.4858006 -0.58392566 -389.37847 0 769736 -389.37847 -389.37847 0.072827627 0.059592855 0.087201645 0.071688381 -389.37847 0 Loop time of 0.428418 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377213851 -389.378466577 -389.378466577 Force two-norm initial, final = 0.455902 0.000162182 Force max component initial, final = 0.426453 0.000105101 Final line search alpha, max atom move = 1 0.000105101 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3435 | 0.3435 | 0.3435 | 0.0 | 80.18 Neigh | 0.037045 | 0.037045 | 0.037045 | 0.0 | 8.65 Comm | 0.013125 | 0.013125 | 0.013125 | 0.0 | 3.06 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.09 Other | | 0.03429 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 86 Dangerous builds = 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 : 769736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769736 -389.34372 -389.34372 162.15084 101.48361 37.17432 347.79459 -389.34372 0 769800 -389.34481 -389.34481 -1.8490142 -2.8802558 -0.90759758 -1.7591893 -389.34481 0 769900 -389.34485 -389.34485 3.447468 5.3164512 1.3539149 3.6720379 -389.34485 0 770000 -389.34485 -389.34485 0.089981263 0.086449283 0.14974682 0.03374769 -389.34485 0 770100 -389.34485 -389.34485 1.2017594e-05 0.00062568665 -0.00049852191 -9.1111959e-05 -389.34485 0 770200 -389.34485 -389.34485 4.3750254e-07 4.5727338e-06 -4.5223628e-06 1.2621366e-06 -389.34485 0 770250 -389.34485 -389.34485 -5.1726919e-07 -1.4874193e-07 -1.0124124e-06 -3.9065326e-07 -389.34485 0 Loop time of 0.502144 on 1 procs for 514 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343724938 -389.344851347 -389.344851347 Force two-norm initial, final = 0.443972 1.35136e-09 Force max component initial, final = 0.4191 1.22057e-09 Final line search alpha, max atom move = 1 1.22057e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41622 | 0.41622 | 0.41622 | 0.0 | 82.89 Neigh | 0.02978 | 0.02978 | 0.02978 | 0.0 | 5.93 Comm | 0.015002 | 0.015002 | 0.015002 | 0.0 | 2.99 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.09 Other | | 0.04061 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770250 -389.31959 -389.31959 142.51925 78.575633 31.358168 317.62394 -389.31959 0 770300 -389.32037 -389.32037 -29.453263 -21.722755 -40.235181 -26.401854 -389.32037 0 770400 -389.32044 -389.32044 -1.2621469 -0.54827852 -0.41919084 -2.8189715 -389.32044 0 770500 -389.32044 -389.32044 -0.55288544 0.36609082 -1.0365444 -0.98820273 -389.32044 0 770600 -389.32044 -389.32044 -0.28101067 -0.31470991 -0.80260156 0.27427947 -389.32044 0 770700 -389.32044 -389.32044 0.0016230675 0.0023172633 0.00085891674 0.0016930224 -389.32044 0 770800 -389.32044 -389.32044 0.00011104666 0.00011008295 0.00010671152 0.0001163455 -389.32044 0 770900 -389.32044 -389.32044 1.276013e-08 3.9595095e-08 1.9104192e-08 -2.0418896e-08 -389.32044 0 771000 -389.32044 -389.32044 -1.1161033e-09 5.8062703e-09 -3.6760853e-09 -5.4784951e-09 -389.32044 0 771082 -389.32044 -389.32044 5.0617708e-09 -8.7770382e-10 1.801532e-08 -1.9523038e-09 -389.32044 0 Loop time of 0.844651 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319594634 -389.320436308 -389.320436308 Force two-norm initial, final = 0.399599 2.23567e-11 Force max component initial, final = 0.382849 2.17242e-11 Final line search alpha, max atom move = 1 2.17242e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72048 | 0.72048 | 0.72048 | 0.0 | 85.30 Neigh | 0.026859 | 0.026859 | 0.026859 | 0.0 | 3.18 Comm | 0.024103 | 0.024103 | 0.024103 | 0.0 | 2.85 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.09 Other | | 0.07226 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 57 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 : 771082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771082 -389.30537 -389.30537 115.5628 46.944522 28.456953 271.28693 -389.30537 0 771100 -389.30574 -389.30574 1.6054915 3.4593304 0.022298853 1.3348454 -389.30574 0 771200 -389.30588 -389.30588 -3.5635367 -4.1223049 -0.33574415 -6.2325611 -389.30588 0 771300 -389.30589 -389.30589 0.048585145 0.046972297 0.060037324 0.038745815 -389.30589 0 771400 -389.30589 -389.30589 0.00044817924 0.003215766 -0.0026132488 0.0007420205 -389.30589 0 771500 -389.30589 -389.30589 -0.00012355988 -0.00011371001 -0.00011892883 -0.00013804079 -389.30589 0 771600 -389.30589 -389.30589 -3.8471091e-10 1.8273915e-09 -1.2705772e-09 -1.710947e-09 -389.30589 0 771700 -389.30589 -389.30589 2.7379643e-09 6.9313993e-09 4.4900937e-09 -3.2076e-09 -389.30589 0 771752 -389.30589 -389.30589 -2.1141353e-09 -2.4958233e-09 -6.3086655e-10 -3.2157162e-09 -389.30589 0 Loop time of 0.661639 on 1 procs for 670 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 = -389.305372564 -389.305891938 -389.305891938 Force two-norm initial, final = 0.33558 5.76898e-12 Force max component initial, final = 0.327078 3.87651e-12 Final line search alpha, max atom move = 1 3.87651e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55255 | 0.55255 | 0.55255 | 0.0 | 83.51 Neigh | 0.033163 | 0.033163 | 0.033163 | 0.0 | 5.01 Comm | 0.019568 | 0.019568 | 0.019568 | 0.0 | 2.96 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.09 Other | | 0.05562 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 771752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771752 -389.30084 -389.30084 84.252206 10.591403 28.161009 214.00421 -389.30084 0 771800 -389.30108 -389.30108 -2.1790157 -1.4728146 -2.9603666 -2.103866 -389.30108 0 771900 -389.3011 -389.3011 0.971259 1.4727818 2.1359793 -0.69498408 -389.3011 0 772000 -389.3011 -389.3011 0.33105679 0.26767131 -0.1958971 0.92139618 -389.3011 0 772100 -389.3011 -389.3011 0.97763665 1.527977 0.56088091 0.84405207 -389.3011 0 772200 -389.3011 -389.3011 0.019366213 -0.024599199 0.18097042 -0.098272578 -389.3011 0 772300 -389.3011 -389.3011 0.041936731 0.016992694 0.035120995 0.073696506 -389.3011 0 772400 -389.3011 -389.3011 0.072438463 0.0018220208 0.11777008 0.097723291 -389.3011 0 772500 -389.3011 -389.3011 -0.00010800975 -0.00068973295 0.00052572713 -0.00016002342 -389.3011 0 772600 -389.3011 -389.3011 -1.9338968e-05 2.7846838e-05 -9.1237633e-05 5.3738925e-06 -389.3011 0 772700 -389.3011 -389.3011 1.3028032e-07 1.2005723e-07 1.5465842e-07 1.1612531e-07 -389.3011 0 772729 -389.3011 -389.3011 5.8774545e-09 1.8397108e-08 1.79653e-08 -1.8730045e-08 -389.3011 0 Loop time of 0.946837 on 1 procs for 977 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 = -389.300837525 -389.301101592 -389.301101592 Force two-norm initial, final = 0.261735 4.8546e-11 Force max component initial, final = 0.258067 2.25837e-11 Final line search alpha, max atom move = 1 2.25837e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82008 | 0.82008 | 0.82008 | 0.0 | 86.61 Neigh | 0.016964 | 0.016964 | 0.016964 | 0.0 | 1.79 Comm | 0.026712 | 0.026712 | 0.026712 | 0.0 | 2.82 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.10 Other | | 0.08194 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 772729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772729 -389.30527 -389.30527 51.153174 -26.626852 28.907633 151.17874 -389.30527 0 772800 -389.30541 -389.30541 2.7263282 23.419867 -8.0066189 -7.2342638 -389.30541 0 772900 -389.30541 -389.30541 -0.088264045 -0.51881635 -0.21597443 0.46999864 -389.30541 0 773000 -389.30541 -389.30541 0.20304164 0.63475389 0.093406121 -0.1190351 -389.30541 0 773100 -389.30541 -389.30541 -0.046048173 -0.055109187 0.37697629 -0.46001162 -389.30541 0 773200 -389.30541 -389.30541 0.00073178352 -0.01182928 0.013950852 7.3778139e-05 -389.30541 0 773300 -389.30541 -389.30541 0.0030357634 0.0026645123 0.0031971331 0.0032456448 -389.30541 0 773400 -389.30541 -389.30541 9.1054232e-06 2.2228115e-05 3.7684117e-05 -3.2595962e-05 -389.30541 0 773500 -389.30541 -389.30541 -4.4715404e-07 -3.3098518e-07 -5.0006958e-07 -5.1040737e-07 -389.30541 0 773600 -389.30541 -389.30541 1.9249978e-09 2.5366396e-09 2.0806948e-09 1.1576591e-09 -389.30541 0 773606 -389.30541 -389.30541 1.4780208e-09 4.3291043e-09 2.401778e-10 -1.3521966e-10 -389.30541 0 Loop time of 0.83021 on 1 procs for 877 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 = -389.305272364 -389.305408052 -389.305408052 Force two-norm initial, final = 0.190534 5.98309e-12 Force max component initial, final = 0.182332 5.22208e-12 Final line search alpha, max atom move = 1 5.22208e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71366 | 0.71366 | 0.71366 | 0.0 | 85.96 Neigh | 0.021015 | 0.021015 | 0.021015 | 0.0 | 2.53 Comm | 0.023651 | 0.023651 | 0.023651 | 0.0 | 2.85 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.09 Other | | 0.07091 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 773606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773606 -389.31756 -389.31756 19.953481 -59.079888 30.272897 88.667434 -389.31756 0 773700 -389.31769 -389.31769 0.13462396 0.15298335 0.095978961 0.15490956 -389.31769 0 773800 -389.31769 -389.31769 0.14824015 0.18774054 0.052958441 0.20402146 -389.31769 0 773900 -389.31769 -389.31769 0.21762329 0.12623487 0.3790653 0.14756971 -389.31769 0 774000 -389.31769 -389.31769 -0.081446175 -0.063195823 -0.086275472 -0.09486723 -389.31769 0 774100 -389.31769 -389.31769 0.0001823093 0.00033948139 -0.0003376753 0.00054512182 -389.31769 0 774200 -389.31769 -389.31769 7.085674e-06 6.5413792e-06 5.1722888e-06 9.543354e-06 -389.31769 0 774300 -389.31769 -389.31769 1.2777441e-07 3.0452858e-08 7.2007406e-07 -3.6720368e-07 -389.31769 0 774346 -389.31769 -389.31769 -6.1298717e-09 -4.5989402e-09 -4.1017388e-09 -9.688936e-09 -389.31769 0 Loop time of 0.720041 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317562543 -389.31769412 -389.31769412 Force two-norm initial, final = 0.139639 1.77571e-11 Force max component initial, final = 0.106947 1.16854e-11 Final line search alpha, max atom move = 1 1.16854e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62795 | 0.62795 | 0.62795 | 0.0 | 87.21 Neigh | 0.0079572 | 0.0079572 | 0.0079572 | 0.0 | 1.11 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 2.78 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.10 Other | | 0.06331 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 774346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774346 -389.33609 -389.33609 -6.5662575 -82.843199 31.700335 31.444091 -389.33609 0 774400 -389.33629 -389.33629 -0.19977032 -0.31641524 -0.22517184 -0.057723871 -389.33629 0 774500 -389.33629 -389.33629 0.00025693923 -0.012413518 -0.017685385 0.03086972 -389.33629 0 774570 -389.33629 -389.33629 -0.00043140711 -0.0004370112 -0.00038146472 -0.0004757454 -389.33629 0 Loop time of 0.208762 on 1 procs for 224 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3360898 -389.336286307 -389.336286307 Force two-norm initial, final = 0.12445 1.06475e-06 Force max component initial, final = 0.0999246 5.73799e-07 Final line search alpha, max atom move = 1 5.73799e-07 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17814 | 0.17814 | 0.17814 | 0.0 | 85.33 Neigh | 0.006542 | 0.006542 | 0.006542 | 0.0 | 3.13 Comm | 0.0060272 | 0.0060272 | 0.0060272 | 0.0 | 2.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.09 Other | | 0.01783 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 774570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774570 -389.35857 -389.35857 -27.260448 -96.953275 32.243162 -17.07123 -389.35857 0 774600 -389.35883 -389.35883 -0.77385827 -1.4103559 -0.45164638 -0.45957254 -389.35883 0 774700 -389.35883 -389.35883 0.13077002 -0.23453033 0.43847406 0.18836634 -389.35883 0 774800 -389.35883 -389.35883 0.06915292 0.06161672 0.058301654 0.087540385 -389.35883 0 774900 -389.35883 -389.35883 0.055417328 0.0067252164 0.033966234 0.12556053 -389.35883 0 775000 -389.35883 -389.35883 5.9216093e-07 -0.00012925335 -0.0002609327 0.00039196254 -389.35883 0 775100 -389.35883 -389.35883 -2.1798615e-07 -1.6724366e-06 -9.1383271e-07 1.9323109e-06 -389.35883 0 775200 -389.35883 -389.35883 -9.8929164e-08 -1.4913407e-07 1.2755438e-07 -2.752078e-07 -389.35883 0 775240 -389.35883 -389.35883 -1.4287171e-08 -1.0750714e-08 -1.7395895e-08 -1.4714904e-08 -389.35883 0 Loop time of 0.62179 on 1 procs for 670 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358573475 -389.358834291 -389.358834291 Force two-norm initial, final = 0.136999 3.43929e-11 Force max component initial, final = 0.116941 2.09789e-11 Final line search alpha, max atom move = 1 2.09789e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54537 | 0.54537 | 0.54537 | 0.0 | 87.71 Neigh | 0.0045781 | 0.0045781 | 0.0045781 | 0.0 | 0.74 Comm | 0.017261 | 0.017261 | 0.017261 | 0.0 | 2.78 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.10 Other | | 0.05384 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 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 : 775240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775240 -389.38198 -389.38198 -40.584694 -100.53657 31.718072 -52.935584 -389.38198 0 775300 -389.38226 -389.38226 -1.8712335 -3.3376269 2.2848494 -4.5609229 -389.38226 0 775400 -389.38226 -389.38226 -0.0026792609 0.0035977629 -0.0008870162 -0.010748529 -389.38226 0 775500 -389.38226 -389.38226 0.00010970469 -0.00015189594 0.00093328318 -0.00045227317 -389.38226 0 775600 -389.38226 -389.38226 9.2138001e-05 9.3555673e-05 9.2738966e-05 9.0119364e-05 -389.38226 0 775700 -389.38226 -389.38226 6.7735145e-10 9.6042822e-09 -7.1764974e-09 -3.9573048e-10 -389.38226 0 775762 -389.38226 -389.38226 -1.0497806e-08 -5.6968164e-09 -9.8853166e-09 -1.5911285e-08 -389.38226 0 Loop time of 0.495982 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381984842 -389.382257014 -389.382257014 Force two-norm initial, final = 0.15241 3.037e-11 Force max component initial, final = 0.121256 1.91898e-11 Final line search alpha, max atom move = 1 1.91898e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43562 | 0.43562 | 0.43562 | 0.0 | 87.83 Neigh | 0.002748 | 0.002748 | 0.002748 | 0.0 | 0.55 Comm | 0.013588 | 0.013588 | 0.013588 | 0.0 | 2.74 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.10 Other | | 0.04343 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 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 : 775762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775762 -389.40267 -389.40267 -43.577868 -91.440934 31.459477 -70.752147 -389.40267 0 775800 -389.40288 -389.40288 2.0585235 2.5716095 3.028299 0.57566215 -389.40288 0 775900 -389.40288 -389.40288 0.33985182 0.51853658 0.28470478 0.2163141 -389.40288 0 776000 -389.40288 -389.40288 0.50215027 0.72258994 1.047533 -0.26367209 -389.40288 0 776100 -389.40288 -389.40288 0.26954323 -0.072940102 0.54480472 0.33676508 -389.40288 0 776200 -389.40288 -389.40288 0.0019679371 -0.0050600458 0.0028115929 0.0081522643 -389.40288 0 776300 -389.40288 -389.40288 0.0021522203 0.0075758035 0.0015036497 -0.0026227924 -389.40288 0 776400 -389.40288 -389.40288 0.00022788648 0.00019332296 -0.0005407597 0.0010310962 -389.40288 0 776414 -389.40288 -389.40288 0.00072875007 -0.00050137236 -9.5943603e-05 0.0027835662 -389.40288 0 Loop time of 0.639019 on 1 procs for 652 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 = -389.402673592 -389.402884042 -389.402884042 Force two-norm initial, final = 0.151518 3.53632e-06 Force max component initial, final = 0.110277 3.35694e-06 Final line search alpha, max atom move = 1 3.35694e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55806 | 0.55806 | 0.55806 | 0.0 | 87.33 Neigh | 0.0060866 | 0.0060866 | 0.0060866 | 0.0 | 0.95 Comm | 0.017552 | 0.017552 | 0.017552 | 0.0 | 2.75 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.10 Other | | 0.05657 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776414 -389.41664 -389.41664 -34.990216 -70.925253 34.758046 -68.803441 -389.41664 0 776500 -389.41674 -389.41674 -1.2391121 -2.8035623 0.7687722 -1.6825461 -389.41674 0 776600 -389.41674 -389.41674 -0.78927108 -0.48248038 -1.2595909 -0.62574199 -389.41674 0 776700 -389.41674 -389.41674 -0.27200159 -0.076557186 0.11126871 -0.85071628 -389.41674 0 776800 -389.41674 -389.41674 0.021245699 0.016140523 0.011782967 0.035813608 -389.41674 0 776900 -389.41674 -389.41674 0.00072875508 0.00080836239 0.00073893891 0.00063896395 -389.41674 0 777000 -389.41674 -389.41674 -1.2885511e-06 -2.9514395e-07 -3.352253e-06 -2.1825639e-07 -389.41674 0 777100 -389.41674 -389.41674 1.4627107e-07 1.5143244e-07 1.8217971e-07 1.0520105e-07 -389.41674 0 777200 -389.41674 -389.41674 5.0238706e-09 1.6958575e-08 -5.0660886e-09 3.1791256e-09 -389.41674 0 777207 -389.41674 -389.41674 -1.3119963e-09 -2.4291904e-09 -1.606308e-09 9.9509587e-11 -389.41674 0 Loop time of 0.75725 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41663537 -389.416738494 -389.416738494 Force two-norm initial, final = 0.129575 5.39338e-12 Force max component initial, final = 0.0855288 2.92941e-12 Final line search alpha, max atom move = 1 2.92941e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65674 | 0.65674 | 0.65674 | 0.0 | 86.73 Neigh | 0.011657 | 0.011657 | 0.011657 | 0.0 | 1.54 Comm | 0.021346 | 0.021346 | 0.021346 | 0.0 | 2.82 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.09 Other | | 0.06663 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 24 Dangerous builds = 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 : 777207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777207 -389.41992 -389.41992 -16.065273 -43.939542 42.887322 -47.1436 -389.41992 0 777300 -389.41994 -389.41994 0.044024959 0.066519892 -0.41119855 0.47675353 -389.41994 0 777400 -389.41994 -389.41994 0.012190123 -0.0025719941 0.060647419 -0.021505055 -389.41994 0 777500 -389.41994 -389.41994 -0.00026848242 -0.00023510858 -0.00029249614 -0.00027784255 -389.41994 0 777600 -389.41994 -389.41994 7.723165e-08 -3.3418e-06 2.3147523e-06 1.2587426e-06 -389.41994 0 777694 -389.41994 -389.41994 -1.6304387e-08 -1.6454533e-08 -2.4516488e-08 -7.9421386e-09 -389.41994 0 Loop time of 0.450976 on 1 procs for 487 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 = -389.419917207 -389.419935704 -389.419935704 Force two-norm initial, final = 0.093574 3.76828e-11 Force max component initial, final = 0.056847 2.95593e-11 Final line search alpha, max atom move = 1 2.95593e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39343 | 0.39343 | 0.39343 | 0.0 | 87.24 Neigh | 0.0049078 | 0.0049078 | 0.0049078 | 0.0 | 1.09 Comm | 0.012566 | 0.012566 | 0.012566 | 0.0 | 2.79 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.10 Other | | 0.03955 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 777694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777694 -389.40916 -389.40916 10.579661 -17.358505 55.880731 -6.7832435 -389.40916 0 777700 -389.40921 -389.40921 -3.0510848 -20.316152 4.1301653 7.0327322 -389.40921 0 777800 -389.40921 -389.40921 0.013726087 0.0058394675 -0.00048060007 0.035819395 -389.40921 0 777900 -389.40921 -389.40921 0.008506263 0.0092447796 0.014647605 0.0016264042 -389.40921 0 778000 -389.40921 -389.40921 0.0016585867 0.00028244251 0.0021585563 0.0025347613 -389.40921 0 778100 -389.40921 -389.40921 0.00049943995 0.00054501498 0.00056065088 0.000392654 -389.40921 0 778200 -389.40921 -389.40921 -1.6291055e-08 -1.8050127e-08 -1.2070966e-08 -1.8752072e-08 -389.40921 0 778247 -389.40921 -389.40921 2.9000987e-09 -1.0332142e-07 3.8427945e-08 7.3593768e-08 -389.40921 0 Loop time of 0.52032 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 = -389.409162438 -389.409213027 -389.409213027 Force two-norm initial, final = 0.0756087 1.61538e-10 Force max component initial, final = 0.0673805 1.24592e-10 Final line search alpha, max atom move = 1 1.24592e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45581 | 0.45581 | 0.45581 | 0.0 | 87.60 Neigh | 0.0037315 | 0.0037315 | 0.0037315 | 0.0 | 0.72 Comm | 0.014436 | 0.014436 | 0.014436 | 0.0 | 2.77 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.10 Other | | 0.04571 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778247 -389.38217 -389.38217 41.908697 1.7917906 73.230091 50.70421 -389.38217 0 778300 -389.38247 -389.38247 0.048350656 -5.0831606 5.8297682 -0.60155566 -389.38247 0 778400 -389.38248 -389.38248 -0.04113113 -0.294249 -0.023822169 0.19467778 -389.38248 0 778500 -389.38248 -389.38248 -0.15440728 -0.08969411 -0.17669304 -0.19683469 -389.38248 0 778600 -389.38248 -389.38248 -0.0068490894 -0.18098434 0.18470987 -0.0242728 -389.38248 0 778700 -389.38248 -389.38248 0.00010564521 0.00028221987 0.00025252373 -0.00021780796 -389.38248 0 778779 -389.38248 -389.38248 1.0897256e-06 1.683748e-06 1.0151385e-06 5.7029046e-07 -389.38248 0 Loop time of 0.533614 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382170076 -389.382478061 -389.382478061 Force two-norm initial, final = 0.123123 3.52613e-09 Force max component initial, final = 0.088302 2.03059e-09 Final line search alpha, max atom move = 1 2.03059e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46848 | 0.46848 | 0.46848 | 0.0 | 87.79 Neigh | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.21 Comm | 0.015317 | 0.015317 | 0.015317 | 0.0 | 2.87 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.10 Other | | 0.04804 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 778779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778779 -389.33845 -389.33845 78.932964 17.13981 93.836602 125.82248 -389.33845 0 778800 -389.3393 -389.3393 -10.635553 -52.056054 -16.300123 36.449518 -389.3393 0 778900 -389.33937 -389.33937 0.75068671 0.49989742 0.70396354 1.0481992 -389.33937 0 779000 -389.33937 -389.33937 -0.020301607 -0.12767694 -0.087603207 0.15437533 -389.33937 0 779100 -389.33937 -389.33937 -0.032726963 -0.033197353 -0.11138375 0.046400219 -389.33937 0 779200 -389.33937 -389.33937 1.553807e-05 0.00058708803 0.00021354896 -0.00075402278 -389.33937 0 779300 -389.33937 -389.33937 5.3665453e-07 -1.2036896e-05 -3.7704787e-06 1.7417338e-05 -389.33937 0 779400 -389.33937 -389.33937 3.317653e-07 3.1568819e-07 3.4398097e-07 3.3562673e-07 -389.33937 0 779493 -389.33937 -389.33937 5.3610431e-09 1.8041184e-09 -2.5507756e-09 1.6829786e-08 -389.33937 0 Loop time of 0.70814 on 1 procs for 714 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 = -389.338449155 -389.339365885 -389.339365885 Force two-norm initial, final = 0.214018 2.41628e-11 Force max component initial, final = 0.151731 2.02956e-11 Final line search alpha, max atom move = 1 2.02956e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61132 | 0.61132 | 0.61132 | 0.0 | 86.33 Neigh | 0.012797 | 0.012797 | 0.012797 | 0.0 | 1.81 Comm | 0.020264 | 0.020264 | 0.020264 | 0.0 | 2.86 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.11 Other | | 0.06283 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 779493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779493 -389.27975 -389.27975 126.50041 44.532895 116.10416 218.86418 -389.27975 0 779500 -389.2812 -389.2812 -9.231212 27.030583 -28.382224 -26.341995 -389.2812 0 779600 -389.28177 -389.28177 -3.9044043 -0.65691326 -9.1529352 -1.9033646 -389.28177 0 779700 -389.28178 -389.28178 1.1820814 1.0212289 0.71631051 1.8087048 -389.28178 0 779800 -389.28178 -389.28178 0.23155152 0.68893816 0.32872956 -0.32301315 -389.28178 0 779900 -389.28178 -389.28178 -5.3125452e-05 -0.11506877 0.15046642 -0.035557028 -389.28178 0 780000 -389.28178 -389.28178 0.0025729637 0.0055840186 0.0027949843 -0.00066011166 -389.28178 0 780100 -389.28178 -389.28178 0.00014985019 1.3766981e-05 0.00023554003 0.00020024356 -389.28178 0 780200 -389.28178 -389.28178 2.0393015e-07 1.3980932e-07 2.0500647e-07 2.6697465e-07 -389.28178 0 780300 -389.28178 -389.28178 4.1516877e-09 3.3422524e-09 3.2510856e-09 5.8617251e-09 -389.28178 0 780328 -389.28178 -389.28178 3.1302338e-09 2.88522e-09 4.7985498e-09 1.7069315e-09 -389.28178 0 Loop time of 0.793443 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279745812 -389.28177649 -389.28177649 Force two-norm initial, final = 0.333126 1.17173e-11 Force max component initial, final = 0.263973 5.78822e-12 Final line search alpha, max atom move = 1 5.78822e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67742 | 0.67742 | 0.67742 | 0.0 | 85.38 Neigh | 0.024435 | 0.024435 | 0.024435 | 0.0 | 3.08 Comm | 0.022624 | 0.022624 | 0.022624 | 0.0 | 2.85 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.11 Other | | 0.06791 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 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 : 780328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780328 -389.21056 -389.21056 183.61545 89.72083 137.53798 323.58755 -389.21056 0 780400 -389.21425 -389.21425 -12.652111 -15.042601 -11.253807 -11.659926 -389.21425 0 780500 -389.21432 -389.21432 0.20641807 -0.027298699 0.42163862 0.22491428 -389.21432 0 780600 -389.21432 -389.21432 -0.31861687 -0.19784099 -0.96212407 0.20411444 -389.21432 0 780700 -389.21432 -389.21432 -0.0056843473 0.0050430888 -0.04771681 0.02562068 -389.21432 0 780800 -389.21432 -389.21432 -1.7764338e-05 -1.5789126e-05 -2.1153601e-05 -1.6350288e-05 -389.21432 0 780900 -389.21432 -389.21432 -2.560253e-07 1.6931433e-06 -8.7712351e-07 -1.5840957e-06 -389.21432 0 780948 -389.21432 -389.21432 4.5011748e-08 6.3076497e-08 2.9237289e-08 4.2721457e-08 -389.21432 0 Loop time of 0.621145 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210560118 -389.214324212 -389.214324212 Force two-norm initial, final = 0.471637 1.00559e-10 Force max component initial, final = 0.390384 7.61408e-11 Final line search alpha, max atom move = 1 7.61408e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51903 | 0.51903 | 0.51903 | 0.0 | 83.56 Neigh | 0.029994 | 0.029994 | 0.029994 | 0.0 | 4.83 Comm | 0.018353 | 0.018353 | 0.018353 | 0.0 | 2.95 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.09 Other | | 0.05309 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 780948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780948 -389.13826 -389.13826 244.34441 148.50347 154.73079 429.79898 -389.13826 0 781000 -389.14405 -389.14405 12.408872 14.570396 22.830515 -0.17429628 -389.14405 0 781100 -389.14433 -389.14433 0.12370665 0.74176602 0.14342546 -0.51407151 -389.14433 0 781200 -389.14433 -389.14433 0.12694412 -0.4480064 0.33102518 0.49781359 -389.14433 0 781300 -389.14433 -389.14433 0.041929345 -0.0085952134 -0.0038032569 0.1381865 -389.14433 0 781400 -389.14433 -389.14433 -0.0026546272 0.024349814 0.028924015 -0.06123771 -389.14433 0 781500 -389.14433 -389.14433 0.00090110094 -0.00018439942 0.0021817236 0.00070597869 -389.14433 0 781600 -389.14433 -389.14433 2.0939142e-05 -3.1397042e-05 6.1905245e-05 3.2309223e-05 -389.14433 0 781678 -389.14433 -389.14433 -1.5451332e-06 -1.5580896e-06 -1.5556479e-06 -1.521662e-06 -389.14433 0 Loop time of 0.73262 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.138257558 -389.144328105 -389.144328105 Force two-norm initial, final = 0.616104 3.32255e-09 Force max component initial, final = 0.518731 1.88185e-09 Final line search alpha, max atom move = 1 1.88185e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61761 | 0.61761 | 0.61761 | 0.0 | 84.30 Neigh | 0.029947 | 0.029947 | 0.029947 | 0.0 | 4.09 Comm | 0.021338 | 0.021338 | 0.021338 | 0.0 | 2.91 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.11 Other | | 0.06279 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 781678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781678 -389.07227 -389.07227 301.16478 215.11527 163.90796 524.47111 -389.07227 0 781700 -389.07969 -389.07969 25.524382 21.069361 51.397712 4.1060718 -389.07969 0 781800 -389.08083 -389.08083 -5.385203 -10.02504 -2.1124359 -4.0181332 -389.08083 0 781900 -389.08085 -389.08085 -0.26134505 -1.1466576 -0.10777526 0.4703977 -389.08085 0 782000 -389.08085 -389.08085 0.44544629 0.59148476 0.78255378 -0.037699678 -389.08085 0 782100 -389.08085 -389.08085 -0.49672436 -0.64128858 -0.40578323 -0.44310127 -389.08085 0 782200 -389.08085 -389.08085 -0.030348897 0.15301095 -0.2348994 -0.0091582492 -389.08085 0 782300 -389.08085 -389.08085 -0.0088107087 -0.011768867 -0.0061391455 -0.0085241139 -389.08085 0 782327 -389.08085 -389.08085 0.034430582 0.036785413 0.026989691 0.03951664 -389.08085 0 Loop time of 0.651145 on 1 procs for 649 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 = -389.07227178 -389.080847893 -389.080847893 Force two-norm initial, final = 0.749211 7.55339e-05 Force max component initial, final = 0.633357 4.77207e-05 Final line search alpha, max atom move = 1 4.77207e-05 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 | 82.73 Neigh | 0.038963 | 0.038963 | 0.038963 | 0.0 | 5.98 Comm | 0.019591 | 0.019591 | 0.019591 | 0.0 | 3.01 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.10 Other | | 0.05311 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 89 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782327 -389.02202 -389.02202 344.4202 279.90841 161.77029 591.5819 -389.02202 0 782400 -389.03213 -389.03213 -6.3465468 -34.866122 29.94298 -14.116498 -389.03213 0 782500 -389.03244 -389.03244 2.3538998 2.4075655 2.3425692 2.3115648 -389.03244 0 782600 -389.03244 -389.03244 -0.28262309 -0.99659037 -0.47034297 0.61906408 -389.03244 0 782700 -389.03245 -389.03245 0.012838909 0.025096977 -0.027288694 0.040708443 -389.03245 0 782800 -389.03245 -389.03245 0.059273059 0.062588404 0.057532768 0.057698005 -389.03245 0 782900 -389.03245 -389.03245 7.4104065e-05 -0.00072336381 0.00019042087 0.00075525514 -389.03245 0 782989 -389.03245 -389.03245 -1.2839942e-05 -4.0239082e-06 -3.3571885e-05 -9.2403334e-07 -389.03245 0 Loop time of 0.662011 on 1 procs for 662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022022772 -389.032445674 -389.032445674 Force two-norm initial, final = 0.848966 4.13283e-08 Force max component initial, final = 0.714937 4.06081e-08 Final line search alpha, max atom move = 1 4.06081e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54465 | 0.54465 | 0.54465 | 0.0 | 82.27 Neigh | 0.042813 | 0.042813 | 0.042813 | 0.0 | 6.47 Comm | 0.020159 | 0.020159 | 0.020159 | 0.0 | 3.05 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.09 Other | | 0.05365 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 782989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782989 -389.02541 -389.02541 94.17596 28.964525 84.284142 169.27921 -389.02541 0 783000 -389.02578 -389.02578 27.012851 -9.6707141 25.854233 64.855034 -389.02578 0 783100 -389.02596 -389.02596 -5.5873956 -5.1545834 -6.0843167 -5.5232868 -389.02596 0 783200 -389.02597 -389.02597 -0.02710511 -0.079845442 -0.021163367 0.019693479 -389.02597 0 783300 -389.02597 -389.02597 0.0065414857 0.0018015857 0.00092087018 0.016902001 -389.02597 0 783400 -389.02597 -389.02597 0.00013203717 0.00018285781 0.00018868421 2.4569493e-05 -389.02597 0 783500 -389.02597 -389.02597 2.3305557e-09 -1.6853512e-08 -4.0072582e-07 4.2457099e-07 -389.02597 0 783600 -389.02597 -389.02597 -2.7392961e-08 -1.7347194e-08 -1.8118058e-08 -4.671363e-08 -389.02597 0 783700 -389.02597 -389.02597 -2.9358125e-09 -3.8993671e-09 -2.3440673e-09 -2.5640032e-09 -389.02597 0 783738 -389.02597 -389.02597 2.7665985e-09 7.1577497e-09 1.0143662e-09 1.2767964e-10 -389.02597 0 Loop time of 0.704788 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025413286 -389.025969056 -389.025969056 Force two-norm initial, final = 0.236034 9.85632e-12 Force max component initial, final = 0.204758 8.66044e-12 Final line search alpha, max atom move = 1 8.66044e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60427 | 0.60427 | 0.60427 | 0.0 | 85.74 Neigh | 0.019795 | 0.019795 | 0.019795 | 0.0 | 2.81 Comm | 0.019921 | 0.019921 | 0.019921 | 0.0 | 2.83 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.10 Other | | 0.05993 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 783738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783738 -388.9908 -388.9908 374.5604 337.79515 156.40051 629.48555 -388.9908 0 783800 -389.00109 -389.00109 33.773978 32.606579 72.684476 -3.96912 -389.00109 0 783900 -389.00162 -389.00162 9.2830745 9.9103802 4.8909458 13.047897 -389.00162 0 784000 -389.00163 -389.00163 1.6923045 2.5643501 2.6528456 -0.14028218 -389.00163 0 784100 -389.00164 -389.00164 -1.5457027 4.6693867 -8.8432541 -0.46324074 -389.00164 0 784200 -389.00164 -389.00164 -0.067201469 -0.15240613 -0.031153112 -0.018045161 -389.00164 0 784300 -389.00164 -389.00164 9.2813969e-05 -5.45526e-05 0.0030750613 -0.0027420668 -389.00164 0 784400 -389.00164 -389.00164 -0.00016171704 0.00037211699 -0.0015143842 0.00065711612 -389.00164 0 784500 -389.00164 -389.00164 -6.569642e-07 -6.5779139e-07 -6.5440317e-07 -6.5869805e-07 -389.00164 0 784600 -389.00164 -389.00164 -7.2373187e-10 -1.0377117e-08 2.063744e-08 -1.2431519e-08 -389.00164 0 784637 -389.00164 -389.00164 7.0563705e-10 1.464636e-09 -2.5468141e-10 9.0695653e-10 -389.00164 0 Loop time of 0.874131 on 1 procs for 899 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 = -388.990796351 -389.001636809 -389.001636809 Force two-norm initial, final = 0.914211 3.76354e-12 Force max component initial, final = 0.761587 1.77342e-12 Final line search alpha, max atom move = 1 1.77342e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72407 | 0.72407 | 0.72407 | 0.0 | 82.83 Neigh | 0.052022 | 0.052022 | 0.052022 | 0.0 | 5.95 Comm | 0.025811 | 0.025811 | 0.025811 | 0.0 | 2.95 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.10 Other | | 0.07121 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784637 -388.98797 -388.98797 358.94569 354.03967 129.27802 593.51939 -388.98797 0 784700 -388.99629 -388.99629 1.5130778 -1.5943098 4.5203225 1.6132208 -388.99629 0 784800 -388.9966 -388.9966 -1.8328161 -7.5269221 -0.065977665 2.0944514 -388.9966 0 784900 -388.99661 -388.99661 0.22544444 0.46389447 0.2964287 -0.083989863 -388.99661 0 785000 -388.99661 -388.99661 0.02543729 -0.060134623 -0.086373657 0.22282015 -388.99661 0 785100 -388.99661 -388.99661 0.00029013305 -0.00010250004 0.00075413667 0.00021876251 -388.99661 0 785200 -388.99661 -388.99661 1.0129134e-06 4.2787384e-06 -1.1651917e-06 -7.4806523e-08 -388.99661 0 785300 -388.99661 -388.99661 -1.9682123e-07 -2.3351025e-07 -2.4263092e-07 -1.1432251e-07 -388.99661 0 785340 -388.99661 -388.99661 -7.5859641e-10 2.8361112e-09 -2.9172196e-09 -2.1946809e-09 -388.99661 0 Loop time of 0.730139 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987974221 -388.996606943 -388.996606943 Force two-norm initial, final = 0.874543 1.03504e-11 Force max component initial, final = 0.71874 3.53627e-12 Final line search alpha, max atom move = 1 3.53627e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60731 | 0.60731 | 0.60731 | 0.0 | 83.18 Neigh | 0.038609 | 0.038609 | 0.038609 | 0.0 | 5.29 Comm | 0.02151 | 0.02151 | 0.02151 | 0.0 | 2.95 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.10 Other | | 0.06187 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 785340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785340 -388.99931 -388.99931 316.15922 336.34998 97.610952 514.51672 -388.99931 0 785400 -389.00469 -389.00469 60.190235 77.310944 101.68439 1.5753751 -389.00469 0 785500 -389.00499 -389.00499 -2.4881111 -43.056117 12.981772 22.610012 -389.00499 0 785600 -389.005 -389.005 -0.087605051 -0.029004722 -0.093091086 -0.14071934 -389.005 0 785700 -389.005 -389.005 0.001583504 0.045241249 -0.0093985223 -0.031092215 -389.005 0 785800 -389.005 -389.005 -2.4136241e-06 6.3329099e-05 -4.3611438e-05 -2.6958534e-05 -389.005 0 785836 -389.005 -389.005 -3.2194326e-05 9.5831139e-05 -0.0001353156 -5.709852e-05 -389.005 0 Loop time of 0.529658 on 1 procs for 496 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999307625 -389.00500134 -389.00500134 Force two-norm initial, final = 0.771323 2.21896e-07 Force max component initial, final = 0.623583 1.64142e-07 Final line search alpha, max atom move = 1 1.64142e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43116 | 0.43116 | 0.43116 | 0.0 | 81.40 Neigh | 0.036625 | 0.036625 | 0.036625 | 0.0 | 6.91 Comm | 0.016219 | 0.016219 | 0.016219 | 0.0 | 3.06 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.09 Other | | 0.04507 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 785836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785836 -389.01672 -389.01672 255.84951 291.25767 66.457918 409.83295 -389.01672 0 785900 -389.01978 -389.01978 -12.939176 -14.958464 -21.125126 -2.7339394 -389.01978 0 786000 -389.01989 -389.01989 -7.7172038 -13.816728 0.13691879 -9.4718022 -389.01989 0 786100 -389.0199 -389.0199 -0.47234292 -1.7036681 1.6254729 -1.3388336 -389.0199 0 786200 -389.0199 -389.0199 -0.21981323 -2.5033792 1.2270028 0.6169367 -389.0199 0 786300 -389.01991 -389.01991 -0.22843481 -0.031133169 -0.24429013 -0.40988115 -389.01991 0 786400 -389.01991 -389.01991 -0.0013271488 0.0023300522 -0.0088489083 0.0025374096 -389.01991 0 786500 -389.01991 -389.01991 -0.00014415858 -0.00072569998 0.00083325143 -0.00054002719 -389.01991 0 786600 -389.01991 -389.01991 -0.00012575721 -0.00012913978 -0.00012512129 -0.00012301056 -389.01991 0 786700 -389.01991 -389.01991 -2.5707259e-08 1.1069721e-07 -8.7503046e-08 -1.0031594e-07 -389.01991 0 786744 -389.01991 -389.01991 -6.9541585e-10 -5.6571493e-09 -4.0034236e-09 7.5743253e-09 -389.01991 0 Loop time of 0.898576 on 1 procs for 908 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 = -389.016717669 -389.019905195 -389.019905195 Force two-norm initial, final = 0.626854 1.48917e-11 Force max component initial, final = 0.497035 9.18611e-12 Final line search alpha, max atom move = 1 9.18611e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73497 | 0.73497 | 0.73497 | 0.0 | 81.79 Neigh | 0.06246 | 0.06246 | 0.06246 | 0.0 | 6.95 Comm | 0.027273 | 0.027273 | 0.027273 | 0.0 | 3.04 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.09 Other | | 0.07288 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 147 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786744 -389.03386 -389.03386 185.55358 226.08762 37.8093 292.76383 -389.03386 0 786800 -389.03528 -389.03528 7.7537562 8.4438084 12.954474 1.8629858 -389.03528 0 786900 -389.03532 -389.03532 2.0137632 1.4447927 2.6538801 1.9426169 -389.03532 0 787000 -389.03532 -389.03532 2.1383001 0.96412436 1.2789974 4.1717787 -389.03532 0 787100 -389.03533 -389.03533 2.8531522 2.9732356 2.7967691 2.7894517 -389.03533 0 787200 -389.03534 -389.03534 0.67130891 1.0201073 0.24139891 0.7524205 -389.03534 0 787300 -389.03534 -389.03534 0.29799953 0.029950311 0.9455441 -0.08149581 -389.03534 0 787400 -389.03534 -389.03534 0.52692999 1.0945107 0.64265294 -0.15637367 -389.03534 0 787500 -389.03534 -389.03534 -0.044489064 -0.056760402 -0.031296391 -0.0454104 -389.03534 0 787600 -389.03534 -389.03534 -0.0016220421 -0.017047282 0.0053974936 0.0067836624 -389.03534 0 787700 -389.03534 -389.03534 -0.0015434031 -0.0023950013 -0.0013106626 -0.00092454527 -389.03534 0 787800 -389.03534 -389.03534 -1.4658273e-06 1.5256958e-05 -8.2304991e-06 -1.1423941e-05 -389.03534 0 787900 -389.03534 -389.03534 7.427001e-07 7.4396091e-07 7.543225e-07 7.2981688e-07 -389.03534 0 788000 -389.03534 -389.03534 2.7981168e-08 2.4559389e-08 2.8727863e-08 3.0656251e-08 -389.03534 0 788014 -389.03534 -389.03534 -1.6314409e-09 5.192626e-10 -3.8544904e-09 -1.5590948e-09 -389.03534 0 Loop time of 1.24746 on 1 procs for 1270 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.033857669 -389.035339836 -389.035339836 Force two-norm initial, final = 0.4588 8.73933e-12 Force max component initial, final = 0.355227 4.67908e-12 Final line search alpha, max atom move = 1 4.67908e-12 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0731 | 1.0731 | 1.0731 | 0.0 | 86.02 Neigh | 0.030337 | 0.030337 | 0.030337 | 0.0 | 2.43 Comm | 0.035442 | 0.035442 | 0.035442 | 0.0 | 2.84 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.10 Other | | 0.1071 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 788014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788014 -389.04644 -389.04644 113.02564 150.77706 12.499001 175.80085 -389.04644 0 788100 -389.04694 -389.04694 -10.04719 1.8490475 -16.171149 -15.819469 -389.04694 0 788200 -389.04695 -389.04695 0.0042823519 0.17932655 -0.092853848 -0.073625644 -389.04695 0 788300 -389.04695 -389.04695 -0.0072247092 -0.012455872 -0.0042050378 -0.0050132172 -389.04695 0 788400 -389.04695 -389.04695 -0.022158912 -0.026578335 -0.010620057 -0.029278345 -389.04695 0 788500 -389.04695 -389.04695 7.7976345e-06 8.7341942e-06 -1.4764477e-05 2.9423186e-05 -389.04695 0 788600 -389.04695 -389.04695 8.4399965e-07 -5.1276994e-07 1.4811925e-06 1.5635764e-06 -389.04695 0 788700 -389.04695 -389.04695 2.497371e-09 -1.9674587e-10 -6.304813e-09 1.3993672e-08 -389.04695 0 788800 -389.04695 -389.04695 7.1913841e-09 1.0149978e-08 4.6599765e-09 6.7641973e-09 -389.04695 0 788819 -389.04695 -389.04695 -8.5530103e-09 -2.0294092e-08 3.6160862e-10 -5.7265473e-09 -389.04695 0 Loop time of 0.773126 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.046443883 -389.046953021 -389.046953021 Force two-norm initial, final = 0.285798 2.62766e-11 Force max component initial, final = 0.213378 2.46334e-11 Final line search alpha, max atom move = 1 2.46334e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66172 | 0.66172 | 0.66172 | 0.0 | 85.59 Neigh | 0.022376 | 0.022376 | 0.022376 | 0.0 | 2.89 Comm | 0.022093 | 0.022093 | 0.022093 | 0.0 | 2.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.10 Other | | 0.066 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788819 -389.052 -389.052 43.23363 73.44924 -9.7367455 65.988397 -389.052 0 788900 -389.05207 -389.05207 2.6833021 4.686281 -2.8159412 6.1795666 -389.05207 0 789000 -389.05207 -389.05207 -0.01308033 0.028450866 -0.048031151 -0.019660706 -389.05207 0 789100 -389.05207 -389.05207 -0.0098046313 -0.023932594 -0.040701252 0.035219952 -389.05207 0 789128 -389.05207 -389.05207 -0.027072624 -0.044785213 -0.026606466 -0.0098261923 -389.05207 0 Loop time of 0.30385 on 1 procs for 309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052000132 -389.052072432 -389.052072432 Force two-norm initial, final = 0.12184 8.89759e-05 Force max component initial, final = 0.0891652 5.43678e-05 Final line search alpha, max atom move = 1 5.43678e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25946 | 0.25946 | 0.25946 | 0.0 | 85.39 Neigh | 0.0093257 | 0.0093257 | 0.0093257 | 0.0 | 3.07 Comm | 0.0086603 | 0.0086603 | 0.0086603 | 0.0 | 2.85 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.09 Other | | 0.02606 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 166.81 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 : 789128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789128 -389.04955 -389.04955 -24.199609 -3.9094049 -30.483846 -38.205575 -389.04955 0 789200 -389.04957 -389.04957 -1.3246648 -0.58638121 -2.1076079 -1.2800053 -389.04957 0 789300 -389.04957 -389.04957 -0.20964971 -0.40518671 -0.72060492 0.49684249 -389.04957 0 789400 -389.04957 -389.04957 -0.66226485 -1.0895268 -0.56202919 -0.33523862 -389.04957 0 789500 -389.04958 -389.04958 -0.10396975 -0.2160443 0.070561694 -0.16642665 -389.04958 0 789600 -389.04958 -389.04958 -0.030919252 -0.032085951 -0.024465764 -0.036206042 -389.04958 0 789700 -389.04958 -389.04958 -0.0027145086 -0.013082719 -0.0014386052 0.0063777986 -389.04958 0 789800 -389.04958 -389.04958 -0.0011610335 -0.0012532978 -0.00075374678 -0.0014760559 -389.04958 0 789879 -389.04958 -389.04958 -1.3925955e-06 -2.4401547e-06 -2.3955279e-06 6.5789619e-07 -389.04958 0 Loop time of 0.710835 on 1 procs for 751 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 = -389.049551213 -389.049575032 -389.049575032 Force two-norm initial, final = 0.0604804 3.73191e-08 Force max component initial, final = 0.0463836 7.18299e-09 Final line search alpha, max atom move = 1 7.18299e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62563 | 0.62563 | 0.62563 | 0.0 | 88.01 Neigh | 0.0030863 | 0.0030863 | 0.0030863 | 0.0 | 0.43 Comm | 0.019418 | 0.019418 | 0.019418 | 0.0 | 2.73 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.11 Other | | 0.06181 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 789879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789879 -389.03947 -389.03947 -91.15592 -80.969958 -51.398828 -141.09897 -389.03947 0 789900 -389.03975 -389.03975 1.4342385 1.0538803 -0.8250102 4.0738454 -389.03975 0 790000 -389.0398 -389.0398 -2.431803 -1.1202744 -4.4209278 -1.7542067 -389.0398 0 790100 -389.0398 -389.0398 -0.80915859 -0.88914389 -0.9978524 -0.54047949 -389.0398 0 790200 -389.0398 -389.0398 -1.0079722 -1.115483 -1.7376275 -0.17080616 -389.0398 0 790300 -389.0398 -389.0398 -0.44341286 -0.53426571 -0.24213776 -0.5538351 -389.0398 0 790400 -389.0398 -389.0398 -0.13845442 -0.16871868 -0.28511379 0.03846921 -389.0398 0 790500 -389.0398 -389.0398 -0.22625544 -0.26412976 -0.26852643 -0.14611012 -389.0398 0 790600 -389.0398 -389.0398 -0.27063682 -0.31626889 -0.24305131 -0.25259025 -389.0398 0 790700 -389.0398 -389.0398 -0.027533185 -0.031882198 -0.02757881 -0.023138548 -389.0398 0 790800 -389.0398 -389.0398 -7.9924998e-05 0.00023407896 6.6966949e-05 -0.0005408209 -389.0398 0 790900 -389.0398 -389.0398 -4.191054e-06 -1.0052945e-05 -2.0717731e-07 -2.3130401e-06 -389.0398 0 791000 -389.0398 -389.0398 -6.5970449e-07 -3.7711881e-07 -5.8030497e-07 -1.0216897e-06 -389.0398 0 791032 -389.0398 -389.0398 -1.2261708e-09 -4.5845314e-10 -1.4259475e-09 -1.7941117e-09 -389.0398 0 Loop time of 1.11335 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03947149 -389.039803872 -389.039803872 Force two-norm initial, final = 0.210828 1.29871e-11 Force max component initial, final = 0.171295 3.3819e-12 Final line search alpha, max atom move = 1 3.3819e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96468 | 0.96468 | 0.96468 | 0.0 | 86.65 Neigh | 0.021313 | 0.021313 | 0.021313 | 0.0 | 1.91 Comm | 0.03111 | 0.03111 | 0.03111 | 0.0 | 2.79 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.10 Other | | 0.09489 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19374 ave 19374 max 19374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19374 Ave neighs/atom = 167.017 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791032 -389.02355 -389.02355 -159.32693 -157.38487 -74.103785 -246.49214 -389.02355 0 791100 -389.02461 -389.02461 1.9079776 -5.8830593 4.2684615 7.3385306 -389.02461 0 791200 -389.02463 -389.02463 -0.98876061 -0.71546713 -1.084972 -1.1658427 -389.02463 0 791300 -389.02463 -389.02463 0.083093093 0.10893184 -0.049230698 0.18957813 -389.02463 0 791400 -389.02463 -389.02463 0.31513761 0.28963634 0.47175445 0.18402203 -389.02463 0 791500 -389.02463 -389.02463 0.004716392 0.001858419 0.0048678215 0.0074229356 -389.02463 0 791600 -389.02463 -389.02463 4.4472186e-05 -8.5081534e-05 0.000118406 0.00010009209 -389.02463 0 791700 -389.02463 -389.02463 6.7400584e-08 -1.5213647e-06 1.6655436e-06 5.8022926e-08 -389.02463 0 791800 -389.02463 -389.02463 1.1713675e-08 9.6256254e-09 -1.3444984e-08 3.8960382e-08 -389.02463 0 791811 -389.02463 -389.02463 -8.9303043e-09 -9.6967168e-09 -1.048179e-08 -6.6124058e-09 -389.02463 0 Loop time of 0.744893 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.02355028 -389.024634227 -389.024634227 Force two-norm initial, final = 0.372652 2.31206e-11 Force max component initial, final = 0.299197 1.27187e-11 Final line search alpha, max atom move = 1 1.27187e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6414 | 0.6414 | 0.6414 | 0.0 | 86.11 Neigh | 0.01868 | 0.01868 | 0.01868 | 0.0 | 2.51 Comm | 0.020941 | 0.020941 | 0.020941 | 0.0 | 2.81 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.09 Other | | 0.06305 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 791811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791811 -389.00521 -389.00521 -227.99894 -229.59636 -98.881079 -355.51937 -389.00521 0 791900 -389.00751 -389.00751 7.2846418 30.554764 -5.6300163 -3.0708224 -389.00751 0 792000 -389.00769 -389.00769 4.6059544 1.3969176 7.4060744 5.0148711 -389.00769 0 792100 -389.00769 -389.00769 -0.076874343 -1.6895805 0.44277508 1.0161824 -389.00769 0 792200 -389.00769 -389.00769 0.00076880496 0.00032054652 -3.7086259e-05 0.0020229546 -389.00769 0 792300 -389.00769 -389.00769 8.4460014e-06 6.0284862e-05 0.00027118613 -0.00030613299 -389.00769 0 792400 -389.00769 -389.00769 5.5950823e-09 -2.0232332e-07 4.9125086e-07 -2.7214229e-07 -389.00769 0 792495 -389.00769 -389.00769 -1.0317935e-08 -6.1083489e-09 -1.220481e-08 -1.2640647e-08 -389.00769 0 Loop time of 0.688346 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005210834 -389.00768794 -389.00768794 Force two-norm initial, final = 0.536909 2.42524e-11 Force max component initial, final = 0.431414 1.53388e-11 Final line search alpha, max atom move = 1 1.53388e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56033 | 0.56033 | 0.56033 | 0.0 | 81.40 Neigh | 0.050394 | 0.050394 | 0.050394 | 0.0 | 7.32 Comm | 0.021159 | 0.021159 | 0.021159 | 0.0 | 3.07 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.09 Other | | 0.05569 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 114 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 : 792495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792495 -388.98991 -388.98991 -296.71956 -293.49694 -126.2566 -470.40514 -388.98991 0 792500 -388.99203 -388.99203 175.38999 413.77817 -319.74499 432.13679 -388.99203 0 792600 -388.99466 -388.99466 2.9420829 -3.6434062 2.6903602 9.7792948 -388.99466 0 792700 -388.99474 -388.99474 0.57213785 -0.43297877 -0.59879793 2.7481902 -388.99474 0 792800 -388.99474 -388.99474 0.36408723 0.057933782 0.21419714 0.82013076 -388.99474 0 792900 -388.99474 -388.99474 0.39661032 0.3476966 0.42252789 0.41960648 -388.99474 0 793000 -388.99474 -388.99474 0.040760322 0.041233201 0.038294453 0.042753313 -388.99474 0 793100 -388.99474 -388.99474 0.0057844443 -0.022579566 0.0023584183 0.03757448 -388.99474 0 793200 -388.99474 -388.99474 -0.0068497489 -0.0062283747 -0.0080228969 -0.0062979753 -388.99474 0 793300 -388.99474 -388.99474 0.0010418527 0.0014330835 0.00072440212 0.00096807256 -388.99474 0 793400 -388.99474 -388.99474 9.2695966e-08 1.165209e-07 8.2625997e-08 7.8941e-08 -388.99474 0 793500 -388.99474 -388.99474 -8.5679404e-09 -2.8340727e-09 -4.8950032e-08 2.6080284e-08 -388.99474 0 793594 -388.99474 -388.99474 1.8723921e-09 2.110944e-09 2.5983826e-09 9.0784976e-10 -388.99474 0 Loop time of 1.09031 on 1 procs for 1099 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98990638 -388.994742537 -388.994742537 Force two-norm initial, final = 0.702879 4.85868e-12 Force max component initial, final = 0.570572 3.14927e-12 Final line search alpha, max atom move = 1 3.14927e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93064 | 0.93064 | 0.93064 | 0.0 | 85.36 Neigh | 0.035465 | 0.035465 | 0.035465 | 0.0 | 3.25 Comm | 0.030871 | 0.030871 | 0.030871 | 0.0 | 2.83 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.10 Other | | 0.09207 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 83 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 : 793594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793594 -388.98558 -388.98558 -362.99243 -343.89491 -155.98212 -589.10025 -388.98558 0 793600 -388.98974 -388.98974 -239.09108 -171.48105 -344.14336 -201.64884 -388.98974 0 793700 -388.99383 -388.99383 -0.070098547 2.6795251 -2.7863126 -0.10350813 -388.99383 0 793800 -388.99397 -388.99397 0.24761941 0.17366834 0.21511369 0.3540762 -388.99397 0 793900 -388.99397 -388.99397 -0.69505196 0.25883493 -1.1388711 -1.2051197 -388.99397 0 794000 -388.99397 -388.99397 -0.076419073 0.090659325 -0.17994844 -0.13996811 -388.99397 0 794100 -388.99397 -388.99397 -0.039331084 -0.013377175 -0.077902111 -0.026713965 -388.99397 0 794200 -388.99397 -388.99397 -0.019639605 -0.086983996 -0.0011561866 0.029221367 -388.99397 0 794300 -388.99397 -388.99397 0.10771603 0.10933624 0.1057365 0.10807536 -388.99397 0 794400 -388.99397 -388.99397 5.8986601e-06 3.9694201e-07 1.4505677e-05 2.7933613e-06 -388.99397 0 794500 -388.99397 -388.99397 -2.0230527e-07 -2.4239904e-07 -1.5235212e-07 -2.1216464e-07 -388.99397 0 794600 -388.99397 -388.99397 1.6227154e-09 5.8722351e-09 2.8073081e-09 -3.811397e-09 -388.99397 0 794644 -388.99397 -388.99397 -1.2800588e-09 -1.4437161e-09 5.0691421e-11 -2.4471518e-09 -388.99397 0 Loop time of 1.03541 on 1 procs for 1050 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 = -388.985583713 -388.993973749 -388.993973749 Force two-norm initial, final = 0.86568 5.59822e-12 Force max component initial, final = 0.714078 2.96632e-12 Final line search alpha, max atom move = 1 2.96632e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89242 | 0.89242 | 0.89242 | 0.0 | 86.19 Neigh | 0.024732 | 0.024732 | 0.024732 | 0.0 | 2.39 Comm | 0.029094 | 0.029094 | 0.029094 | 0.0 | 2.81 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.10 Other | | 0.08795 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 794644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794644 -389.00224 -389.00224 -417.69799 -369.9719 -184.41036 -698.71172 -389.00224 0 794700 -389.01345 -389.01345 -22.051515 -32.982624 -12.964026 -20.207894 -389.01345 0 794800 -389.01473 -389.01473 -6.7759953 -1.4334862 -9.8641284 -9.0303711 -389.01473 0 794900 -389.01474 -389.01474 1.502782 1.5236004 0.47038445 2.5143613 -389.01474 0 795000 -389.01474 -389.01474 3.8586047 3.7781249 4.467896 3.3297933 -389.01474 0 795100 -389.01474 -389.01474 -0.45680637 -0.32751861 -0.64587929 -0.39702121 -389.01474 0 795200 -389.01474 -389.01474 -0.023370808 0.07705757 -0.035688686 -0.11148131 -389.01474 0 795300 -389.01474 -389.01474 -0.084516828 -0.12449731 -0.054967448 -0.074085725 -389.01474 0 795400 -389.01474 -389.01474 -0.00028652992 -0.00040245813 -0.0061145361 0.0056574044 -389.01474 0 795500 -389.01474 -389.01474 -6.1893022e-05 0.00044468437 -7.887463e-05 -0.00055148881 -389.01474 0 795600 -389.01474 -389.01474 -2.0473833e-06 -2.1010906e-06 -2.858624e-06 -1.1824353e-06 -389.01474 0 795700 -389.01474 -389.01474 -1.55578e-07 9.1259029e-08 -5.6382794e-07 5.8349227e-09 -389.01474 0 795800 -389.01474 -389.01474 -1.2699466e-08 -9.5710982e-09 -8.7505151e-09 -1.9776784e-08 -389.01474 0 795812 -389.01474 -389.01474 1.0161368e-08 1.0001182e-08 1.1781791e-08 8.7011312e-09 -389.01474 0 Loop time of 1.17062 on 1 procs for 1168 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 = -389.002238941 -389.014737115 -389.014737115 Force two-norm initial, final = 1.00567 2.56696e-11 Force max component initial, final = 0.846191 1.42515e-11 Final line search alpha, max atom move = 1 1.42515e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.007 | 1.007 | 1.007 | 0.0 | 86.02 Neigh | 0.029171 | 0.029171 | 0.029171 | 0.0 | 2.49 Comm | 0.032699 | 0.032699 | 0.032699 | 0.0 | 2.79 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.10 Other | | 0.1004 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 795812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795812 -389.04843 -389.04843 -447.72008 -361.16397 -205.20333 -776.79296 -389.04843 0 795900 -389.06331 -389.06331 16.987677 8.759423 18.54417 23.659439 -389.06331 0 796000 -389.06353 -389.06353 -6.6770837 -8.4757771 -8.4055472 -3.1499269 -389.06353 0 796100 -389.06354 -389.06354 0.13715597 0.32855355 -0.10954502 0.19245938 -389.06354 0 796200 -389.06354 -389.06354 -1.2867654 -1.1932997 -1.4049759 -1.2620207 -389.06354 0 796300 -389.06354 -389.06354 -0.0024067921 -0.00267018 -0.0023392516 -0.0022109449 -389.06354 0 796400 -389.06354 -389.06354 -1.1937444e-05 -1.1501521e-05 -1.198691e-05 -1.2323901e-05 -389.06354 0 796500 -389.06354 -389.06354 -2.3192447e-07 -2.5550719e-07 -2.2145678e-07 -2.1880942e-07 -389.06354 0 796600 -389.06354 -389.06354 1.0440974e-08 -1.4672795e-08 3.9828129e-08 6.1675878e-09 -389.06354 0 796605 -389.06354 -389.06354 -5.8672013e-09 -9.0085432e-09 3.3786217e-09 -1.1971682e-08 -389.06354 0 Loop time of 0.784398 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048425886 -389.063544867 -389.063544867 Force two-norm initial, final = 1.09288 1.91474e-11 Force max component initial, final = 0.939718 1.4484e-11 Final line search alpha, max atom move = 1 1.4484e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66881 | 0.66881 | 0.66881 | 0.0 | 85.26 Neigh | 0.026986 | 0.026986 | 0.026986 | 0.0 | 3.44 Comm | 0.022207 | 0.022207 | 0.022207 | 0.0 | 2.83 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.09 Other | | 0.0655 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 796605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796605 -389.12474 -389.12474 -441.80119 -316.03542 -210.61102 -798.75712 -389.12474 0 796700 -389.13903 -389.13903 8.7687821 -10.301797 37.90695 -1.2988062 -389.13903 0 796800 -389.13925 -389.13925 -7.6982861 -6.7292267 -3.3871635 -12.978468 -389.13925 0 796900 -389.13926 -389.13926 -1.2465316 -0.64470006 -2.2244627 -0.87043216 -389.13926 0 797000 -389.13926 -389.13926 -0.0070295649 -0.13830885 0.18755341 -0.070333258 -389.13926 0 797100 -389.13926 -389.13926 0.00051870066 0.0038236939 -0.0031854662 0.00091787427 -389.13926 0 797200 -389.13926 -389.13926 -0.0016413155 -0.0014447759 -0.0019259147 -0.0015532558 -389.13926 0 797300 -389.13926 -389.13926 7.656302e-06 -0.00015771789 0.00011187951 6.8807291e-05 -389.13926 0 797332 -389.13926 -389.13926 -2.9903237e-07 1.9015461e-05 4.4473019e-05 -6.4385578e-05 -389.13926 0 Loop time of 0.751501 on 1 procs for 727 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 = -389.124741078 -389.139261128 -389.139261128 Force two-norm initial, final = 1.0989 9.80785e-08 Force max component initial, final = 0.965152 7.78104e-08 Final line search alpha, max atom move = 1 7.78104e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62172 | 0.62172 | 0.62172 | 0.0 | 82.73 Neigh | 0.045548 | 0.045548 | 0.045548 | 0.0 | 6.06 Comm | 0.02229 | 0.02229 | 0.02229 | 0.0 | 2.97 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.10 Other | | 0.06109 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797332 -389.22145 -389.22145 -402.62784 -249.74141 -198.09563 -760.04647 -389.22145 0 797400 -389.23241 -389.23241 101.27248 183.56498 24.708008 95.544456 -389.23241 0 797500 -389.2329 -389.2329 -0.98177402 6.7822143 -0.92283041 -8.8047059 -389.2329 0 797600 -389.23294 -389.23294 2.2616029 1.1829018 2.6608706 2.9410364 -389.23294 0 797700 -389.23294 -389.23294 -0.96049406 -1.0240609 -1.221631 -0.63579023 -389.23294 0 797800 -389.23294 -389.23294 -0.016963449 0.015002809 -0.065531801 -0.00036135379 -389.23294 0 797900 -389.23294 -389.23294 -0.00038266289 0.00048231513 -0.00078412177 -0.00084618202 -389.23294 0 798000 -389.23294 -389.23294 -2.6149577e-06 1.7283763e-05 -4.4642578e-06 -2.0664378e-05 -389.23294 0 798100 -389.23294 -389.23294 -1.5673533e-07 -2.3088057e-07 -1.3198484e-07 -1.0734057e-07 -389.23294 0 798200 -389.23294 -389.23294 6.0326611e-10 6.0635649e-10 -4.3928107e-10 1.6427229e-09 -389.23294 0 798221 -389.23294 -389.23294 8.8476869e-09 7.6079776e-09 1.6420417e-08 2.5146657e-09 -389.23294 0 Loop time of 0.897624 on 1 procs for 889 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 = -389.221451752 -389.23293684 -389.23293684 Force two-norm initial, final = 1.02501 2.21347e-11 Force max component initial, final = 0.917391 1.98028e-11 Final line search alpha, max atom move = 1 1.98028e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74554 | 0.74554 | 0.74554 | 0.0 | 83.06 Neigh | 0.051389 | 0.051389 | 0.051389 | 0.0 | 5.73 Comm | 0.026417 | 0.026417 | 0.026417 | 0.0 | 2.94 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.09 Other | | 0.07326 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 119 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798221 -389.32429 -389.32429 -344.69675 -184.60479 -171.97105 -677.51442 -389.32429 0 798300 -389.33201 -389.33201 -30.767605 -28.282337 -35.207548 -28.812931 -389.33201 0 798400 -389.3322 -389.3322 2.330533 2.9311559 -2.9786147 7.0390577 -389.3322 0 798500 -389.33221 -389.33221 0.099239517 0.079807067 0.086618334 0.13129315 -389.33221 0 798600 -389.33221 -389.33221 -0.010201044 0.0037472467 -0.005787556 -0.028562824 -389.33221 0 798700 -389.33221 -389.33221 -0.0011586378 -0.0018653438 -0.0010563261 -0.00055424356 -389.33221 0 798800 -389.33221 -389.33221 0.00013507547 0.00011612914 0.00021538557 7.3711691e-05 -389.33221 0 798900 -389.33221 -389.33221 -5.6378771e-06 -6.5426733e-06 -5.5626544e-06 -4.8083035e-06 -389.33221 0 799000 -389.33221 -389.33221 1.4124418e-08 1.4585587e-08 2.5102307e-08 2.6853606e-09 -389.33221 0 799095 -389.33221 -389.33221 -2.3890231e-09 -3.659985e-09 -3.01734e-09 -4.8974419e-10 -389.33221 0 Loop time of 0.903719 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324286384 -389.332208988 -389.332208988 Force two-norm initial, final = 0.899145 5.91732e-12 Force max component initial, final = 0.817063 4.40991e-12 Final line search alpha, max atom move = 1 4.40991e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74732 | 0.74732 | 0.74732 | 0.0 | 82.69 Neigh | 0.054147 | 0.054147 | 0.054147 | 0.0 | 5.99 Comm | 0.026738 | 0.026738 | 0.026738 | 0.0 | 2.96 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.09 Other | | 0.07452 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799095 -389.42057 -389.42057 -282.4762 -136.70918 -138.47707 -572.24235 -389.42057 0 799100 -389.42307 -389.42307 139.51536 -138.77263 -80.871925 638.19065 -389.42307 0 799200 -389.42545 -389.42545 11.662484 13.699952 2.1253816 19.162119 -389.42545 0 799300 -389.42548 -389.42548 2.4627695 1.1835777 4.8223131 1.3824179 -389.42548 0 799400 -389.42549 -389.42549 1.9279093 3.4917987 0.6657065 1.6262226 -389.42549 0 799500 -389.4255 -389.4255 -0.030989309 -0.062332971 -0.14432032 0.11368536 -389.4255 0 799600 -389.4255 -389.4255 -0.030927822 0.035826592 0.10363312 -0.23224318 -389.4255 0 799700 -389.4255 -389.4255 0.012802076 -0.00025651955 0.033666557 0.0049961897 -389.4255 0 799800 -389.4255 -389.4255 -1.496093e-06 0.00019423628 -9.0398511e-06 -0.00018968471 -389.4255 0 799900 -389.4255 -389.4255 -8.1978122e-08 -4.466161e-07 2.2965295e-07 -2.8971217e-08 -389.4255 0 799983 -389.4255 -389.4255 3.754132e-10 -2.3659177e-09 2.4757373e-09 1.01642e-09 -389.4255 0 Loop time of 0.872332 on 1 procs for 888 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 = -389.420570121 -389.425503138 -389.425503138 Force two-norm initial, final = 0.750793 7.26635e-12 Force max component initial, final = 0.689656 2.98225e-12 Final line search alpha, max atom move = 1 2.98225e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72877 | 0.72877 | 0.72877 | 0.0 | 83.54 Neigh | 0.045066 | 0.045066 | 0.045066 | 0.0 | 5.17 Comm | 0.025644 | 0.025644 | 0.025644 | 0.0 | 2.94 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.09 Other | | 0.07189 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799983 -389.50133 -389.50133 -224.39117 -112.00521 -102.53733 -458.63097 -389.50133 0 800000 -389.5035 -389.5035 -3.4787115 0.043325479 1.4339863 -11.913446 -389.5035 0 800100 -389.5041 -389.5041 3.2978142 -1.8646375 21.040626 -9.2825464 -389.5041 0 800200 -389.5041 -389.5041 0.10335623 0.084115596 0.20505225 0.020900841 -389.5041 0 800300 -389.5041 -389.5041 0.078103142 0.13144078 0.14825322 -0.04538458 -389.5041 0 800400 -389.5041 -389.5041 0.1410922 0.59571324 -0.59053269 0.41809605 -389.5041 0 800500 -389.5041 -389.5041 0.10907691 -0.01730142 0.36824192 -0.023709773 -389.5041 0 800521 -389.5041 -389.5041 -0.10567187 -0.086036937 -0.20799418 -0.022984484 -389.5041 0 Loop time of 0.548806 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501330142 -389.504104474 -389.504104474 Force two-norm initial, final = 0.598525 0.000278464 Force max component initial, final = 0.552469 0.000250455 Final line search alpha, max atom move = 1 0.000250455 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44934 | 0.44934 | 0.44934 | 0.0 | 81.88 Neigh | 0.038282 | 0.038282 | 0.038282 | 0.0 | 6.98 Comm | 0.016431 | 0.016431 | 0.016431 | 0.0 | 2.99 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.10 Other | | 0.04409 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800521 -389.56119 -389.56119 -168.40708 -99.965348 -66.986567 -338.26933 -389.56119 0 800600 -389.5625 -389.5625 -30.934154 -33.79519 -26.805094 -32.202178 -389.5625 0 800700 -389.56252 -389.56252 2.6606223 1.1878932 5.7280721 1.0659015 -389.56252 0 800800 -389.56252 -389.56252 1.1195056 1.9496862 1.3079664 0.10086411 -389.56252 0 800900 -389.56252 -389.56252 0.25072371 -0.022289185 0.52538085 0.24907945 -389.56252 0 801000 -389.56252 -389.56252 0.15464756 0.010317584 -0.0020024303 0.45562753 -389.56252 0 801100 -389.56252 -389.56252 0.055899332 0.05129121 0.11123436 0.0051724262 -389.56252 0 801200 -389.56252 -389.56252 0.035047848 0.060986311 0.05711532 -0.012958087 -389.56252 0 801300 -389.56252 -389.56252 6.2616743e-05 -0.00038865663 0.00017724976 0.0003992571 -389.56252 0 801400 -389.56252 -389.56252 1.7371329e-05 8.2169137e-06 1.3068249e-05 3.0828824e-05 -389.56252 0 801500 -389.56252 -389.56252 -3.1438414e-07 -4.3577295e-07 -6.1735634e-07 1.0997687e-07 -389.56252 0 801600 -389.56252 -389.56252 -3.6484466e-08 -3.0661007e-08 -4.1704879e-08 -3.7087514e-08 -389.56252 0 801606 -389.56252 -389.56252 2.9868526e-09 1.2487891e-08 -8.0418967e-09 4.5145639e-09 -389.56252 0 Loop time of 1.10986 on 1 procs for 1085 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 = -389.561191268 -389.562522949 -389.562522949 Force two-norm initial, final = 0.443194 2.82572e-11 Force max component initial, final = 0.40734 1.50331e-11 Final line search alpha, max atom move = 1 1.50331e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93889 | 0.93889 | 0.93889 | 0.0 | 84.60 Neigh | 0.044686 | 0.044686 | 0.044686 | 0.0 | 4.03 Comm | 0.031899 | 0.031899 | 0.031899 | 0.0 | 2.87 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.10 Other | | 0.09306 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801606 -389.59765 -389.59765 -107.70319 -78.878227 -32.453947 -211.77741 -389.59765 0 801700 -389.59811 -389.59811 -2.1061454 -7.1534429 -1.1397554 1.9747622 -389.59811 0 801800 -389.59811 -389.59811 -1.2191985 -2.3275099 -0.78478188 -0.54530373 -389.59811 0 801900 -389.59811 -389.59811 -0.3157526 -0.60558251 -0.053555534 -0.28811976 -389.59811 0 802000 -389.59811 -389.59811 0.0016289793 -9.3961544e-05 0.0015497582 0.0034311413 -389.59811 0 802100 -389.59811 -389.59811 1.209437e-05 -2.2453206e-05 2.3609917e-05 3.51264e-05 -389.59811 0 802200 -389.59811 -389.59811 -1.796476e-07 2.5148944e-06 -4.7774695e-06 1.7236323e-06 -389.59811 0 802300 -389.59811 -389.59811 5.0033243e-08 4.8337597e-08 1.219501e-07 -2.0187968e-08 -389.59811 0 802302 -389.59811 -389.59811 -9.7485461e-09 -1.0362517e-08 -1.2784065e-08 -6.0990565e-09 -389.59811 0 Loop time of 0.684514 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.597646958 -389.598109269 -389.598109269 Force two-norm initial, final = 0.280629 2.4828e-11 Force max component initial, final = 0.254958 1.53875e-11 Final line search alpha, max atom move = 1 1.53875e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58624 | 0.58624 | 0.58624 | 0.0 | 85.64 Neigh | 0.02067 | 0.02067 | 0.02067 | 0.0 | 3.02 Comm | 0.019231 | 0.019231 | 0.019231 | 0.0 | 2.81 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.10 Other | | 0.05759 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 802302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802302 -389.6107 -389.6107 -44.893934 -46.323096 -1.5234538 -86.835251 -389.6107 0 802400 -389.61077 -389.61077 0.57281559 0.14802856 0.88220702 0.68821118 -389.61077 0 802500 -389.61077 -389.61077 0.14223096 0.078997429 0.28070562 0.066989832 -389.61077 0 802600 -389.61077 -389.61077 0.055653971 0.082253429 0.032475803 0.052232681 -389.61077 0 802700 -389.61077 -389.61077 -0.010341998 0.010334635 -0.020893551 -0.020467078 -389.61077 0 802800 -389.61077 -389.61077 -0.00010327245 -0.00021368061 6.7098258e-05 -0.00016323499 -389.61077 0 802900 -389.61077 -389.61077 -1.3530014e-06 4.3220503e-07 -2.3922284e-06 -2.0989807e-06 -389.61077 0 803000 -389.61077 -389.61077 -2.0360799e-08 -1.1326618e-07 -8.2498697e-09 6.0433649e-08 -389.61077 0 803016 -389.61077 -389.61077 1.1523136e-08 -7.0498855e-09 1.1281458e-08 3.0337836e-08 -389.61077 0 Loop time of 0.692041 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.610701532 -389.610766003 -389.610766003 Force two-norm initial, final = 0.120041 5.16659e-11 Force max component initial, final = 0.104526 3.65194e-11 Final line search alpha, max atom move = 1 3.65194e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60571 | 0.60571 | 0.60571 | 0.0 | 87.53 Neigh | 0.0064228 | 0.0064228 | 0.0064228 | 0.0 | 0.93 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 2.71 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.10 Other | | 0.0603 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 803016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803016 -389.60263 -389.60263 14.785421 -9.3811691 24.008568 29.728864 -389.60263 0 803100 -389.60265 -389.60265 1.1119221 0.77907178 1.8939136 0.66278094 -389.60265 0 803200 -389.60265 -389.60265 0.61835318 0.73186281 0.79169001 0.33150671 -389.60265 0 803300 -389.60265 -389.60265 0.51914814 0.21458712 0.37432316 0.96853413 -389.60265 0 803400 -389.60265 -389.60265 0.011553872 0.0097497636 0.017045775 0.0078660777 -389.60265 0 803500 -389.60265 -389.60265 -0.00046659606 -1.6702507e-05 -0.0023905687 0.001007483 -389.60265 0 803600 -389.60265 -389.60265 0.00031132905 0.00067067698 0.00026014534 3.1648267e-06 -389.60265 0 803700 -389.60265 -389.60265 -2.2908858e-05 -2.3539054e-05 -2.5250156e-05 -1.9937363e-05 -389.60265 0 803800 -389.60265 -389.60265 -1.4624444e-09 -2.0122751e-10 -1.4464505e-09 -2.7396553e-09 -389.60265 0 803853 -389.60265 -389.60265 -2.5965729e-10 7.9041168e-10 -6.5562156e-10 -9.13762e-10 -389.60265 0 Loop time of 0.78748 on 1 procs for 837 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 = -389.602632867 -389.602650278 -389.602650278 Force two-norm initial, final = 0.0492194 2.2097e-12 Force max component initial, final = 0.0357832 1.09984e-12 Final line search alpha, max atom move = 1 1.09984e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69452 | 0.69452 | 0.69452 | 0.0 | 88.20 Neigh | 0.0031984 | 0.0031984 | 0.0031984 | 0.0 | 0.41 Comm | 0.021275 | 0.021275 | 0.021275 | 0.0 | 2.70 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.09 Other | | 0.06761 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 803853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803853 -389.57748 -389.57748 67.694728 26.99002 42.705361 133.3888 -389.57748 0 803900 -389.57768 -389.57768 -5.310758 -10.218822 -12.599788 6.8863355 -389.57768 0 804000 -389.57769 -389.57769 -0.2485496 -0.24306205 -0.22828596 -0.27430079 -389.57769 0 804100 -389.57769 -389.57769 0.057484995 0.02812015 0.10770736 0.036627475 -389.57769 0 804200 -389.57769 -389.57769 -0.00070460461 -0.00064140535 -0.00076461812 -0.00070779037 -389.57769 0 804300 -389.57769 -389.57769 9.2975653e-07 1.0559518e-06 7.0029198e-07 1.0330258e-06 -389.57769 0 804400 -389.57769 -389.57769 2.7330777e-09 1.0658217e-09 6.0877033e-09 1.0457082e-09 -389.57769 0 804500 -389.57769 -389.57769 -8.9563334e-10 -5.0705613e-10 -4.4747735e-09 2.2949296e-09 -389.57769 0 804542 -389.57769 -389.57769 5.0484735e-10 -1.2467738e-10 -1.6194168e-10 1.8011611e-09 -389.57769 0 Loop time of 0.668148 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.577484374 -389.577686164 -389.577686164 Force two-norm initial, final = 0.176155 3.50805e-12 Force max component initial, final = 0.160557 2.16791e-12 Final line search alpha, max atom move = 1 2.16791e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57402 | 0.57402 | 0.57402 | 0.0 | 85.91 Neigh | 0.018501 | 0.018501 | 0.018501 | 0.0 | 2.77 Comm | 0.018745 | 0.018745 | 0.018745 | 0.0 | 2.81 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.11 Other | | 0.05602 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 42 Dangerous builds = 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 : 804542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804542 -389.54044 -389.54044 111.03235 58.998261 53.576532 220.52225 -389.54044 0 804600 -389.54092 -389.54092 -2.5814282 2.05405 -8.1469031 -1.6514314 -389.54092 0 804700 -389.54094 -389.54094 -0.32144514 -0.8334204 0.29639839 -0.42731341 -389.54094 0 804800 -389.54094 -389.54094 -0.032048151 -0.040592072 -0.005966847 -0.049585535 -389.54094 0 804900 -389.54094 -389.54094 1.5868037e-05 0.0001595211 0.00025191174 -0.00036382873 -389.54094 0 805000 -389.54094 -389.54094 7.4559329e-09 -7.6715573e-07 -4.3171937e-07 1.2212429e-06 -389.54094 0 805100 -389.54094 -389.54094 -4.2076965e-09 -8.3414312e-09 -9.8044387e-09 5.5227804e-09 -389.54094 0 805121 -389.54094 -389.54094 -3.3012256e-09 -5.8841046e-09 -3.8794576e-09 -1.4011454e-10 -389.54094 0 Loop time of 0.581548 on 1 procs for 579 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.54043519 -389.540943065 -389.540943065 Force two-norm initial, final = 0.28832 9.42979e-12 Force max component initial, final = 0.265461 7.08438e-12 Final line search alpha, max atom move = 1 7.08438e-12 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49452 | 0.49452 | 0.49452 | 0.0 | 85.03 Neigh | 0.01944 | 0.01944 | 0.01944 | 0.0 | 3.34 Comm | 0.016495 | 0.016495 | 0.016495 | 0.0 | 2.84 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.09 Other | | 0.05046 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 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 : 805121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805121 -389.49711 -389.49711 142.33102 83.168954 56.336978 287.48714 -389.49711 0 805200 -389.49793 -389.49793 1.4906929 -3.9542355 7.8625365 0.56377761 -389.49793 0 805300 -389.49794 -389.49794 0.51380655 0.98503528 0.48060363 0.075780736 -389.49794 0 805400 -389.49794 -389.49794 0.91434382 1.6345505 0.77404124 0.33443975 -389.49794 0 805500 -389.49794 -389.49794 2.7449958 1.8980582 3.8240758 2.5128536 -389.49794 0 805600 -389.49794 -389.49794 -0.0042764742 0.0043595971 0.017229498 -0.034418518 -389.49794 0 805700 -389.49794 -389.49794 2.002267e-05 4.4899762e-05 5.2055346e-05 -3.6887099e-05 -389.49794 0 805800 -389.49794 -389.49794 -2.3115563e-05 -9.7250647e-05 -2.0970174e-05 4.8874133e-05 -389.49794 0 805900 -389.49794 -389.49794 2.3775963e-08 2.7458821e-08 5.2273104e-07 -4.7886197e-07 -389.49794 0 806000 -389.49794 -389.49794 -4.4806789e-08 -2.852495e-08 -7.8234367e-08 -2.7661049e-08 -389.49794 0 806045 -389.49794 -389.49794 1.4094033e-09 9.8490579e-10 1.7923299e-09 1.4509742e-09 -389.49794 0 Loop time of 0.880245 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 = -389.497110996 -389.497940652 -389.497940652 Force two-norm initial, final = 0.373435 4.63683e-12 Force max component initial, final = 0.346127 2.15862e-12 Final line search alpha, max atom move = 1 2.15862e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75496 | 0.75496 | 0.75496 | 0.0 | 85.77 Neigh | 0.025075 | 0.025075 | 0.025075 | 0.0 | 2.85 Comm | 0.02511 | 0.02511 | 0.02511 | 0.0 | 2.85 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.10 Other | | 0.07401 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 806045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806045 -389.45289 -389.45289 160.7879 97.712667 53.470837 331.18021 -389.45289 0 806100 -389.4539 -389.4539 8.1291794 13.077683 5.4307136 5.8791415 -389.4539 0 806200 -389.45396 -389.45396 -0.7554017 -2.0417564 -0.39957219 0.17512346 -389.45396 0 806300 -389.45396 -389.45396 -1.8547946 -1.2750794 -1.1316525 -3.157652 -389.45396 0 806400 -389.45396 -389.45396 -0.45474238 -0.42365689 -0.28798562 -0.65258465 -389.45396 0 806500 -389.45396 -389.45396 -0.026514672 -0.044559605 -0.0013230862 -0.033661324 -389.45396 0 806600 -389.45396 -389.45396 -0.0085448597 0.0020922191 -0.018886585 -0.0088402134 -389.45396 0 806700 -389.45396 -389.45396 -0.0010921959 -0.0037337055 -0.0039840246 0.0044411424 -389.45396 0 806800 -389.45396 -389.45396 -0.00033720982 -0.00097983087 -0.0011792435 0.0011474449 -389.45396 0 806882 -389.45396 -389.45396 3.8561006e-06 -1.1725979e-07 6.6122169e-06 5.0733447e-06 -389.45396 0 Loop time of 0.84489 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452891283 -389.453959239 -389.453959239 Force two-norm initial, final = 0.427497 1.51131e-08 Force max component initial, final = 0.398815 7.96585e-09 Final line search alpha, max atom move = 1 7.96585e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71341 | 0.71341 | 0.71341 | 0.0 | 84.44 Neigh | 0.035628 | 0.035628 | 0.035628 | 0.0 | 4.22 Comm | 0.024416 | 0.024416 | 0.024416 | 0.0 | 2.89 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.09 Other | | 0.07048 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806882 -389.41233 -389.41233 166.93263 101.62887 47.76035 351.40868 -389.41233 0 806900 -389.41323 -389.41323 19.633142 26.041705 22.83948 10.018243 -389.41323 0 807000 -389.41348 -389.41348 0.44056064 -1.2029085 4.6489403 -2.1243499 -389.41348 0 807100 -389.41349 -389.41349 -0.21447008 -0.53601077 0.55895589 -0.66635538 -389.41349 0 807200 -389.41349 -389.41349 -1.0159885 -0.33140911 -1.4709746 -1.2455816 -389.41349 0 807300 -389.41349 -389.41349 -0.00011643419 0.0023440406 0.0013183337 -0.0040116769 -389.41349 0 807400 -389.41349 -389.41349 0.0055854292 0.0053416645 0.0049712932 0.0064433301 -389.41349 0 807500 -389.41349 -389.41349 -5.9679076e-05 -6.2527206e-05 -5.8171961e-05 -5.8338061e-05 -389.41349 0 807600 -389.41349 -389.41349 7.4001248e-09 -1.2774255e-07 1.2953962e-07 2.0403308e-08 -389.41349 0 807681 -389.41349 -389.41349 -1.0596233e-09 2.0038637e-08 1.1956296e-09 -2.4413137e-08 -389.41349 0 Loop time of 0.814142 on 1 procs for 799 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412331246 -389.413486511 -389.413486511 Force two-norm initial, final = 0.45035 4.36759e-11 Force max component initial, final = 0.423278 2.94018e-11 Final line search alpha, max atom move = 1 2.94018e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68795 | 0.68795 | 0.68795 | 0.0 | 84.50 Neigh | 0.03289 | 0.03289 | 0.03289 | 0.0 | 4.04 Comm | 0.023425 | 0.023425 | 0.023425 | 0.0 | 2.88 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.09 Other | | 0.06897 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 81 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 : 807681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807681 -389.37876 -389.37876 159.87526 92.311871 40.402463 346.91146 -389.37876 0 807700 -389.3795 -389.3795 4.5270917 -21.858563 36.074073 -0.63423438 -389.3795 0 807800 -389.37981 -389.37981 1.0417315 1.5154955 0.62910654 0.98059239 -389.37981 0 807900 -389.37982 -389.37982 -0.005986964 0.052735225 -0.18080897 0.11011285 -389.37982 0 808000 -389.37982 -389.37982 0.00050563178 -0.00068103468 0.00038287791 0.0018150521 -389.37982 0 808100 -389.37982 -389.37982 4.4962799e-07 7.846906e-07 -1.017725e-07 6.6596586e-07 -389.37982 0 808169 -389.37982 -389.37982 -2.1254747e-08 -1.1702104e-07 5.3989802e-08 -7.3300043e-10 -389.37982 0 Loop time of 0.478054 on 1 procs for 488 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 = -389.378760933 -389.379817149 -389.379817149 Force two-norm initial, final = 0.43998 2.61433e-10 Force max component initial, final = 0.417973 1.41023e-10 Final line search alpha, max atom move = 1 1.41023e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40227 | 0.40227 | 0.40227 | 0.0 | 84.15 Neigh | 0.022195 | 0.022195 | 0.022195 | 0.0 | 4.64 Comm | 0.013845 | 0.013845 | 0.013845 | 0.0 | 2.90 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.09 Other | | 0.03921 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 808169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808169 -389.35407 -389.35407 141.44791 70.653624 33.474065 320.21604 -389.35407 0 808200 -389.35472 -389.35472 -13.195636 -8.5447015 -19.835108 -11.2071 -389.35472 0 808300 -389.35488 -389.35488 2.1782509 2.0967128 3.0632835 1.3747564 -389.35488 0 808400 -389.35488 -389.35488 1.5169443 1.7097317 0.84897082 1.9921302 -389.35488 0 808500 -389.35488 -389.35488 0.94698383 0.76150376 1.4792445 0.60020327 -389.35488 0 808600 -389.35488 -389.35488 -0.53428528 -0.9032638 -0.21473825 -0.4848538 -389.35488 0 808700 -389.35488 -389.35488 -0.027545172 -0.012489696 -0.080767415 0.010621594 -389.35488 0 808800 -389.35488 -389.35488 -0.019834029 -0.017943089 -0.016741825 -0.024817171 -389.35488 0 808900 -389.35488 -389.35488 -0.015210685 -0.02924259 -0.0085014271 -0.0078880364 -389.35488 0 809000 -389.35488 -389.35488 -1.2114205e-07 -3.2197067e-07 4.9032917e-07 -5.3178465e-07 -389.35488 0 809100 -389.35488 -389.35488 -5.3892552e-09 -2.0619118e-08 -1.8298463e-09 6.2811987e-09 -389.35488 0 809108 -389.35488 -389.35488 5.9612219e-08 8.4634734e-08 4.9814145e-08 4.4387779e-08 -389.35488 0 Loop time of 0.910432 on 1 procs for 939 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 = -389.35406933 -389.354882936 -389.354882936 Force two-norm initial, final = 0.400477 1.30955e-10 Force max component initial, final = 0.385911 1.0202e-10 Final line search alpha, max atom move = 1 1.0202e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77953 | 0.77953 | 0.77953 | 0.0 | 85.62 Neigh | 0.027655 | 0.027655 | 0.027655 | 0.0 | 3.04 Comm | 0.025903 | 0.025903 | 0.025903 | 0.0 | 2.85 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.09 Other | | 0.0763 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 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 : 809108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809108 -389.33896 -389.33896 116.70853 42.042206 29.932785 278.15061 -389.33896 0 809200 -389.33949 -389.33949 -7.7807451 -5.461758 -6.0759897 -11.804487 -389.33949 0 809300 -389.33949 -389.33949 -0.91225662 1.3508854 -1.4405634 -2.6470918 -389.33949 0 809400 -389.33949 -389.33949 0.47158847 0.86745948 -0.30503699 0.85234293 -389.33949 0 809500 -389.33949 -389.33949 0.076385487 0.1057797 0.064053997 0.059322769 -389.33949 0 809600 -389.33949 -389.33949 2.4900866e-05 0.00018373774 0.00011169464 -0.00022072979 -389.33949 0 809700 -389.33949 -389.33949 -1.3223041e-05 -5.2657099e-05 -2.8257807e-05 4.1245782e-05 -389.33949 0 809800 -389.33949 -389.33949 2.7676122e-09 1.3425855e-07 1.6219665e-09 -1.2757768e-07 -389.33949 0 809900 -389.33949 -389.33949 2.2730763e-09 4.1828108e-09 6.7057432e-09 -4.069325e-09 -389.33949 0 809921 -389.33949 -389.33949 -2.9410066e-09 -3.269106e-09 -3.0506873e-09 -2.5032264e-09 -389.33949 0 Loop time of 0.782966 on 1 procs for 813 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 = -389.338964073 -389.339493774 -389.339493774 Force two-norm initial, final = 0.342896 7.15754e-12 Force max component initial, final = 0.335296 3.94155e-12 Final line search alpha, max atom move = 1 3.94155e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66824 | 0.66824 | 0.66824 | 0.0 | 85.35 Neigh | 0.024535 | 0.024535 | 0.024535 | 0.0 | 3.13 Comm | 0.022812 | 0.022812 | 0.022812 | 0.0 | 2.91 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.10 Other | | 0.06642 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 809921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809921 -389.33333 -389.33333 87.816316 9.2691834 28.984863 225.1949 -389.33333 0 810000 -389.33361 -389.33361 9.5619572 16.020647 1.4585053 11.20672 -389.33361 0 810100 -389.33362 -389.33362 0.54761129 0.11345976 1.218693 0.31068112 -389.33362 0 810200 -389.33362 -389.33362 0.17306801 0.43646076 -0.0034171219 0.086160382 -389.33362 0 810300 -389.33362 -389.33362 -0.026724152 -0.17764014 -0.11090926 0.20837695 -389.33362 0 810400 -389.33362 -389.33362 -0.017348102 -0.041872406 -0.040034239 0.029862339 -389.33362 0 810500 -389.33362 -389.33362 -0.0001463447 -0.00025466417 -0.00034016337 0.00015579345 -389.33362 0 810600 -389.33362 -389.33362 1.724699e-05 -9.8530958e-05 -5.3552755e-05 0.00020382468 -389.33362 0 810700 -389.33362 -389.33362 -3.6153216e-06 -2.2653651e-06 -2.5695813e-06 -6.0110185e-06 -389.33362 0 810742 -389.33362 -389.33362 -2.2095397e-09 5.030092e-09 -1.6342313e-08 4.6836018e-09 -389.33362 0 Loop time of 0.793188 on 1 procs for 821 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 = -389.333328319 -389.333620767 -389.333620767 Force two-norm initial, final = 0.275167 2.40507e-11 Force max component initial, final = 0.271515 1.97082e-11 Final line search alpha, max atom move = 1 1.97082e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67684 | 0.67684 | 0.67684 | 0.0 | 85.33 Neigh | 0.025194 | 0.025194 | 0.025194 | 0.0 | 3.18 Comm | 0.022701 | 0.022701 | 0.022701 | 0.0 | 2.86 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.10 Other | | 0.06751 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 810742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810742 -389.33645 -389.33645 57.012847 -24.359838 28.994618 166.40376 -389.33645 0 810800 -389.3366 -389.3366 -0.88812187 -0.18563827 -2.0050144 -0.47371296 -389.3366 0 810900 -389.33661 -389.33661 -0.329255 -0.23418588 -0.32368141 -0.42989771 -389.33661 0 811000 -389.33661 -389.33661 -0.15019741 -0.10601183 -0.28183728 -0.062743122 -389.33661 0 811100 -389.33661 -389.33661 -0.18153923 -0.53084543 0.12822769 -0.14199994 -389.33661 0 811200 -389.33661 -389.33661 -0.17285193 -0.15119495 -0.17787818 -0.18948266 -389.33661 0 811300 -389.33661 -389.33661 -0.006317547 0.0018113998 -0.0081493771 -0.012614664 -389.33661 0 811400 -389.33661 -389.33661 -0.012596239 -0.0213768 0.0023686997 -0.018780615 -389.33661 0 811468 -389.33661 -389.33661 3.465152e-05 -0.00023440415 -1.6305379e-05 0.00035466409 -389.33661 0 Loop time of 0.700645 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336449123 -389.336606023 -389.336606023 Force two-norm initial, final = 0.207644 1.90124e-06 Force max component initial, final = 0.200661 4.70009e-07 Final line search alpha, max atom move = 1 4.70009e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59968 | 0.59968 | 0.59968 | 0.0 | 85.59 Neigh | 0.020083 | 0.020083 | 0.020083 | 0.0 | 2.87 Comm | 0.020059 | 0.020059 | 0.020059 | 0.0 | 2.86 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.10 Other | | 0.06002 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 811468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811468 -389.34713 -389.34713 27.274383 -54.370794 29.009899 107.18404 -389.34713 0 811500 -389.34725 -389.34725 0.95682927 7.3576111 -2.5902665 -1.8968568 -389.34725 0 811600 -389.34726 -389.34726 -0.31032754 -0.25428177 -0.095138521 -0.58156233 -389.34726 0 811700 -389.34726 -389.34726 -0.016093767 -0.014203875 -0.013566425 -0.020511 -389.34726 0 811800 -389.34726 -389.34726 -0.0001762754 -0.00018844617 -0.00024288377 -9.7496263e-05 -389.34726 0 811900 -389.34726 -389.34726 4.7373035e-07 3.2953798e-07 4.4151024e-07 6.5014282e-07 -389.34726 0 812000 -389.34726 -389.34726 -1.4019339e-09 -1.1963665e-08 1.4833743e-08 -7.0758804e-09 -389.34726 0 812021 -389.34726 -389.34726 -6.0304222e-09 -1.4256194e-08 1.5221127e-08 -1.90562e-08 -389.34726 0 Loop time of 0.566549 on 1 procs for 553 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 = -389.347133491 -389.347259319 -389.347259319 Force two-norm initial, final = 0.15374 3.5354e-11 Force max component initial, final = 0.129261 2.29791e-11 Final line search alpha, max atom move = 1 2.29791e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48615 | 0.48615 | 0.48615 | 0.0 | 85.81 Neigh | 0.01403 | 0.01403 | 0.01403 | 0.0 | 2.48 Comm | 0.016151 | 0.016151 | 0.016151 | 0.0 | 2.85 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.11 Other | | 0.0495 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 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 : 812021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812021 -389.36364 -389.36364 1.7864298 -76.310767 29.106494 52.563562 -389.36364 0 812100 -389.36379 -389.36379 -0.032714331 0.016984055 -0.041631762 -0.073495286 -389.36379 0 812200 -389.3638 -389.3638 0.00027485612 0.0030565971 -0.0070055439 0.0047735152 -389.3638 0 812300 -389.3638 -389.3638 7.373706e-06 -0.00017258598 6.4534249e-05 0.00013017285 -389.3638 0 812350 -389.3638 -389.3638 1.6360049e-06 3.5402361e-05 -4.0997878e-05 1.0503532e-05 -389.3638 0 Loop time of 0.340155 on 1 procs for 329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363638894 -389.363795099 -389.363795099 Force two-norm initial, final = 0.125872 6.84896e-08 Force max component initial, final = 0.0920324 4.94409e-08 Final line search alpha, max atom move = 1 4.94409e-08 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29327 | 0.29327 | 0.29327 | 0.0 | 86.22 Neigh | 0.005877 | 0.005877 | 0.005877 | 0.0 | 1.73 Comm | 0.0099015 | 0.0099015 | 0.0099015 | 0.0 | 2.91 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.09 Other | | 0.03074 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812350 -389.38355 -389.38355 -18.25533 -89.270465 28.593545 5.9109289 -389.38355 0 812400 -389.38374 -389.38374 -0.0027434096 -0.05135743 0.035588015 0.0075391865 -389.38374 0 812500 -389.38374 -389.38374 -5.5876168e-05 0.0059140297 -0.011074727 0.0049930688 -389.38374 0 812600 -389.38374 -389.38374 -5.2911707e-06 -0.0010105797 -0.00023083529 0.0012255415 -389.38374 0 812700 -389.38374 -389.38374 -3.6148137e-06 -4.0544186e-05 -1.678473e-05 4.6484475e-05 -389.38374 0 812800 -389.38374 -389.38374 3.6172253e-11 5.0743975e-08 -4.4520548e-08 -6.1149101e-09 -389.38374 0 812900 -389.38374 -389.38374 5.4909529e-09 2.8227074e-09 3.3590303e-09 1.0291121e-08 -389.38374 0 812913 -389.38374 -389.38374 -5.2518776e-09 -1.3624787e-08 -6.118289e-09 3.9874433e-09 -389.38374 0 Loop time of 0.534565 on 1 procs for 563 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 = -389.383548418 -389.383739014 -389.383739014 Force two-norm initial, final = 0.123741 2.11558e-11 Force max component initial, final = 0.107661 1.64334e-11 Final line search alpha, max atom move = 1 1.64334e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46814 | 0.46814 | 0.46814 | 0.0 | 87.57 Neigh | 0.0034072 | 0.0034072 | 0.0034072 | 0.0 | 0.64 Comm | 0.014949 | 0.014949 | 0.014949 | 0.0 | 2.80 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.10 Other | | 0.04739 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812913 -389.40373 -389.40373 -31.104783 -92.540344 28.210924 -28.984928 -389.40373 0 813000 -389.40392 -389.40392 -0.083833059 -0.63492436 -0.3479774 0.73140258 -389.40392 0 813100 -389.40392 -389.40392 -0.073954523 -0.46607613 0.046039132 0.19817343 -389.40392 0 813200 -389.40392 -389.40392 -0.015083987 -0.08667515 -0.0026068292 0.04403002 -389.40392 0 813300 -389.40392 -389.40392 0.0010698718 -4.035128e-06 -0.0005864804 0.0038001311 -389.40392 0 813400 -389.40392 -389.40392 1.2831398e-06 1.0161909e-05 -1.4278754e-05 7.966264e-06 -389.40392 0 813500 -389.40392 -389.40392 -1.2498232e-07 -1.6299579e-07 -1.0790547e-07 -1.0404569e-07 -389.40392 0 813545 -389.40392 -389.40392 9.3809278e-09 9.1430681e-09 1.0122386e-08 8.8773296e-09 -389.40392 0 Loop time of 0.576353 on 1 procs for 632 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 = -389.403729055 -389.40391539 -389.40391539 Force two-norm initial, final = 0.130572 2.1149e-11 Force max component initial, final = 0.111601 1.22055e-11 Final line search alpha, max atom move = 1 1.22055e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50871 | 0.50871 | 0.50871 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015913 | 0.015913 | 0.015913 | 0.0 | 2.76 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.11 Other | | 0.05101 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813545 -389.42048 -389.42048 -32.802753 -82.80811 30.275794 -45.875943 -389.42048 0 813600 -389.42061 -389.42061 1.3163026 2.637816 -1.4151406 2.7262324 -389.42061 0 813700 -389.42061 -389.42061 -0.052105731 0.1599399 -0.16920566 -0.14705143 -389.42061 0 813800 -389.42061 -389.42061 -0.093638982 -0.050032268 -0.11459965 -0.11628503 -389.42061 0 813900 -389.42061 -389.42061 0.34668723 0.35327944 0.33483912 0.35194311 -389.42061 0 813978 -389.42061 -389.42061 -0.018176433 -0.0095651928 -0.030498595 -0.014465512 -389.42061 0 Loop time of 0.4108 on 1 procs for 433 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 = -389.420484554 -389.420612701 -389.420612701 Force two-norm initial, final = 0.125399 4.23978e-05 Force max component initial, final = 0.0998581 3.67728e-05 Final line search alpha, max atom move = 1 3.67728e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36194 | 0.36194 | 0.36194 | 0.0 | 88.11 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.19 Comm | 0.011101 | 0.011101 | 0.011101 | 0.0 | 2.70 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.11 Other | | 0.03649 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 813978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813978 -389.42984 -389.42984 -22.684739 -61.873411 36.673414 -42.854221 -389.42984 0 814000 -389.42988 -389.42988 -1.2266436 -1.7437113 -0.50187946 -1.4343401 -389.42988 0 814100 -389.42988 -389.42988 1.4407141 1.8819096 1.5282405 0.91199225 -389.42988 0 814200 -389.42988 -389.42988 0.93804379 0.85724413 1.3486703 0.60821691 -389.42988 0 814300 -389.42988 -389.42988 0.50737257 0.59455128 0.66145444 0.26611198 -389.42988 0 814400 -389.42988 -389.42988 -0.040487249 -0.03216853 -0.12116984 0.031876622 -389.42988 0 814474 -389.42988 -389.42988 -0.0006031901 -0.00059573298 -0.00063003373 -0.00058380358 -389.42988 0 Loop time of 0.47026 on 1 procs for 496 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 = -389.429837508 -389.429883192 -389.429883192 Force two-norm initial, final = 0.102768 1.33656e-06 Force max component initial, final = 0.0746087 7.5962e-07 Final line search alpha, max atom move = 1 7.5962e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4119 | 0.4119 | 0.4119 | 0.0 | 87.59 Neigh | 0.0025702 | 0.0025702 | 0.0025702 | 0.0 | 0.55 Comm | 0.013144 | 0.013144 | 0.013144 | 0.0 | 2.79 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.11 Other | | 0.04205 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 814474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814474 -389.42797 -389.42797 -2.5474682 -35.122364 47.736032 -20.256072 -389.42797 0 814500 -389.42797 -389.42797 0.30095182 -0.79970822 -0.18038485 1.8829485 -389.42797 0 814600 -389.42797 -389.42797 0.079171796 0.016268555 0.04305549 0.17819134 -389.42797 0 814700 -389.42797 -389.42797 0.17098464 0.24564296 -0.016615202 0.28392616 -389.42797 0 814800 -389.42797 -389.42797 0.037852257 0.0067992895 0.075707897 0.031049583 -389.42797 0 814900 -389.42797 -389.42797 0.00040182992 0.00033990283 0.0002680938 0.00059749314 -389.42797 0 815000 -389.42797 -389.42797 -5.8425042e-05 -8.8326692e-05 -4.3315455e-05 -4.3632979e-05 -389.42797 0 815100 -389.42797 -389.42797 -8.9849519e-09 2.4015837e-07 5.3930538e-08 -3.2104376e-07 -389.42797 0 815153 -389.42797 -389.42797 -2.0575014e-08 -2.1472054e-08 -2.0055921e-08 -2.0197066e-08 -389.42797 0 Loop time of 0.651937 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427967261 -389.42797473 -389.42797473 Force two-norm initial, final = 0.0757971 4.85053e-11 Force max component initial, final = 0.0575592 2.58919e-11 Final line search alpha, max atom move = 1 2.58919e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57439 | 0.57439 | 0.57439 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017929 | 0.017929 | 0.017929 | 0.0 | 2.75 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.10 Other | | 0.05882 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815153 -389.41175 -389.41175 24.89965 -9.2206112 63.161012 20.758551 -389.41175 0 815200 -389.41186 -389.41186 0.93880757 -1.0003678 0.88113176 2.9356587 -389.41186 0 815300 -389.41186 -389.41186 -0.12605628 -0.12919557 -0.15785219 -0.091121077 -389.41186 0 815400 -389.41186 -389.41186 0.0019516142 0.0018491211 0.0019508007 0.0020549206 -389.41186 0 815500 -389.41186 -389.41186 -5.5077195e-05 -4.3189016e-05 -6.0350899e-05 -6.169167e-05 -389.41186 0 815600 -389.41186 -389.41186 -2.6578287e-08 -8.6411102e-08 -4.8479001e-09 1.1524141e-08 -389.41186 0 815684 -389.41186 -389.41186 -1.5252935e-08 -1.3724346e-08 -8.2381859e-09 -2.3796274e-08 -389.41186 0 Loop time of 0.512997 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411751926 -389.411859117 -389.411859117 Force two-norm initial, final = 0.0887558 3.58812e-11 Force max component initial, final = 0.076158 2.8694e-11 Final line search alpha, max atom move = 1 2.8694e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45053 | 0.45053 | 0.45053 | 0.0 | 87.82 Neigh | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.29 Comm | 0.01424 | 0.01424 | 0.01424 | 0.0 | 2.78 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.11 Other | | 0.0461 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 815684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815684 -389.37932 -389.37932 56.629596 8.8416278 82.363057 78.684104 -389.37932 0 815700 -389.37974 -389.37974 0.9498066 3.0749323 0.037093997 -0.26260648 -389.37974 0 815800 -389.37977 -389.37977 0.99708565 0.98086316 1.5259365 0.48445727 -389.37977 0 815900 -389.37977 -389.37977 0.27593032 0.62081547 -0.15556756 0.36254304 -389.37977 0 816000 -389.37977 -389.37977 0.082796133 0.11592129 0.081036114 0.051430992 -389.37977 0 816100 -389.37977 -389.37977 0.00015371371 0.0021444941 -0.0023476426 0.00066428969 -389.37977 0 816200 -389.37977 -389.37977 6.5969602e-07 -1.6945142e-06 4.7497739e-07 3.1986249e-06 -389.37977 0 816300 -389.37977 -389.37977 -8.5450846e-08 -1.9093879e-07 -7.969358e-08 1.4279838e-08 -389.37977 0 816318 -389.37977 -389.37977 2.5631132e-09 2.2272033e-09 4.1649907e-09 1.2971455e-09 -389.37977 0 Loop time of 0.622414 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 = -389.379318463 -389.379773312 -389.379773312 Force two-norm initial, final = 0.155122 1.90689e-11 Force max component initial, final = 0.0993157 5.02226e-12 Final line search alpha, max atom move = 1 5.02226e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53719 | 0.53719 | 0.53719 | 0.0 | 86.31 Neigh | 0.011634 | 0.011634 | 0.011634 | 0.0 | 1.87 Comm | 0.017791 | 0.017791 | 0.017791 | 0.0 | 2.86 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.11 Other | | 0.05497 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 816318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816318 -389.33056 -389.33056 94.057782 22.989967 104.4948 154.68858 -389.33056 0 816400 -389.33174 -389.33174 0.23177373 1.1141503 -1.3158696 0.89704052 -389.33174 0 816500 -389.33175 -389.33175 -0.038225565 -0.020637718 -0.056096062 -0.037942914 -389.33175 0 816600 -389.33175 -389.33175 -0.00081495058 -0.0052260052 0.0028935509 -0.0001123975 -389.33175 0 816700 -389.33175 -389.33175 -1.5410021e-06 6.6944964e-05 -2.3063479e-05 -4.8504491e-05 -389.33175 0 816800 -389.33175 -389.33175 -7.815327e-08 5.9792581e-08 -9.2921584e-08 -2.0133081e-07 -389.33175 0 816859 -389.33175 -389.33175 1.7453028e-09 -1.1668071e-09 1.6215126e-09 4.7812028e-09 -389.33175 0 Loop time of 0.532286 on 1 procs for 541 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 = -389.330564616 -389.331748014 -389.331748014 Force two-norm initial, final = 0.251741 9.37331e-12 Force max component initial, final = 0.186548 5.76601e-12 Final line search alpha, max atom move = 1 5.76601e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45487 | 0.45487 | 0.45487 | 0.0 | 85.46 Neigh | 0.013991 | 0.013991 | 0.013991 | 0.0 | 2.63 Comm | 0.015605 | 0.015605 | 0.015605 | 0.0 | 2.93 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.10 Other | | 0.04722 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 816859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816859 -389.26771 -389.26771 142.88545 51.610308 128.05243 248.99361 -389.26771 0 816900 -389.27005 -389.27005 -77.23841 -142.48642 -20.219196 -69.009615 -389.27005 0 817000 -389.27017 -389.27017 -0.57015298 -0.49357746 -1.0744454 -0.1424361 -389.27017 0 817100 -389.27017 -389.27017 -0.1492294 -0.27751135 -0.18124565 0.011068788 -389.27017 0 817200 -389.27017 -389.27017 -0.081486082 -0.059016134 -0.1331462 -0.052295909 -389.27017 0 817300 -389.27017 -389.27017 0.020573539 0.022247302 0.020368492 0.019104825 -389.27017 0 817400 -389.27017 -389.27017 5.1805924e-05 2.8135364e-05 6.658609e-05 6.0696317e-05 -389.27017 0 817471 -389.27017 -389.27017 -0.00011471934 -0.00011068044 -0.00010116071 -0.00013231686 -389.27017 0 Loop time of 0.57426 on 1 procs for 612 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 = -389.267713923 -389.270171912 -389.270171912 Force two-norm initial, final = 0.374256 2.46781e-07 Force max component initial, final = 0.300332 1.59599e-07 Final line search alpha, max atom move = 1 1.59599e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49195 | 0.49195 | 0.49195 | 0.0 | 85.67 Neigh | 0.015858 | 0.015858 | 0.015858 | 0.0 | 2.76 Comm | 0.016532 | 0.016532 | 0.016532 | 0.0 | 2.88 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.09 Other | | 0.04925 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 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 : 817471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817471 -389.19586 -389.19586 201.26215 98.719927 150.3925 354.67404 -389.19586 0 817500 -389.19991 -389.19991 -4.8848291 0.18413192 -3.6658357 -11.172783 -389.19991 0 817600 -389.20024 -389.20024 -1.225919 -0.16462253 -3.2163398 -0.29679452 -389.20024 0 817700 -389.20025 -389.20025 -0.90141191 0.039415119 -1.1334889 -1.6101619 -389.20025 0 817800 -389.20025 -389.20025 -0.32990317 -0.24652445 -0.33344605 -0.40973901 -389.20025 0 817900 -389.20025 -389.20025 -0.019299989 -0.024870338 0.0042884651 -0.037318095 -389.20025 0 818000 -389.20025 -389.20025 -0.005861517 -0.005386224 -0.0064458472 -0.0057524798 -389.20025 0 818100 -389.20025 -389.20025 -0.00065350801 -0.0006255915 -0.00066967661 -0.00066525591 -389.20025 0 818200 -389.20025 -389.20025 -1.0284593e-06 -1.3210477e-06 -1.8730718e-06 1.0874163e-07 -389.20025 0 818300 -389.20025 -389.20025 5.629032e-08 7.4570687e-08 4.8251178e-08 4.6049095e-08 -389.20025 0 818310 -389.20025 -389.20025 -2.6537265e-09 -2.9538961e-09 -2.1344071e-09 -2.8728764e-09 -389.20025 0 Loop time of 0.815324 on 1 procs for 839 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 = -389.195859469 -389.200246371 -389.200246371 Force two-norm initial, final = 0.514958 6.80741e-12 Force max component initial, final = 0.427931 3.56627e-12 Final line search alpha, max atom move = 1 3.56627e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69496 | 0.69496 | 0.69496 | 0.0 | 85.24 Neigh | 0.026567 | 0.026567 | 0.026567 | 0.0 | 3.26 Comm | 0.023446 | 0.023446 | 0.023446 | 0.0 | 2.88 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.10 Other | | 0.06937 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 818310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818310 -389.12298 -389.12298 262.83109 159.79098 167.86868 460.8336 -389.12298 0 818400 -389.12982 -389.12982 -54.746377 -91.404335 -11.226267 -61.60853 -389.12982 0 818500 -389.12986 -389.12986 -0.20197637 0.25845497 -0.31607839 -0.5483057 -389.12986 0 818600 -389.12986 -389.12986 -0.036967421 -0.072009621 -0.027161672 -0.01173097 -389.12986 0 818623 -389.12986 -389.12986 -0.0031318742 -0.0038108413 -0.020511728 0.014926946 -389.12986 0 Loop time of 0.313794 on 1 procs for 313 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 = -389.122979681 -389.12986203 -389.12986203 Force two-norm initial, final = 0.660065 3.29437e-05 Force max component initial, final = 0.556268 2.4771e-05 Final line search alpha, max atom move = 1 2.4771e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25484 | 0.25484 | 0.25484 | 0.0 | 81.21 Neigh | 0.023475 | 0.023475 | 0.023475 | 0.0 | 7.48 Comm | 0.0096035 | 0.0096035 | 0.0096035 | 0.0 | 3.06 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.09 Other | | 0.02554 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 818623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818623 -389.05894 -389.05894 319.3506 228.34176 176.38319 553.32683 -389.05894 0 818700 -389.06806 -389.06806 14.95986 13.697744 16.412143 14.769694 -389.06806 0 818800 -389.06839 -389.06839 0.86682484 1.2902004 0.5341813 0.77609278 -389.06839 0 818900 -389.0684 -389.0684 0.466662 0.47639635 0.42458039 0.49900926 -389.0684 0 819000 -389.0684 -389.0684 0.030982851 0.031953322 0.029926484 0.031068747 -389.0684 0 819100 -389.0684 -389.0684 -0.00019443027 0.00013839198 -0.00040632993 -0.00031535285 -389.0684 0 819200 -389.0684 -389.0684 1.3882128e-05 2.4695096e-05 1.3125083e-05 3.8262053e-06 -389.0684 0 819300 -389.0684 -389.0684 -9.8016408e-09 -2.2822848e-09 -7.1320233e-09 -1.9990614e-08 -389.0684 0 819395 -389.0684 -389.0684 2.5142286e-09 4.1513232e-09 3.8360036e-09 -4.4464076e-10 -389.0684 0 Loop time of 0.802271 on 1 procs for 772 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.058936284 -389.068397893 -389.068397893 Force two-norm initial, final = 0.790957 7.34788e-12 Force max component initial, final = 0.668333 5.01862e-12 Final line search alpha, max atom move = 1 5.01862e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67055 | 0.67055 | 0.67055 | 0.0 | 83.58 Neigh | 0.03933 | 0.03933 | 0.03933 | 0.0 | 4.90 Comm | 0.023462 | 0.023462 | 0.023462 | 0.0 | 2.92 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.10 Other | | 0.06802 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819395 -389.01301 -389.01301 360.20407 293.36048 172.49329 614.75845 -389.01301 0 819400 -389.01913 -389.01913 -162.36301 -136.67493 -236.09933 -114.31476 -389.01913 0 819500 -389.02399 -389.02399 0.8829129 5.5064091 -4.2171238 1.3594534 -389.02399 0 819600 -389.02412 -389.02412 2.9719945 4.8020924 3.2829121 0.83097899 -389.02412 0 819700 -389.02412 -389.02412 0.09907315 0.37319614 -0.1575413 0.081564613 -389.02412 0 819800 -389.02412 -389.02412 -0.0070392783 0.058849251 -0.4577377 0.37777061 -389.02412 0 819900 -389.02412 -389.02412 0.015236373 0.017216802 0.015703373 0.012788944 -389.02412 0 820000 -389.02412 -389.02412 1.1312251e-06 -4.0777676e-06 -1.7351016e-05 2.4822459e-05 -389.02412 0 820100 -389.02412 -389.02412 3.2736318e-07 1.1848656e-06 -9.9639466e-07 7.9361858e-07 -389.02412 0 820200 -389.02412 -389.02412 -4.3826174e-08 -7.157211e-09 -1.3203123e-07 7.7099161e-09 -389.02412 0 820205 -389.02412 -389.02412 9.7016014e-09 -3.2731308e-09 2.2120415e-08 1.025752e-08 -389.02412 0 Loop time of 0.81962 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 = -389.013012675 -389.024123604 -389.024123604 Force two-norm initial, final = 0.883702 5.11249e-11 Force max component initial, final = 0.743126 2.67639e-11 Final line search alpha, max atom move = 1 2.67639e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67332 | 0.67332 | 0.67332 | 0.0 | 82.15 Neigh | 0.053905 | 0.053905 | 0.053905 | 0.0 | 6.58 Comm | 0.024528 | 0.024528 | 0.024528 | 0.0 | 2.99 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.09 Other | | 0.06693 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820205 -389.01974 -389.01974 71.453515 21.675739 65.447042 127.23776 -389.01974 0 820300 -389.02005 -389.02005 1.2400029 0.856368 -1.6352596 4.4989002 -389.02005 0 820400 -389.02006 -389.02006 1.8876915 2.3772758 -0.50476982 3.7905686 -389.02006 0 820500 -389.02006 -389.02006 0.91709451 0.11039443 2.1430628 0.4978263 -389.02006 0 820600 -389.02006 -389.02006 0.1231347 0.11456764 0.13458235 0.12025411 -389.02006 0 820700 -389.02006 -389.02006 0.031047748 0.077114877 0.030521128 -0.01449276 -389.02006 0 820800 -389.02006 -389.02006 0.023189044 0.025725682 0.022842772 0.020998676 -389.02006 0 820900 -389.02006 -389.02006 0.04334744 0.046553472 0.056831765 0.026657084 -389.02006 0 820951 -389.02006 -389.02006 2.4039532e-05 0.00097551964 -0.00086603713 -3.7363914e-05 -389.02006 0 Loop time of 0.748484 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019744233 -389.020059486 -389.020059486 Force two-norm initial, final = 0.178537 1.66661e-06 Force max component initial, final = 0.153947 1.18056e-06 Final line search alpha, max atom move = 1 1.18056e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63735 | 0.63735 | 0.63735 | 0.0 | 85.15 Neigh | 0.024579 | 0.024579 | 0.024579 | 0.0 | 3.28 Comm | 0.02141 | 0.02141 | 0.02141 | 0.0 | 2.86 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.09 Other | | 0.06431 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 820951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820951 -388.98908 -388.98908 382.7699 345.95553 162.6513 639.70287 -388.98908 0 821000 -388.99935 -388.99935 44.783694 184.92082 -86.02501 35.455271 -388.99935 0 821100 -388.99997 -388.99997 3.4934298 6.2727724 -0.61541204 4.8229291 -388.99997 0 821200 -388.99999 -388.99999 2.9161006 2.7152859 0.14303812 5.8899778 -388.99999 0 821300 -388.99999 -388.99999 3.1411347 1.8666457 0.95814704 6.5986113 -388.99999 0 821400 -389 -389 2.4240613 3.4056466 1.1527725 2.7137647 -389 0 821500 -389 -389 0.55440626 -0.35849887 0.80978399 1.2119336 -389 0 821600 -389 -389 0.81466865 0.81803703 1.1996822 0.4262867 -389 0 821700 -389 -389 0.087850407 0.22486172 0.1423013 -0.1036118 -389 0 821800 -389 -389 0.11490864 0.09206331 0.1343504 0.11831221 -389 0 821900 -389 -389 0.0066153756 -0.06170175 0.025796097 0.055751779 -389 0 822000 -389 -389 -0.013392797 -0.042592208 -0.0088657862 0.011279603 -389 0 822062 -389 -389 -8.5096394e-06 -4.3628769e-05 -4.017785e-05 5.8277701e-05 -389 0 Loop time of 1.12992 on 1 procs for 1111 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 = -388.989076949 -389.000004694 -389.000004694 Force two-norm initial, final = 0.930778 2.38368e-07 Force max component initial, final = 0.774118 7.05247e-08 Final line search alpha, max atom move = 1 7.05247e-08 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94697 | 0.94697 | 0.94697 | 0.0 | 83.81 Neigh | 0.053749 | 0.053749 | 0.053749 | 0.0 | 4.76 Comm | 0.033022 | 0.033022 | 0.033022 | 0.0 | 2.92 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.10 Other | | 0.09482 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 822062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822062 -388.99046 -388.99046 362.17458 358.01126 133.26948 595.243 -388.99046 0 822100 -388.99801 -388.99801 44.436239 66.990393 26.65285 39.665475 -388.99801 0 822200 -388.99886 -388.99886 3.5784051 9.5350901 0.095197958 1.1049272 -388.99886 0 822300 -388.99886 -388.99886 0.096276812 0.39252082 -0.12674957 0.023059182 -388.99886 0 822400 -388.99886 -388.99886 -0.095662605 -0.57324948 0.37068461 -0.084422944 -388.99886 0 822500 -388.99886 -388.99886 -0.033310523 -0.14972315 0.17278938 -0.1229978 -388.99886 0 822600 -388.99886 -388.99886 -0.014446231 -0.041337384 -0.011842463 0.009841154 -388.99886 0 822700 -388.99886 -388.99886 0.028204696 0.071972788 0.014782009 -0.0021407098 -388.99886 0 822800 -388.99886 -388.99886 -0.0027774952 -0.0030875695 -0.0016171724 -0.0036277438 -388.99886 0 822900 -388.99886 -388.99886 -7.0004511e-06 0.00010970802 -0.00019729353 6.6584156e-05 -388.99886 0 823000 -388.99886 -388.99886 -3.0488845e-07 -3.1934062e-07 -3.402822e-07 -2.5504253e-07 -388.99886 0 823100 -388.99886 -388.99886 1.8370266e-08 1.2298514e-08 2.6728638e-08 1.6083647e-08 -388.99886 0 823106 -388.99886 -388.99886 2.4734358e-09 5.2232717e-11 6.7039812e-09 6.6409356e-10 -388.99886 0 Loop time of 1.05854 on 1 procs for 1044 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 = -388.9904603 -388.998861586 -388.998861586 Force two-norm initial, final = 0.879185 1.48237e-11 Force max component initial, final = 0.720984 8.12824e-12 Final line search alpha, max atom move = 1 8.12824e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89298 | 0.89298 | 0.89298 | 0.0 | 84.36 Neigh | 0.043403 | 0.043403 | 0.043403 | 0.0 | 4.10 Comm | 0.030792 | 0.030792 | 0.030792 | 0.0 | 2.91 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.10 Other | | 0.09011 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 823106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823106 -389.00479 -389.00479 315.15714 335.74398 99.731572 509.99588 -389.00479 0 823200 -389.01008 -389.01008 -9.5546532 -13.999543 -7.8478126 -6.8166039 -389.01008 0 823300 -389.01018 -389.01018 2.9251375 0.58554327 3.754598 4.4352711 -389.01018 0 823400 -389.01018 -389.01018 1.6215667 0.81315024 1.0032061 3.0483436 -389.01018 0 823500 -389.01018 -389.01018 0.8105272 0.93614453 0.86245661 0.63298047 -389.01018 0 823600 -389.01018 -389.01018 0.057657823 0.095994932 -0.056842649 0.13382119 -389.01018 0 823700 -389.01018 -389.01018 0.020003973 0.016208751 0.030762203 0.013040964 -389.01018 0 823800 -389.01018 -389.01018 0.028241038 -0.0047822681 0.034793291 0.05471209 -389.01018 0 823900 -389.01018 -389.01018 4.5897334e-05 0.00069108471 -0.00079455483 0.00024116212 -389.01018 0 824000 -389.01018 -389.01018 5.8759796e-05 3.9490381e-05 7.1115414e-05 6.5673593e-05 -389.01018 0 824100 -389.01018 -389.01018 4.3563892e-08 -5.9318636e-08 -9.0886346e-07 1.0988738e-06 -389.01018 0 824177 -389.01018 -389.01018 4.3461283e-08 4.7605285e-08 1.0772456e-08 7.2006106e-08 -389.01018 0 Loop time of 1.04756 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004792104 -389.010181261 -389.010181261 Force two-norm initial, final = 0.766363 1.05713e-10 Force max component initial, final = 0.618226 8.72888e-11 Final line search alpha, max atom move = 1 8.72888e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88794 | 0.88794 | 0.88794 | 0.0 | 84.76 Neigh | 0.037872 | 0.037872 | 0.037872 | 0.0 | 3.62 Comm | 0.030575 | 0.030575 | 0.030575 | 0.0 | 2.92 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.10 Other | | 0.08997 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 824177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824177 -389.02402 -389.02402 252.04199 286.92487 67.202568 401.99852 -389.02402 0 824200 -389.02662 -389.02662 -8.1298462 -2.9521029 -8.3740999 -13.063336 -389.02662 0 824300 -389.02697 -389.02697 -0.25390405 -0.68101746 1.044123 -1.1248177 -389.02697 0 824400 -389.02698 -389.02698 -0.46157397 -0.76186865 -0.33812258 -0.28473067 -389.02698 0 824500 -389.02698 -389.02698 -0.60650315 -0.55667493 -0.22656013 -1.0362744 -389.02698 0 824600 -389.02698 -389.02698 -0.30330183 -0.10147656 -0.53478095 -0.27364799 -389.02698 0 824700 -389.02698 -389.02698 -0.017523917 0.0087937073 0.080558263 -0.14192372 -389.02698 0 824800 -389.02698 -389.02698 0.02322748 -0.0035722669 -0.034889086 0.10814379 -389.02698 0 824900 -389.02698 -389.02698 0.032572246 0.0056440755 0.078096704 0.013975958 -389.02698 0 825000 -389.02698 -389.02698 0.00069998172 0.012451379 0.0026222326 -0.012973666 -389.02698 0 825100 -389.02698 -389.02698 8.1725206e-05 0.00025495181 0.00027593015 -0.00028570633 -389.02698 0 825200 -389.02698 -389.02698 1.7150958e-05 6.3102203e-05 7.553107e-05 -8.71804e-05 -389.02698 0 825300 -389.02698 -389.02698 -6.2710137e-08 -2.196837e-10 1.5817078e-08 -2.0372781e-07 -389.02698 0 825355 -389.02698 -389.02698 2.9887616e-08 2.5243429e-08 3.8467811e-08 2.5951608e-08 -389.02698 0 Loop time of 1.15199 on 1 procs for 1178 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.024024458 -389.026978309 -389.026978309 Force two-norm initial, final = 0.615916 1.14014e-10 Force max component initial, final = 0.487617 4.66908e-11 Final line search alpha, max atom move = 1 4.66908e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98829 | 0.98829 | 0.98829 | 0.0 | 85.79 Neigh | 0.03035 | 0.03035 | 0.03035 | 0.0 | 2.63 Comm | 0.032744 | 0.032744 | 0.032744 | 0.0 | 2.84 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.10 Other | | 0.09925 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 825355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825355 -389.04207 -389.04207 180.25048 219.57655 37.619665 283.55522 -389.04207 0 825400 -389.04334 -389.04334 9.5667805 40.587729 -36.443823 24.556435 -389.04334 0 825500 -389.04342 -389.04342 -0.68120018 0.1476863 -1.9470379 -0.24424898 -389.04342 0 825600 -389.04342 -389.04342 -0.085784355 -0.076186644 -0.067414205 -0.11375222 -389.04342 0 825700 -389.04342 -389.04342 0.00015990205 -0.0018509922 0.0054555082 -0.0031248099 -389.04342 0 825745 -389.04342 -389.04342 1.8985022e-05 -0.00014736307 7.279115e-05 0.00013152698 -389.04342 0 Loop time of 0.415084 on 1 procs for 390 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 = -389.04207257 -389.043416439 -389.043416439 Force two-norm initial, final = 0.444902 3.5231e-06 Force max component initial, final = 0.344104 8.96034e-07 Final line search alpha, max atom move = 1 8.96034e-07 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34017 | 0.34017 | 0.34017 | 0.0 | 81.95 Neigh | 0.026595 | 0.026595 | 0.026595 | 0.0 | 6.41 Comm | 0.012434 | 0.012434 | 0.012434 | 0.0 | 3.00 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.09 Other | | 0.03542 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19374 ave 19374 max 19374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19374 Ave neighs/atom = 167.017 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825745 -389.05485 -389.05485 107.71119 144.19792 11.815911 167.11972 -389.05485 0 825800 -389.05529 -389.05529 -1.4958713 -0.47386019 -3.0062585 -1.0074952 -389.05529 0 825900 -389.0553 -389.0553 1.7929568 3.0717099 2.9102723 -0.60311174 -389.0553 0 826000 -389.0553 -389.0553 1.3838042 2.7848938 0.3356521 1.0308665 -389.0553 0 826100 -389.0553 -389.0553 0.093366653 0.30785659 -0.046402336 0.018645701 -389.0553 0 826200 -389.0553 -389.0553 -0.026698531 0.0011246039 -0.057462763 -0.023757435 -389.0553 0 826300 -389.0553 -389.0553 -0.0010872982 -0.0011990647 0.0010803503 -0.0031431803 -389.0553 0 826400 -389.0553 -389.0553 2.4510633e-05 2.7324532e-05 2.0410237e-05 2.5797129e-05 -389.0553 0 826500 -389.0553 -389.0553 -4.0524595e-08 -4.4116826e-08 -6.0283052e-08 -1.7173906e-08 -389.0553 0 826507 -389.0553 -389.0553 -2.4845793e-08 -2.1299159e-08 -2.655859e-08 -2.667963e-08 -389.0553 0 Loop time of 0.728005 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.054854929 -389.055302655 -389.055302655 Force two-norm initial, final = 0.272374 5.3331e-11 Force max component initial, final = 0.202867 3.23869e-11 Final line search alpha, max atom move = 1 3.23869e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62707 | 0.62707 | 0.62707 | 0.0 | 86.14 Neigh | 0.017064 | 0.017064 | 0.017064 | 0.0 | 2.34 Comm | 0.020563 | 0.020563 | 0.020563 | 0.0 | 2.82 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.09 Other | | 0.06248 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 166.81 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826507 -389.06005 -389.06005 38.746269 67.874855 -10.852607 59.216558 -389.06005 0 826600 -389.06011 -389.06011 -0.18877065 -0.24429035 -0.08501727 -0.23700433 -389.06011 0 826700 -389.06011 -389.06011 -0.092565081 -0.12859006 -0.057691308 -0.091413876 -389.06011 0 826800 -389.06011 -389.06011 0.0012466666 -0.027359966 0.016099561 0.015000404 -389.06011 0 826900 -389.06011 -389.06011 -0.017754006 -0.018867237 -0.018153674 -0.016241107 -389.06011 0 827000 -389.06011 -389.06011 -1.7768044e-05 -2.1550275e-05 -1.486504e-05 -1.6888818e-05 -389.06011 0 827100 -389.06011 -389.06011 -9.9758669e-08 -1.2512666e-07 8.7514558e-08 -2.6166391e-07 -389.06011 0 827120 -389.06011 -389.06011 -1.0965732e-07 -1.3290814e-07 -9.7325085e-08 -9.873873e-08 -389.06011 0 Loop time of 0.556263 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060048373 -389.060105586 -389.060105586 Force two-norm initial, final = 0.111379 2.37256e-10 Force max component initial, final = 0.0824075 1.61364e-10 Final line search alpha, max atom move = 1 1.61364e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48641 | 0.48641 | 0.48641 | 0.0 | 87.44 Neigh | 0.0059752 | 0.0059752 | 0.0059752 | 0.0 | 1.07 Comm | 0.015387 | 0.015387 | 0.015387 | 0.0 | 2.77 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.10 Other | | 0.04784 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 166.81 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 : 827120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827120 -389.05677 -389.05677 -27.918368 -8.3917732 -32.074574 -43.288757 -389.05677 0 827200 -389.0568 -389.0568 -0.33023986 -0.16880858 -0.24203337 -0.57987762 -389.0568 0 827300 -389.0568 -389.0568 -0.15280906 0.023001143 -0.11331977 -0.36810855 -389.0568 0 827400 -389.0568 -389.0568 -0.090367555 0.03480163 -0.076760946 -0.22914335 -389.0568 0 827500 -389.0568 -389.0568 -0.00056013498 0.0060867076 0.00082215791 -0.0085892705 -389.0568 0 827600 -389.0568 -389.0568 -8.9257412e-06 3.0364966e-05 -2.8247261e-05 -2.8894928e-05 -389.0568 0 827611 -389.0568 -389.0568 9.2852743e-07 1.4062367e-06 1.9223849e-07 1.1871071e-06 -389.0568 0 Loop time of 0.465731 on 1 procs for 491 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 = -389.056774504 -389.056804166 -389.056804166 Force two-norm initial, final = 0.0672937 6.90997e-09 Force max component initial, final = 0.0525604 1.70732e-09 Final line search alpha, max atom move = 1 1.70732e-09 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40733 | 0.40733 | 0.40733 | 0.0 | 87.46 Neigh | 0.004617 | 0.004617 | 0.004617 | 0.0 | 0.99 Comm | 0.01283 | 0.01283 | 0.01283 | 0.0 | 2.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.09 Other | | 0.04042 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 827611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827611 -389.04547 -389.04547 -94.270567 -84.446743 -53.585463 -144.77949 -389.04547 0 827700 -389.0458 -389.0458 0.76823538 2.0636861 0.27958641 -0.038566388 -389.0458 0 827800 -389.04581 -389.04581 -0.064495956 -0.099295531 -0.079565616 -0.014626722 -389.04581 0 827900 -389.04581 -389.04581 -0.030653016 -0.10006006 -0.056070506 0.064171517 -389.04581 0 828000 -389.04581 -389.04581 4.8231004e-06 -6.5405864e-05 6.0893445e-05 1.8981719e-05 -389.04581 0 828100 -389.04581 -389.04581 -9.8304042e-07 -1.5359211e-06 -1.4965871e-06 8.338695e-08 -389.04581 0 828200 -389.04581 -389.04581 7.4832907e-08 9.938039e-08 6.8859673e-08 5.6258657e-08 -389.04581 0 828294 -389.04581 -389.04581 -1.3643183e-09 3.5289906e-09 3.1004805e-10 -7.9319935e-09 -389.04581 0 Loop time of 0.670634 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 = -389.04546829 -389.045809965 -389.045809965 Force two-norm initial, final = 0.217411 1.06859e-11 Force max component initial, final = 0.175781 9.63032e-12 Final line search alpha, max atom move = 1 9.63032e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57377 | 0.57377 | 0.57377 | 0.0 | 85.56 Neigh | 0.019924 | 0.019924 | 0.019924 | 0.0 | 2.97 Comm | 0.019167 | 0.019167 | 0.019167 | 0.0 | 2.86 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.10 Other | | 0.05702 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19367 Ave neighs/atom = 166.957 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 : 828294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828294 -389.02796 -389.02796 -162.30333 -160.12753 -77.107391 -249.67508 -389.02796 0 828300 -389.02858 -389.02858 -81.072512 -50.078409 -116.97798 -76.161145 -389.02858 0 828400 -389.02904 -389.02904 0.98900375 4.8238953 -0.77577673 -1.0811074 -389.02904 0 828500 -389.02905 -389.02905 0.38548405 -0.14565069 1.2031057 0.098997167 -389.02905 0 828600 -389.02905 -389.02905 0.80676817 0.61049483 0.25603401 1.5537757 -389.02905 0 828700 -389.02905 -389.02905 -0.024783488 0.19119064 -0.00052554971 -0.26501555 -389.02905 0 828800 -389.02905 -389.02905 -0.00010712539 0.00059178271 0.0011582229 -0.0020713818 -389.02905 0 828900 -389.02905 -389.02905 1.1058207e-05 0.00011805373 3.786981e-05 -0.00012274892 -389.02905 0 829000 -389.02905 -389.02905 8.9577484e-07 2.1969749e-06 3.2996572e-07 1.6038393e-07 -389.02905 0 829097 -389.02905 -389.02905 -2.1673714e-08 -8.5741224e-08 9.6112107e-09 1.1108871e-08 -389.02905 0 Loop time of 0.793485 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027958792 -389.029046207 -389.029046207 Force two-norm initial, final = 0.378498 1.0696e-10 Force max component initial, final = 0.303091 1.04063e-10 Final line search alpha, max atom move = 1 1.04063e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68065 | 0.68065 | 0.68065 | 0.0 | 85.78 Neigh | 0.021399 | 0.021399 | 0.021399 | 0.0 | 2.70 Comm | 0.022421 | 0.022421 | 0.022421 | 0.0 | 2.83 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.10 Other | | 0.06808 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 829097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829097 -389.00771 -389.00771 -232.1191 -232.95926 -103.38356 -360.01448 -389.00771 0 829100 -389.00785 -389.00785 209.16215 225.54826 108.19984 293.73834 -389.00785 0 829200 -389.01016 -389.01016 -2.1385748 0.3717523 -5.6115876 -1.1758892 -389.01016 0 829300 -389.01019 -389.01019 0.051651341 -0.049499478 0.10309898 0.10135452 -389.01019 0 829400 -389.0102 -389.0102 0.012612999 0.29602799 0.016591245 -0.27478024 -389.0102 0 829500 -389.0102 -389.0102 0.10201336 -0.034088516 0.1418707 0.1982579 -389.0102 0 829600 -389.0102 -389.0102 0.0040863405 0.0040809795 0.00077154259 0.0074064996 -389.0102 0 829700 -389.0102 -389.0102 0.0076720193 0.0074770443 0.010224121 0.0053148931 -389.0102 0 829800 -389.0102 -389.0102 0.00053466991 6.0723374e-05 0.0018604078 -0.00031712142 -389.0102 0 829900 -389.0102 -389.0102 -5.1814384e-07 2.9537947e-07 -1.5154815e-06 -3.3432954e-07 -389.0102 0 829976 -389.0102 -389.0102 -1.465968e-08 -1.518907e-08 -2.3731415e-08 -5.0585555e-09 -389.0102 0 Loop time of 0.840512 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007708719 -389.010195125 -389.010195125 Force two-norm initial, final = 0.544809 3.49974e-11 Force max component initial, final = 0.436913 2.87851e-11 Final line search alpha, max atom move = 1 2.87851e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71008 | 0.71008 | 0.71008 | 0.0 | 84.48 Neigh | 0.033889 | 0.033889 | 0.033889 | 0.0 | 4.03 Comm | 0.024544 | 0.024544 | 0.024544 | 0.0 | 2.92 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.10 Other | | 0.071 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829976 -388.99025 -388.99025 -302.53676 -298.02845 -132.56167 -477.02017 -388.99025 0 830000 -388.99441 -388.99441 -9.1184219 22.646308 -54.501093 4.4995185 -388.99441 0 830100 -388.9951 -388.9951 -10.271187 2.381035 -10.470467 -22.72413 -388.9951 0 830200 -388.99514 -388.99514 0.028098265 -0.22441665 0.06920303 0.23950841 -388.99514 0 830300 -388.99514 -388.99514 0.17267182 0.55511102 0.2628116 -0.29990717 -388.99514 0 830400 -388.99514 -388.99514 -0.0030231369 0.026511669 0.0068191914 -0.042400271 -388.99514 0 830500 -388.99514 -388.99514 -0.0070115033 0.0057896458 0.00012657809 -0.026950734 -388.99514 0 830600 -388.99514 -388.99514 -0.00018854583 -0.00024318525 -0.00029762846 -2.482377e-05 -388.99514 0 830700 -388.99514 -388.99514 -5.9229824e-05 -6.052791e-05 -5.862109e-05 -5.8540473e-05 -388.99514 0 830800 -388.99514 -388.99514 -7.4004127e-08 -4.9056032e-08 -1.0505398e-07 -6.7902375e-08 -388.99514 0 830823 -388.99514 -388.99514 1.5444905e-08 2.6455474e-08 3.7444654e-08 -1.7565414e-08 -388.99514 0 Loop time of 0.839363 on 1 procs for 847 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 = -388.99025085 -388.995142602 -388.995142602 Force two-norm initial, final = 0.714094 9.07021e-11 Force max component initial, final = 0.578654 4.53879e-11 Final line search alpha, max atom move = 1 4.53879e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69803 | 0.69803 | 0.69803 | 0.0 | 83.16 Neigh | 0.046661 | 0.046661 | 0.046661 | 0.0 | 5.56 Comm | 0.024629 | 0.024629 | 0.024629 | 0.0 | 2.93 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.09 Other | | 0.06908 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830823 -388.98373 -388.98373 -369.9167 -348.63289 -163.669 -597.4482 -388.98373 0 830900 -388.99198 -388.99198 11.680178 9.8001707 13.874663 11.365701 -388.99198 0 831000 -388.9923 -388.9923 0.12590116 -1.1063807 1.0694057 0.41467853 -388.9923 0 831100 -388.9923 -388.9923 0.16599827 -0.11126261 0.44644706 0.16281037 -388.9923 0 831200 -388.9923 -388.9923 -0.80404402 -0.77574386 -0.42376978 -1.2126184 -388.9923 0 831300 -388.9923 -388.9923 -0.015926553 -0.017215299 -0.0093192257 -0.021245135 -388.9923 0 831400 -388.9923 -388.9923 0.00019767988 -0.0082682533 0.0038356759 0.0050256171 -388.9923 0 831500 -388.9923 -388.9923 8.8908656e-08 4.2038305e-07 8.0724819e-07 -9.6090528e-07 -388.9923 0 831544 -388.9923 -388.9923 -1.0044196e-05 -3.9971524e-05 1.8940504e-05 -9.1015674e-06 -388.9923 0 Loop time of 0.74144 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983730662 -388.992301487 -388.992301487 Force two-norm initial, final = 0.879201 5.48928e-08 Force max component initial, final = 0.724267 4.84182e-08 Final line search alpha, max atom move = 1 4.84182e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60678 | 0.60678 | 0.60678 | 0.0 | 81.84 Neigh | 0.05213 | 0.05213 | 0.05213 | 0.0 | 7.03 Comm | 0.022326 | 0.022326 | 0.022326 | 0.0 | 3.01 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.09 Other | | 0.0594 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831544 -388.99859 -388.99859 -426.09952 -374.61274 -193.50827 -710.17756 -388.99859 0 831600 -389.01053 -389.01053 32.440889 17.511904 14.257968 65.552796 -389.01053 0 831700 -389.01143 -389.01143 2.7071177 -8.4667448 12.536998 4.0510997 -389.01143 0 831800 -389.01154 -389.01154 0.57800505 2.2955691 1.4464667 -2.0080207 -389.01154 0 831900 -389.01154 -389.01154 0.06880158 0.049508539 -0.0090622506 0.16595845 -389.01154 0 832000 -389.01154 -389.01154 0.3692709 0.23122641 0.22623047 0.65035581 -389.01154 0 832100 -389.01154 -389.01154 -0.025662697 -0.039837379 -0.04676422 0.009613507 -389.01154 0 832186 -389.01154 -389.01154 -0.066328478 -0.12758183 -0.03381829 -0.037585313 -389.01154 0 Loop time of 0.68736 on 1 procs for 642 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 = -388.998591101 -389.011543519 -389.011543519 Force two-norm initial, final = 1.02293 0.000214051 Force max component initial, final = 0.86015 0.000154358 Final line search alpha, max atom move = 1 0.000154358 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55181 | 0.55181 | 0.55181 | 0.0 | 80.28 Neigh | 0.058271 | 0.058271 | 0.058271 | 0.0 | 8.48 Comm | 0.021187 | 0.021187 | 0.021187 | 0.0 | 3.08 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.09 Other | | 0.05536 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 135 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832186 -389.04417 -389.04417 -457.90582 -365.88169 -215.56445 -792.27131 -389.04417 0 832200 -389.05424 -389.05424 -63.563381 82.407701 -150.40198 -122.69587 -389.05424 0 832300 -389.05971 -389.05971 30.015467 34.644673 3.7378418 51.663886 -389.05971 0 832400 -389.06006 -389.06006 -0.87480932 -0.82314932 -0.18301809 -1.6182605 -389.06006 0 832500 -389.06006 -389.06006 0.60194734 0.77309199 0.74660564 0.28614439 -389.06006 0 832600 -389.06006 -389.06006 0.0067476116 0.0061822153 0.0055665186 0.008494101 -389.06006 0 832700 -389.06006 -389.06006 7.7214644e-05 0.00049362588 -0.00068705298 0.00042507103 -389.06006 0 832800 -389.06006 -389.06006 1.627277e-05 -5.1863929e-05 -0.00018084998 0.00028153221 -389.06006 0 832900 -389.06006 -389.06006 2.4914776e-07 -2.3887027e-06 -2.0528497e-06 5.1889957e-06 -389.06006 0 833000 -389.06006 -389.06006 2.1211969e-09 8.5261432e-09 -4.0508614e-09 1.8883089e-09 -389.06006 0 833040 -389.06006 -389.06006 2.444787e-08 2.6438826e-08 2.9878305e-09 4.3916955e-08 -389.06006 0 Loop time of 0.839294 on 1 procs for 854 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 = -389.044174688 -389.060057671 -389.060057671 Force two-norm initial, final = 1.1151 6.53795e-11 Force max component initial, final = 0.958499 5.31365e-11 Final line search alpha, max atom move = 1 5.31365e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69808 | 0.69808 | 0.69808 | 0.0 | 83.17 Neigh | 0.047446 | 0.047446 | 0.047446 | 0.0 | 5.65 Comm | 0.024783 | 0.024783 | 0.024783 | 0.0 | 2.95 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.03 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.09 Other | | 0.068 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833040 -389.12168 -389.12168 -452.53281 -319.8797 -221.11784 -816.60088 -389.12168 0 833100 -389.13608 -389.13608 -4.5242323 -28.858504 25.354742 -10.068934 -389.13608 0 833200 -389.13694 -389.13694 -8.400167 -7.6312188 -9.3926878 -8.1765943 -389.13694 0 833300 -389.13697 -389.13697 -1.6796642 1.0942722 -2.6765431 -3.4567216 -389.13697 0 833400 -389.13697 -389.13697 -0.24040005 -0.36402081 -0.63281618 0.27563683 -389.13697 0 833500 -389.13697 -389.13697 -0.060331317 -0.40827083 -0.037308882 0.26458577 -389.13697 0 833600 -389.13697 -389.13697 -0.0087877188 -0.0089729413 -0.0087469798 -0.0086432352 -389.13697 0 833700 -389.13697 -389.13697 -6.7872561e-06 -0.00015607523 6.0874865e-05 7.4838593e-05 -389.13697 0 833778 -389.13697 -389.13697 1.8844553e-06 2.021392e-06 1.7823184e-06 1.8496555e-06 -389.13697 0 Loop time of 0.757246 on 1 procs for 738 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.121679387 -389.136969858 -389.136969858 Force two-norm initial, final = 1.12371 4.18154e-09 Force max component initial, final = 0.986733 2.43942e-09 Final line search alpha, max atom move = 1 2.43942e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61963 | 0.61963 | 0.61963 | 0.0 | 81.83 Neigh | 0.053684 | 0.053684 | 0.053684 | 0.0 | 7.09 Comm | 0.022646 | 0.022646 | 0.022646 | 0.0 | 2.99 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.09 Other | | 0.06045 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 120 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 : 833778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833778 -389.22093 -389.22093 -412.4773 -252.5014 -207.49839 -777.43211 -389.22093 0 833800 -389.2304 -389.2304 -14.111424 -48.889372 -8.4086232 14.963723 -389.2304 0 833900 -389.23283 -389.23283 -7.6489798 -0.95023766 -15.1524 -6.8443013 -389.23283 0 834000 -389.23298 -389.23298 0.83358445 1.3243788 -1.116834 2.2932085 -389.23298 0 834100 -389.23298 -389.23298 1.1432909 -0.4658567 1.0984244 2.7973049 -389.23298 0 834200 -389.23299 -389.23299 -0.06254277 -0.2855956 0.27419383 -0.17622653 -389.23299 0 834300 -389.23299 -389.23299 -0.031754149 -0.03397547 -0.0192083 -0.042078676 -389.23299 0 834400 -389.23299 -389.23299 -0.0054598945 -0.027073728 -0.016453819 0.027147863 -389.23299 0 834500 -389.23299 -389.23299 4.0863443e-05 6.4129697e-05 5.3110906e-05 5.3497267e-06 -389.23299 0 834600 -389.23299 -389.23299 2.670176e-08 7.5929403e-08 6.5792412e-08 -6.1616535e-08 -389.23299 0 834700 -389.23299 -389.23299 4.6287527e-08 4.3002391e-08 5.3882564e-08 4.1977625e-08 -389.23299 0 834752 -389.23299 -389.23299 -6.0349306e-09 -1.532142e-08 -1.607657e-09 -1.1757143e-09 -389.23299 0 Loop time of 0.991796 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220932694 -389.2329881 -389.2329881 Force two-norm initial, final = 1.04884 1.87005e-11 Force max component initial, final = 0.938362 1.84722e-11 Final line search alpha, max atom move = 1 1.84722e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82358 | 0.82358 | 0.82358 | 0.0 | 83.04 Neigh | 0.05677 | 0.05677 | 0.05677 | 0.0 | 5.72 Comm | 0.029265 | 0.029265 | 0.029265 | 0.0 | 2.95 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.09 Other | | 0.08107 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834752 -389.32695 -389.32695 -353.12539 -186.92585 -179.61419 -692.83612 -389.32695 0 834800 -389.33442 -389.33442 -3.4169845 40.315492 -41.65273 -8.9137162 -389.33442 0 834900 -389.33521 -389.33521 -19.332198 -11.83907 -24.11452 -22.043002 -389.33521 0 835000 -389.33523 -389.33523 -1.4407226 -2.2174661 0.26186013 -2.3665617 -389.33523 0 835100 -389.33523 -389.33523 -1.9440098 -0.80196188 -3.803143 -1.2269244 -389.33523 0 835200 -389.33523 -389.33523 -0.53294744 -0.76921154 -0.60123204 -0.22839875 -389.33523 0 835300 -389.33523 -389.33523 -0.21332871 -0.053378537 -0.31388888 -0.2727187 -389.33523 0 835400 -389.33523 -389.33523 -0.26895756 -0.096309161 -0.26116251 -0.449401 -389.33523 0 835500 -389.33523 -389.33523 -0.0016067288 -0.0034590225 0.010647792 -0.012008956 -389.33523 0 835600 -389.33523 -389.33523 1.807033e-05 1.5173902e-05 3.471348e-05 4.3236065e-06 -389.33523 0 835700 -389.33523 -389.33523 1.4575458e-05 2.446889e-05 1.6304762e-05 2.9527221e-06 -389.33523 0 835800 -389.33523 -389.33523 3.9422074e-10 -7.2687033e-10 -7.4446483e-10 2.6539974e-09 -389.33523 0 835900 -389.33523 -389.33523 5.635706e-09 7.2245004e-09 1.1808791e-09 8.5017386e-09 -389.33523 0 835939 -389.33523 -389.33523 -4.2766596e-10 -1.1138845e-09 -4.7736038e-11 -1.2137729e-10 -389.33523 0 Loop time of 1.16094 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326947013 -389.335231746 -389.335231746 Force two-norm initial, final = 0.920103 1.55176e-12 Force max component initial, final = 0.83551 1.34204e-12 Final line search alpha, max atom move = 1 1.34204e-12 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97595 | 0.97595 | 0.97595 | 0.0 | 84.07 Neigh | 0.054697 | 0.054697 | 0.054697 | 0.0 | 4.71 Comm | 0.034161 | 0.034161 | 0.034161 | 0.0 | 2.94 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.09 Other | | 0.09485 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835939 -389.42658 -389.42658 -289.74579 -139.60897 -144.32099 -585.30741 -389.42658 0 836000 -389.4315 -389.4315 10.960652 11.862195 11.709225 9.3105367 -389.4315 0 836100 -389.43173 -389.43173 -1.5944552 0.49770863 0.22888746 -5.5099618 -389.43173 0 836200 -389.43173 -389.43173 0.68111764 1.2912318 0.47123815 0.28088302 -389.43173 0 836300 -389.43173 -389.43173 -0.010742592 0.086846187 -0.17719848 0.058124522 -389.43173 0 836400 -389.43173 -389.43173 -0.010583891 -0.014458057 -0.0060396469 -0.011253967 -389.43173 0 836500 -389.43173 -389.43173 -3.335534e-06 2.992008e-05 -9.4350652e-05 5.4423969e-05 -389.43173 0 836600 -389.43173 -389.43173 -1.0708072e-06 -7.2987242e-07 -9.8188286e-07 -1.5006662e-06 -389.43173 0 836700 -389.43173 -389.43173 -1.3270609e-08 3.2956266e-08 -1.2049976e-07 4.773167e-08 -389.43173 0 836710 -389.43173 -389.43173 -6.1235236e-09 5.5360086e-09 -1.2454972e-08 -1.1451607e-08 -389.43173 0 Loop time of 0.781426 on 1 procs for 771 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 = -389.426578488 -389.431732307 -389.431732307 Force two-norm initial, final = 0.768794 2.3539e-11 Force max component initial, final = 0.705367 1.50023e-11 Final line search alpha, max atom move = 1 1.50023e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64973 | 0.64973 | 0.64973 | 0.0 | 83.15 Neigh | 0.043114 | 0.043114 | 0.043114 | 0.0 | 5.52 Comm | 0.02319 | 0.02319 | 0.02319 | 0.0 | 2.97 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.10 Other | | 0.06448 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836710 -389.51064 -389.51064 -231.19528 -116.55336 -106.82481 -470.20767 -389.51064 0 836800 -389.51345 -389.51345 -21.601642 -14.446015 -31.553092 -18.805818 -389.51345 0 836900 -389.51356 -389.51356 -0.11160182 -0.027211467 -0.080484895 -0.22710909 -389.51356 0 837000 -389.51356 -389.51356 0.012350061 -0.031172732 0.022289709 0.045933204 -389.51356 0 837100 -389.51356 -389.51356 0.00023657952 0.00026395544 0.00023064422 0.0002151389 -389.51356 0 837200 -389.51356 -389.51356 -1.0504723e-08 -7.865882e-08 -7.2210397e-08 1.1935505e-07 -389.51356 0 837258 -389.51356 -389.51356 1.2634368e-09 3.4150964e-10 1.7422977e-09 1.706503e-09 -389.51356 0 Loop time of 0.581653 on 1 procs for 548 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.510642166 -389.513556298 -389.513556298 Force two-norm initial, final = 0.614771 9.44922e-12 Force max component initial, final = 0.566382 2.09784e-12 Final line search alpha, max atom move = 1 2.09784e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47296 | 0.47296 | 0.47296 | 0.0 | 81.31 Neigh | 0.043672 | 0.043672 | 0.043672 | 0.0 | 7.51 Comm | 0.017487 | 0.017487 | 0.017487 | 0.0 | 3.01 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.09 Other | | 0.0469 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837258 -389.57369 -389.57369 -174.27399 -105.45175 -69.556416 -347.81381 -389.57369 0 837300 -389.57497 -389.57497 -55.572155 -70.506503 -47.002943 -49.20702 -389.57497 0 837400 -389.5751 -389.5751 -1.8135902 -2.8588778 -0.99831275 -1.5835801 -389.5751 0 837500 -389.57511 -389.57511 -0.20068127 -0.35065711 -0.10042162 -0.15096507 -389.57511 0 837600 -389.57511 -389.57511 -0.00035263214 0.0057906189 0.0048700764 -0.011718592 -389.57511 0 837700 -389.57511 -389.57511 2.5000866e-07 -2.2810872e-06 -1.7179149e-06 4.749028e-06 -389.57511 0 837800 -389.57511 -389.57511 1.0628311e-08 7.1429994e-08 2.3869968e-08 -6.3415031e-08 -389.57511 0 837852 -389.57511 -389.57511 -1.0238525e-08 -2.4955161e-08 5.6392651e-09 -1.1399679e-08 -389.57511 0 Loop time of 0.60702 on 1 procs for 594 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 = -389.573691151 -389.575105467 -389.575105467 Force two-norm initial, final = 0.457071 3.42415e-11 Force max component initial, final = 0.418807 3.00395e-11 Final line search alpha, max atom move = 1 3.00395e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50197 | 0.50197 | 0.50197 | 0.0 | 82.69 Neigh | 0.037456 | 0.037456 | 0.037456 | 0.0 | 6.17 Comm | 0.017923 | 0.017923 | 0.017923 | 0.0 | 2.95 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.09 Other | | 0.04902 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 88 Dangerous builds = 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 : 837852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837852 -389.61313 -389.61313 -112.04112 -83.181567 -33.735365 -219.20644 -389.61313 0 837900 -389.6136 -389.6136 6.9534865 8.6100495 9.6424839 2.607926 -389.6136 0 838000 -389.61362 -389.61362 2.0260905 1.0728598 -0.70510166 5.7105134 -389.61362 0 838100 -389.61363 -389.61363 1.9017221 -0.79455022 4.0741183 2.4255983 -389.61363 0 838200 -389.61363 -389.61363 1.8548626 3.2219136 2.5592952 -0.21662109 -389.61363 0 838300 -389.61363 -389.61363 -0.034072953 -0.017118271 -0.032646903 -0.052453685 -389.61363 0 838400 -389.61363 -389.61363 0.00054934681 0.00066627414 0.00080548855 0.00017627774 -389.61363 0 838500 -389.61363 -389.61363 3.4037525e-06 2.3698556e-06 2.2146341e-06 5.6267679e-06 -389.61363 0 838600 -389.61363 -389.61363 -1.072698e-08 -4.3754171e-08 -2.0997652e-07 2.2154976e-07 -389.61363 0 838700 -389.61363 -389.61363 1.5590286e-09 -8.8039327e-10 4.2926906e-09 1.2647886e-09 -389.61363 0 838714 -389.61363 -389.61363 -8.4190969e-11 2.258456e-10 -4.5431928e-10 -2.4099224e-11 -389.61363 0 Loop time of 0.890449 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 = -389.613126626 -389.613633538 -389.613633538 Force two-norm initial, final = 0.291546 1.51443e-12 Force max component initial, final = 0.263885 5.468e-13 Final line search alpha, max atom move = 1 5.468e-13 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76647 | 0.76647 | 0.76647 | 0.0 | 86.08 Neigh | 0.021265 | 0.021265 | 0.021265 | 0.0 | 2.39 Comm | 0.024905 | 0.024905 | 0.024905 | 0.0 | 2.80 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.10 Other | | 0.07677 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 838714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838714 -389.62889 -389.62889 -48.139075 -49.912814 -1.4776357 -93.026776 -389.62889 0 838800 -389.62897 -389.62897 -0.82883733 -0.65705061 -1.5114216 -0.31803982 -389.62897 0 838900 -389.62897 -389.62897 -1.1044293 -0.72775029 -0.66865501 -1.9168826 -389.62897 0 839000 -389.62897 -389.62897 -0.38852845 -0.88726377 0.27944947 -0.55777105 -389.62897 0 839100 -389.62897 -389.62897 0.083370655 0.4904131 -0.54910879 0.30880765 -389.62897 0 839146 -389.62897 -389.62897 -0.0010915519 -0.00088565894 -0.00045074359 -0.0019382533 -389.62897 0 Loop time of 0.431699 on 1 procs for 432 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 = -389.628892541 -389.628973835 -389.628973835 Force two-norm initial, final = 0.12919 9.53747e-06 Force max component initial, final = 0.111971 2.33303e-06 Final line search alpha, max atom move = 1 2.33303e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37741 | 0.37741 | 0.37741 | 0.0 | 87.43 Neigh | 0.0043471 | 0.0043471 | 0.0043471 | 0.0 | 1.01 Comm | 0.011936 | 0.011936 | 0.011936 | 0.0 | 2.76 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.10 Other | | 0.0375 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839146 -389.62323 -389.62323 12.261999 -12.770545 25.35238 24.204163 -389.62323 0 839200 -389.62324 -389.62324 -0.09302781 -0.26737634 -0.017359783 0.0056526945 -389.62324 0 839300 -389.62324 -389.62324 -0.0037115788 -0.00044788566 0.0016743474 -0.012361198 -389.62324 0 839400 -389.62324 -389.62324 0.0054692956 0.0054620745 0.006588204 0.0043576084 -389.62324 0 839500 -389.62324 -389.62324 -8.7137675e-07 0.00038983447 -0.0005103249 0.0001178763 -389.62324 0 839600 -389.62324 -389.62324 -4.8757171e-09 9.7042517e-08 -1.129895e-07 1.3198324e-09 -389.62324 0 839696 -389.62324 -389.62324 -1.25466e-09 9.6545372e-10 -4.3350919e-09 -3.9434199e-10 -389.62324 0 Loop time of 0.538694 on 1 procs for 550 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 = -389.623229468 -389.623238814 -389.623238814 Force two-norm initial, final = 0.0458202 7.16029e-12 Force max component initial, final = 0.0305132 5.2175e-12 Final line search alpha, max atom move = 1 5.2175e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47426 | 0.47426 | 0.47426 | 0.0 | 88.04 Neigh | 0.0017495 | 0.0017495 | 0.0017495 | 0.0 | 0.32 Comm | 0.014483 | 0.014483 | 0.014483 | 0.0 | 2.69 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.10 Other | | 0.04756 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 839696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839696 -389.60014 -389.60014 65.824576 23.622307 45.473945 128.37748 -389.60014 0 839700 -389.60018 -389.60018 -20.058052 -82.282566 -56.907763 79.016172 -389.60018 0 839800 -389.6003 -389.6003 -2.6161211 -4.4144531 -1.5709188 -1.8629914 -389.6003 0 839900 -389.60031 -389.60031 -1.439307 -0.23907046 -2.0407427 -2.0381078 -389.60031 0 840000 -389.60031 -389.60031 -1.424899 -2.0664338 -1.9737521 -0.23451108 -389.60031 0 840100 -389.60031 -389.60031 -0.60266651 -0.070946905 -0.9127017 -0.82435094 -389.60031 0 840200 -389.60031 -389.60031 -0.038398188 -0.058890111 -0.033140517 -0.023163935 -389.60031 0 840253 -389.60031 -389.60031 0.023512062 0.015850626 0.029539568 0.025145991 -389.60031 0 Loop time of 0.547808 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.600144903 -389.60031453 -389.60031453 Force two-norm initial, final = 0.170058 5.13278e-05 Force max component initial, final = 0.154513 3.55568e-05 Final line search alpha, max atom move = 1 3.55568e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46872 | 0.46872 | 0.46872 | 0.0 | 85.56 Neigh | 0.017157 | 0.017157 | 0.017157 | 0.0 | 3.13 Comm | 0.015359 | 0.015359 | 0.015359 | 0.0 | 2.80 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.10 Other | | 0.04592 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 42 Dangerous builds = 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 : 840253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840253 -389.56478 -389.56478 110.04533 55.796754 58.050149 216.2891 -389.56478 0 840300 -389.56522 -389.56522 -1.9213598 -3.0637305 1.1772586 -3.8776076 -389.56522 0 840400 -389.56524 -389.56524 -0.50913433 -0.44545554 -0.17991586 -0.90203158 -389.56524 0 840500 -389.56524 -389.56524 -0.81292655 -0.54187685 -1.4867638 -0.41013904 -389.56524 0 840600 -389.56524 -389.56524 -0.77589472 -0.63583729 -1.5453683 -0.14647854 -389.56524 0 840700 -389.56524 -389.56524 0.0020510156 0.00024797388 -0.00015181126 0.0060568841 -389.56524 0 840800 -389.56524 -389.56524 0.00063405 0.00049258047 0.00078055939 0.00062901014 -389.56524 0 840900 -389.56524 -389.56524 9.0082171e-07 2.2515534e-06 -4.7394495e-07 9.2485664e-07 -389.56524 0 841000 -389.56524 -389.56524 -4.0370718e-08 -4.1123733e-08 -4.1903471e-08 -3.8084951e-08 -389.56524 0 841100 -389.56524 -389.56524 -4.3148867e-09 -7.4109617e-09 5.1202258e-09 -1.0653924e-08 -389.56524 0 841142 -389.56524 -389.56524 1.3677421e-09 1.3340982e-09 1.5391307e-09 1.2299976e-09 -389.56524 0 Loop time of 0.902123 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564784697 -389.565239681 -389.565239681 Force two-norm initial, final = 0.283138 4.36943e-12 Force max component initial, final = 0.260344 1.85302e-12 Final line search alpha, max atom move = 1 1.85302e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77193 | 0.77193 | 0.77193 | 0.0 | 85.57 Neigh | 0.026355 | 0.026355 | 0.026355 | 0.0 | 2.92 Comm | 0.025456 | 0.025456 | 0.025456 | 0.0 | 2.82 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.10 Other | | 0.07734 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841142 -389.52276 -389.52276 142.37922 80.228343 62.419799 284.48951 -389.52276 0 841200 -389.52348 -389.52348 -14.93331 -25.208449 -1.9288983 -17.662581 -389.52348 0 841300 -389.52352 -389.52352 0.0096401921 -0.22403995 0.30640341 -0.053442882 -389.52352 0 841400 -389.52352 -389.52352 -0.01220873 -0.013734297 -0.0098027226 -0.013089171 -389.52352 0 841466 -389.52352 -389.52352 -0.0017865294 -0.0052320024 0.00089325145 -0.0010208373 -389.52352 0 Loop time of 0.341562 on 1 procs for 324 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 = -389.522758518 -389.523523213 -389.523523213 Force two-norm initial, final = 0.369839 6.69852e-06 Force max component initial, final = 0.342488 6.29988e-06 Final line search alpha, max atom move = 1 6.29988e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27804 | 0.27804 | 0.27804 | 0.0 | 81.40 Neigh | 0.024584 | 0.024584 | 0.024584 | 0.0 | 7.20 Comm | 0.01064 | 0.01064 | 0.01064 | 0.0 | 3.12 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.10 Other | | 0.0279 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 841466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841466 -389.47945 -389.47945 160.91558 93.904668 59.448605 329.39346 -389.47945 0 841500 -389.48034 -389.48034 -3.5326582 -1.0201946 -5.6474484 -3.9303315 -389.48034 0 841600 -389.48044 -389.48044 -3.8870005 -4.0560021 -6.6112814 -0.9937179 -389.48044 0 841700 -389.48045 -389.48045 0.224402 0.2346491 0.20843217 0.23012472 -389.48045 0 841800 -389.48045 -389.48045 -0.054964627 0.20918048 -0.27694811 -0.097126254 -389.48045 0 841900 -389.48045 -389.48045 0.11906054 0.11349293 0.12832528 0.11536341 -389.48045 0 842000 -389.48045 -389.48045 2.788137e-05 0.00022862865 0.00014454891 -0.00028953345 -389.48045 0 842100 -389.48045 -389.48045 -7.191515e-07 3.9456348e-07 4.5972125e-06 -7.1492305e-06 -389.48045 0 842200 -389.48045 -389.48045 -7.3802633e-08 -4.3686756e-07 -1.8600889e-07 4.0146855e-07 -389.48045 0 842283 -389.48045 -389.48045 2.793973e-09 1.6506665e-09 -2.4284893e-09 9.1597418e-09 -389.48045 0 Loop time of 0.811073 on 1 procs for 817 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 = -389.479445585 -389.480445158 -389.480445158 Force two-norm initial, final = 0.424781 1.31296e-11 Force max component initial, final = 0.396627 1.10279e-11 Final line search alpha, max atom move = 1 1.10279e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69188 | 0.69188 | 0.69188 | 0.0 | 85.30 Neigh | 0.026861 | 0.026861 | 0.026861 | 0.0 | 3.31 Comm | 0.022994 | 0.022994 | 0.022994 | 0.0 | 2.84 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.09 Other | | 0.06842 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842283 -389.43938 -389.43938 165.99558 95.873849 52.359301 349.75358 -389.43938 0 842300 -389.44016 -389.44016 40.024639 64.716924 21.359493 33.997499 -389.44016 0 842400 -389.44047 -389.44047 -0.3153577 -0.28921151 -0.43354612 -0.22331545 -389.44047 0 842500 -389.44047 -389.44047 -0.56223333 -1.4645549 0.11782047 -0.33996559 -389.44047 0 842600 -389.44047 -389.44047 -0.18010663 -0.14452516 0.00022201117 -0.39601674 -389.44047 0 842700 -389.44047 -389.44047 -0.00047987556 0.0056997725 0.0029175507 -0.01005695 -389.44047 0 842800 -389.44047 -389.44047 0.013041868 -0.00040714877 0.0070473812 0.032485371 -389.44047 0 842900 -389.44047 -389.44047 0.00060654908 0.0029091939 0.0037870203 -0.0048765669 -389.44047 0 843000 -389.44047 -389.44047 0.0014851397 0.0013491387 0.0016774669 0.0014288135 -389.44047 0 843100 -389.44047 -389.44047 3.2099989e-07 -6.2513882e-07 3.3493064e-07 1.2532079e-06 -389.44047 0 843185 -389.44047 -389.44047 -2.91726e-10 -1.2857585e-08 -8.3301687e-09 2.0312576e-08 -389.44047 0 Loop time of 0.859825 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 = -389.439384877 -389.440473322 -389.440473322 Force two-norm initial, final = 0.446878 3.70482e-11 Force max component initial, final = 0.421244 2.44609e-11 Final line search alpha, max atom move = 1 2.44609e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72885 | 0.72885 | 0.72885 | 0.0 | 84.77 Neigh | 0.03492 | 0.03492 | 0.03492 | 0.0 | 4.06 Comm | 0.024489 | 0.024489 | 0.024489 | 0.0 | 2.85 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.10 Other | | 0.0706 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 77 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 : 843185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843185 -389.40588 -389.40588 158.04657 84.956857 43.172284 346.01057 -389.40588 0 843200 -389.40655 -389.40655 -110.15496 -55.765099 -173.49244 -101.20734 -389.40655 0 843300 -389.40689 -389.40689 -2.8981015 -2.115081 -3.1293787 -3.4498449 -389.40689 0 843400 -389.40689 -389.40689 -0.7752382 -0.89566865 -1.1580551 -0.27199081 -389.40689 0 843500 -389.40689 -389.40689 -0.27664332 -0.28253387 -0.34592684 -0.20146925 -389.40689 0 843600 -389.40689 -389.40689 -0.00017840709 0.0011868938 -0.0064225545 0.0047004394 -389.40689 0 843700 -389.40689 -389.40689 0.00074261371 0.00076060926 0.00085010458 0.0006171273 -389.40689 0 843784 -389.40689 -389.40689 7.2084643e-05 6.2784134e-05 0.0001215392 3.1930593e-05 -389.40689 0 Loop time of 0.583756 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 = -389.405881103 -389.406886038 -389.406886038 Force two-norm initial, final = 0.436813 1.79332e-07 Force max component initial, final = 0.416844 1.46485e-07 Final line search alpha, max atom move = 1 1.46485e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49432 | 0.49432 | 0.49432 | 0.0 | 84.68 Neigh | 0.023592 | 0.023592 | 0.023592 | 0.0 | 4.04 Comm | 0.016804 | 0.016804 | 0.016804 | 0.0 | 2.88 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.09 Other | | 0.04839 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 843784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843784 -389.38088 -389.38088 140.82883 64.551619 35.646485 322.28837 -389.38088 0 843800 -389.38139 -389.38139 3.3631825 -8.392983 -13.903294 32.385824 -389.38139 0 843900 -389.38167 -389.38167 -0.15260308 -0.026863048 -0.084431941 -0.34651424 -389.38167 0 844000 -389.38167 -389.38167 -0.22693179 -0.17004825 -0.27485267 -0.23589444 -389.38167 0 844100 -389.38167 -389.38167 -0.015066919 -0.015060299 -0.011940648 -0.018199811 -389.38167 0 844200 -389.38167 -389.38167 -1.6336634e-08 -0.00020060422 3.2141649e-05 0.00016841357 -389.38167 0 844300 -389.38167 -389.38167 -1.4309669e-06 -1.5296377e-06 -1.6895078e-06 -1.0737554e-06 -389.38167 0 844400 -389.38167 -389.38167 1.8863025e-08 1.1362454e-08 2.4120019e-08 2.1106602e-08 -389.38167 0 844500 -389.38167 -389.38167 3.0067998e-10 2.010215e-10 1.3028322e-09 -6.018138e-10 -389.38167 0 844511 -389.38167 -389.38167 1.0068265e-09 3.1279847e-09 6.7072676e-10 -7.7823185e-10 -389.38167 0 Loop time of 0.721959 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380878112 -389.381672719 -389.381672719 Force two-norm initial, final = 0.401499 4.26512e-12 Force max component initial, final = 0.388365 3.77012e-12 Final line search alpha, max atom move = 1 3.77012e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60669 | 0.60669 | 0.60669 | 0.0 | 84.03 Neigh | 0.034161 | 0.034161 | 0.034161 | 0.0 | 4.73 Comm | 0.02094 | 0.02094 | 0.02094 | 0.0 | 2.90 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.09 Other | | 0.05935 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844511 -389.3652 -389.3652 117.5695 38.141393 31.274643 283.29247 -389.3652 0 844600 -389.36573 -389.36573 -0.19504138 0.1180644 -2.9216356 2.2184471 -389.36573 0 844700 -389.36573 -389.36573 0.34762379 0.36487119 0.68138357 -0.0033833962 -389.36573 0 844800 -389.36573 -389.36573 0.20205897 0.20379921 0.12143733 0.28094037 -389.36573 0 844900 -389.36573 -389.36573 0.049477822 0.043375981 0.0045809512 0.10047653 -389.36573 0 845000 -389.36573 -389.36573 -0.0025498129 0.009357442 -0.0016603545 -0.015346526 -389.36573 0 845100 -389.36573 -389.36573 0.0064915658 0.010751799 -0.028192654 0.036915552 -389.36573 0 845200 -389.36573 -389.36573 -0.0019277313 -0.0012526643 0.001564623 -0.0060951525 -389.36573 0 845300 -389.36573 -389.36573 -1.2361733e-06 0.00013034584 4.6794707e-05 -0.00018084906 -389.36573 0 845400 -389.36573 -389.36573 1.7205144e-08 -4.1174566e-08 -4.3988461e-08 1.3677846e-07 -389.36573 0 845500 -389.36573 -389.36573 2.2658117e-09 -2.4373986e-09 1.0877242e-09 8.1471096e-09 -389.36573 0 845525 -389.36573 -389.36573 -2.9936658e-09 -1.6415571e-09 -1.6144918e-09 -5.7249484e-09 -389.36573 0 Loop time of 0.999779 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365196122 -389.365733687 -389.365733687 Force two-norm initial, final = 0.348467 7.78862e-12 Force max component initial, final = 0.341454 6.89928e-12 Final line search alpha, max atom move = 1 6.89928e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85674 | 0.85674 | 0.85674 | 0.0 | 85.69 Neigh | 0.024328 | 0.024328 | 0.024328 | 0.0 | 2.43 Comm | 0.02925 | 0.02925 | 0.02925 | 0.0 | 2.93 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.10 Other | | 0.08832 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 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 : 845525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845525 -389.35877 -389.35877 90.221183 7.9885394 29.328727 233.34628 -389.35877 0 845600 -389.35908 -389.35908 -4.3161735 -0.19638703 -12.170359 -0.58177479 -389.35908 0 845700 -389.35909 -389.35909 0.04727143 0.25182503 -0.19243991 0.082429164 -389.35909 0 845800 -389.35909 -389.35909 -0.18004575 -0.26215455 -0.075191711 -0.20279098 -389.35909 0 845890 -389.35909 -389.35909 0.013250276 0.013916244 0.013269303 0.012565283 -389.35909 0 Loop time of 0.383679 on 1 procs for 365 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 = -389.358774789 -389.359088492 -389.359088492 Force two-norm initial, final = 0.284914 3.35462e-05 Force max component initial, final = 0.281309 1.678e-05 Final line search alpha, max atom move = 1 1.678e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31409 | 0.31409 | 0.31409 | 0.0 | 81.86 Neigh | 0.024566 | 0.024566 | 0.024566 | 0.0 | 6.40 Comm | 0.011817 | 0.011817 | 0.011817 | 0.0 | 3.08 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.09 Other | | 0.03281 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 845890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845890 -389.36089 -389.36089 60.932757 -22.914155 28.301922 177.4105 -389.36089 0 845900 -389.36098 -389.36098 22.094959 64.918157 42.903816 -41.537096 -389.36098 0 846000 -389.36107 -389.36107 -0.60150876 -0.61469286 -0.9148338 -0.27499962 -389.36107 0 846100 -389.36107 -389.36107 -0.012596042 -0.14028683 0.031106832 0.071391877 -389.36107 0 846147 -389.36107 -389.36107 -0.054774782 -0.077807805 -0.057292286 -0.029224255 -389.36107 0 Loop time of 0.268428 on 1 procs for 257 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36089371 -389.361068496 -389.361068496 Force two-norm initial, final = 0.220068 0.000128836 Force max component initial, final = 0.213908 9.38323e-05 Final line search alpha, max atom move = 1 9.38323e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21677 | 0.21677 | 0.21677 | 0.0 | 80.76 Neigh | 0.020335 | 0.020335 | 0.020335 | 0.0 | 7.58 Comm | 0.0084243 | 0.0084243 | 0.0084243 | 0.0 | 3.14 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.10 Other | | 0.02256 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 846147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846147 -389.37029 -389.37029 31.965454 -51.204924 26.658115 120.44317 -389.37029 0 846200 -389.37041 -389.37041 -2.1421894 -4.4557196 -5.0637323 3.0928837 -389.37041 0 846300 -389.37042 -389.37042 -1.1253442 -1.9851385 -1.7085556 0.31766158 -389.37042 0 846400 -389.37042 -389.37042 -0.51302265 -0.93033557 -0.35171344 -0.25701894 -389.37042 0 846500 -389.37042 -389.37042 1.1835131 2.0891476 0.97166579 0.48972604 -389.37042 0 846600 -389.37042 -389.37042 0.002291736 0.04764739 -0.013227993 -0.027544189 -389.37042 0 846700 -389.37042 -389.37042 0.00040780298 0.00022793662 0.00098090247 1.4569849e-05 -389.37042 0 846800 -389.37042 -389.37042 3.0515675e-06 3.210354e-06 2.5500147e-06 3.3943338e-06 -389.37042 0 846846 -389.37042 -389.37042 2.0349201e-07 4.0003254e-07 -1.1888111e-07 3.2932461e-07 -389.37042 0 Loop time of 0.693899 on 1 procs for 699 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 = -389.370293961 -389.370421089 -389.370421089 Force two-norm initial, final = 0.164879 1.25686e-09 Force max component initial, final = 0.145236 4.82457e-10 Final line search alpha, max atom move = 1 4.82457e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59673 | 0.59673 | 0.59673 | 0.0 | 86.00 Neigh | 0.014921 | 0.014921 | 0.014921 | 0.0 | 2.15 Comm | 0.019953 | 0.019953 | 0.019953 | 0.0 | 2.88 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.10 Other | | 0.06147 | | | 8.86 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: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846846 -389.38515 -389.38515 6.882457 -72.120723 25.216955 67.551139 -389.38515 0 846900 -389.38528 -389.38528 -0.41837152 -0.46469271 -0.23933309 -0.55108878 -389.38528 0 847000 -389.38528 -389.38528 0.12628351 0.1415274 -0.028950293 0.26627342 -389.38528 0 847100 -389.38528 -389.38528 0.0037188786 0.0043376587 0.002406601 0.0044123762 -389.38528 0 847200 -389.38528 -389.38528 -7.6803795e-08 1.9442053e-06 5.4034621e-06 -7.5780788e-06 -389.38528 0 847300 -389.38528 -389.38528 -3.6521449e-08 -3.4764755e-08 -3.8420463e-08 -3.6379128e-08 -389.38528 0 847400 -389.38528 -389.38528 -7.0030151e-09 -9.3052675e-09 1.1547811e-08 -2.3251589e-08 -389.38528 0 847406 -389.38528 -389.38528 2.8931506e-10 -5.2903041e-11 -1.2425e-09 2.1633483e-09 -389.38528 0 Loop time of 0.529395 on 1 procs for 560 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385146604 -389.385281567 -389.385281567 Force two-norm initial, final = 0.130115 5.85211e-12 Force max component initial, final = 0.0869705 2.60855e-12 Final line search alpha, max atom move = 1 2.60855e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46137 | 0.46137 | 0.46137 | 0.0 | 87.15 Neigh | 0.0042143 | 0.0042143 | 0.0042143 | 0.0 | 0.80 Comm | 0.015352 | 0.015352 | 0.015352 | 0.0 | 2.90 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.10 Other | | 0.04784 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 847406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847406 -389.40294 -389.40294 -12.57056 -84.330683 24.377748 22.241254 -389.40294 0 847500 -389.40309 -389.40309 0.35480241 -0.16954693 0.37833175 0.85562242 -389.40309 0 847600 -389.40309 -389.40309 0.027617083 -0.046132446 0.053277633 0.075706063 -389.40309 0 847700 -389.40309 -389.40309 -0.044131742 -0.027583721 -0.025642975 -0.07916853 -389.40309 0 847800 -389.40309 -389.40309 0.00029949085 0.0043493276 0.0008678651 -0.0043187202 -389.40309 0 847900 -389.40309 -389.40309 2.5343352e-06 8.8148912e-06 1.7196557e-07 -1.3838511e-06 -389.40309 0 847929 -389.40309 -389.40309 6.9686916e-05 7.0877559e-05 6.6181585e-05 7.2001603e-05 -389.40309 0 Loop time of 0.502175 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 = -389.402942858 -389.403092498 -389.403092498 Force two-norm initial, final = 0.118124 1.45799e-07 Force max component initial, final = 0.101695 8.68213e-08 Final line search alpha, max atom move = 1 8.68213e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43863 | 0.43863 | 0.43863 | 0.0 | 87.35 Neigh | 0.0031021 | 0.0031021 | 0.0031021 | 0.0 | 0.62 Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 2.87 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.10 Other | | 0.04541 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 847929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847929 -389.42048 -389.42048 -24.347571 -86.752168 25.191011 -11.481556 -389.42048 0 848000 -389.42062 -389.42062 1.646109 2.1299794 1.576239 1.2321084 -389.42062 0 848100 -389.42062 -389.42062 0.037318222 0.19031399 0.0081776541 -0.086536981 -389.42062 0 848200 -389.42062 -389.42062 0.073311143 0.15179413 0.051942521 0.016196783 -389.42062 0 848300 -389.42062 -389.42062 -0.00038697405 0.0036105009 0.011892907 -0.01666433 -389.42062 0 848400 -389.42062 -389.42062 -0.00052391548 -0.00057994417 -0.00013120945 -0.00086059281 -389.42062 0 848500 -389.42062 -389.42062 7.4540484e-05 6.5095873e-05 0.00010163305 5.6892535e-05 -389.42062 0 848600 -389.42062 -389.42062 1.3014319e-08 1.0222098e-08 3.4864337e-08 -6.043478e-09 -389.42062 0 848700 -389.42062 -389.42062 -4.157591e-10 6.4993248e-10 -3.4218221e-10 -1.5550276e-09 -389.42062 0 848800 -389.42062 -389.42062 1.6190293e-09 3.6385343e-09 2.086639e-10 1.0098896e-09 -389.42062 0 848881 -389.42062 -389.42062 7.7978951e-11 3.9147292e-10 7.6620174e-11 -2.3415624e-10 -389.42062 0 Loop time of 0.903118 on 1 procs for 952 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 = -389.420481496 -389.420616148 -389.420616148 Force two-norm initial, final = 0.117287 9.84121e-13 Force max component initial, final = 0.104612 4.72107e-13 Final line search alpha, max atom move = 1 4.72107e-13 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79641 | 0.79641 | 0.79641 | 0.0 | 88.18 Neigh | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.13 Comm | 0.024638 | 0.024638 | 0.024638 | 0.0 | 2.73 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.10 Other | | 0.07975 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 848881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848881 -389.43402 -389.43402 -24.381745 -75.908594 29.784076 -27.020718 -389.43402 0 848900 -389.4341 -389.4341 4.1427613 5.4440539 1.165845 5.8183851 -389.4341 0 849000 -389.4341 -389.4341 0.65994238 1.6282411 0.65189987 -0.3003138 -389.4341 0 849100 -389.4341 -389.4341 0.67857521 0.65600351 1.006815 0.37290715 -389.4341 0 849200 -389.4341 -389.4341 0.39183191 0.41363687 0.48396033 0.27789852 -389.4341 0 849300 -389.4341 -389.4341 -0.00033206949 0.00098599203 -0.00044489058 -0.0015373099 -389.4341 0 849400 -389.4341 -389.4341 -0.00040559987 -0.00044206207 -0.0011439771 0.00036923956 -389.4341 0 849500 -389.4341 -389.4341 -4.6147357e-06 1.2581913e-06 -2.0998181e-05 5.8957821e-06 -389.4341 0 849600 -389.4341 -389.4341 -6.035986e-07 -5.1310932e-07 -7.7266067e-08 -1.2204204e-06 -389.4341 0 849696 -389.4341 -389.4341 8.2453983e-09 1.0996457e-08 7.401838e-09 6.3378994e-09 -389.4341 0 Loop time of 0.743949 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434024866 -389.434104722 -389.434104722 Force two-norm initial, final = 0.107846 2.39547e-11 Force max component initial, final = 0.0915325 1.32606e-11 Final line search alpha, max atom move = 1 1.32606e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6577 | 0.6577 | 0.6577 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020384 | 0.020384 | 0.020384 | 0.0 | 2.74 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.10 Other | | 0.06496 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849696 -389.43962 -389.43962 -12.929863 -54.572782 38.661491 -22.8783 -389.43962 0 849700 -389.43963 -389.43963 -40.957525 -28.123366 -53.462126 -41.287083 -389.43963 0 849800 -389.43964 -389.43964 0.022599637 -0.28065225 0.28403157 0.064419586 -389.43964 0 849900 -389.43964 -389.43964 0.00021355269 0.00073807901 -0.00058403307 0.00048661213 -389.43964 0 849994 -389.43964 -389.43964 1.0936554e-06 7.2378125e-06 1.7158688e-06 -5.6727152e-06 -389.43964 0 Loop time of 0.276133 on 1 procs for 298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43962442 -389.439642356 -389.439642356 Force two-norm initial, final = 0.0860031 5.35557e-08 Force max component initial, final = 0.0658025 1.04135e-08 Final line search alpha, max atom move = 1 1.04135e-08 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2414 | 0.2414 | 0.2414 | 0.0 | 87.42 Neigh | 0.0025618 | 0.0025618 | 0.0025618 | 0.0 | 0.93 Comm | 0.0076511 | 0.0076511 | 0.0076511 | 0.0 | 2.77 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.10 Other | | 0.02418 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849994 -389.43358 -389.43358 8.2145531 -28.010521 51.964445 0.68973507 -389.43358 0 850000 -389.43359 -389.43359 6.3810879 -10.090879 23.736146 5.497997 -389.43359 0 850100 -389.43359 -389.43359 0.0034227259 0.0064767515 0.0034230352 0.00036839095 -389.43359 0 850200 -389.43359 -389.43359 0.00018545215 0.00026881412 0.00014570228 0.00014184006 -389.43359 0 850300 -389.43359 -389.43359 1.6094911e-06 1.1847588e-06 2.5180936e-06 1.125621e-06 -389.43359 0 850400 -389.43359 -389.43359 2.7013806e-08 8.6923462e-08 -5.9358747e-08 5.3476704e-08 -389.43359 0 850485 -389.43359 -389.43359 1.7995415e-09 1.853483e-09 1.7218996e-09 1.8232421e-09 -389.43359 0 Loop time of 0.469508 on 1 procs for 491 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433576211 -389.433593773 -389.433593773 Force two-norm initial, final = 0.072557 4.22872e-12 Force max component initial, final = 0.0626561 2.23499e-12 Final line search alpha, max atom move = 1 2.23499e-12 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41374 | 0.41374 | 0.41374 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012935 | 0.012935 | 0.012935 | 0.0 | 2.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.11 Other | | 0.04222 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850485 -389.41296 -389.41296 36.502502 -2.653388 69.453087 42.707806 -389.41296 0 850500 -389.41312 -389.41312 -9.8294095 -4.7647753 -14.356917 -10.366537 -389.41312 0 850600 -389.41313 -389.41313 0.047304129 0.072204737 -0.21061893 0.28032658 -389.41313 0 850700 -389.41313 -389.41313 -0.064678856 -0.087592487 -0.043654326 -0.062789755 -389.41313 0 850775 -389.41313 -389.41313 0.011158909 -0.0066721877 0.027520267 0.012628646 -389.41313 0 Loop time of 0.281123 on 1 procs for 290 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 = -389.412956775 -389.41313013 -389.41313013 Force two-norm initial, final = 0.108202 4.08499e-05 Force max component initial, final = 0.0837441 3.31821e-05 Final line search alpha, max atom move = 1 3.31821e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24541 | 0.24541 | 0.24541 | 0.0 | 87.29 Neigh | 0.0026271 | 0.0026271 | 0.0026271 | 0.0 | 0.93 Comm | 0.0078862 | 0.0078862 | 0.0078862 | 0.0 | 2.81 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.10 Other | | 0.02485 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 850775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850775 -389.37617 -389.37617 68.80167 14.502018 90.336137 101.56685 -389.37617 0 850800 -389.37674 -389.37674 -0.11162537 -3.5112176 0.86773543 2.308606 -389.37674 0 850900 -389.37677 -389.37677 -0.222175 -0.044626181 -3.0224675 2.4005687 -389.37677 0 851000 -389.37677 -389.37677 -0.060268061 0.26131065 -0.491892 0.049777163 -389.37677 0 851100 -389.37677 -389.37677 -0.0082555498 -0.058551101 0.019581041 0.01420341 -389.37677 0 851200 -389.37677 -389.37677 0.00013433805 0.00029649315 0.00011432234 -7.8013385e-06 -389.37677 0 851300 -389.37677 -389.37677 -3.3015395e-06 3.0863254e-07 -8.5388354e-06 -1.6744157e-06 -389.37677 0 851312 -389.37677 -389.37677 -4.0668893e-06 -3.4004729e-06 -4.6762701e-06 -4.123925e-06 -389.37677 0 Loop time of 0.504315 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37616812 -389.376765992 -389.376765992 Force two-norm initial, final = 0.183402 8.63159e-09 Force max component initial, final = 0.122474 5.63891e-09 Final line search alpha, max atom move = 1 5.63891e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43371 | 0.43371 | 0.43371 | 0.0 | 86.00 Neigh | 0.012714 | 0.012714 | 0.012714 | 0.0 | 2.52 Comm | 0.014361 | 0.014361 | 0.014361 | 0.0 | 2.85 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.10 Other | | 0.04293 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 851312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851312 -389.32344 -389.32344 106.61544 27.783361 113.57316 178.48981 -389.32344 0 851400 -389.32486 -389.32486 -3.918411 -6.4791261 -5.3896476 0.11354066 -389.32486 0 851500 -389.32486 -389.32486 -2.0472701 -1.9369639 -0.33996315 -3.8648833 -389.32486 0 851600 -389.32486 -389.32486 -1.2382004 -1.3710135 -2.2120667 -0.1315209 -389.32486 0 851700 -389.32487 -389.32487 0.33620344 0.48146338 0.35676481 0.17038214 -389.32487 0 851800 -389.32487 -389.32487 -0.034879388 -0.055110064 -0.022325799 -0.027202302 -389.32487 0 851900 -389.32487 -389.32487 0.0030011207 -0.001434596 0.0061984519 0.0042395063 -389.32487 0 852000 -389.32487 -389.32487 0.00012788053 0.00012071339 0.00015705549 0.00010587273 -389.32487 0 852100 -389.32487 -389.32487 -1.3768244e-09 3.7883714e-09 1.0854322e-08 -1.8773166e-08 -389.32487 0 852140 -389.32487 -389.32487 7.876456e-08 9.3255872e-08 6.8134264e-08 7.4903543e-08 -389.32487 0 Loop time of 0.777921 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32344227 -389.324871623 -389.324871623 Force two-norm initial, final = 0.283336 1.66831e-10 Force max component initial, final = 0.215258 1.12505e-10 Final line search alpha, max atom move = 1 1.12505e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6728 | 0.6728 | 0.6728 | 0.0 | 86.49 Neigh | 0.01389 | 0.01389 | 0.01389 | 0.0 | 1.79 Comm | 0.022364 | 0.022364 | 0.022364 | 0.0 | 2.87 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.10 Other | | 0.06797 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 852140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852140 -389.25742 -389.25742 156.57169 57.703647 138.06402 273.9474 -389.25742 0 852200 -389.26018 -389.26018 26.629319 40.564976 17.045917 22.277064 -389.26018 0 852300 -389.26026 -389.26026 0.31987555 0.28264631 0.34357728 0.33340306 -389.26026 0 852400 -389.26026 -389.26026 0.26948836 0.12618958 0.22721161 0.4550639 -389.26026 0 852500 -389.26026 -389.26026 0.24460826 0.85847393 0.78898369 -0.91363284 -389.26026 0 852600 -389.26026 -389.26026 0.79335811 0.80116239 1.2549779 0.32393402 -389.26026 0 852700 -389.26026 -389.26026 0.1540863 0.22238401 -0.091210379 0.33108528 -389.26026 0 852708 -389.26026 -389.26026 0.072538722 0.1013099 0.053210882 0.063095388 -389.26026 0 Loop time of 0.566389 on 1 procs for 568 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 = -389.257420716 -389.260263125 -389.260263125 Force two-norm initial, final = 0.408452 0.000186517 Force max component initial, final = 0.33045 0.000122267 Final line search alpha, max atom move = 1 0.000122267 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47033 | 0.47033 | 0.47033 | 0.0 | 83.04 Neigh | 0.03124 | 0.03124 | 0.03124 | 0.0 | 5.52 Comm | 0.01699 | 0.01699 | 0.01699 | 0.0 | 3.00 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.10 Other | | 0.04717 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 76 Dangerous builds = 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 : 852708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852708 -389.18371 -389.18371 216.04738 106.61829 161.06651 380.45734 -389.18371 0 852800 -389.18862 -389.18862 5.2744544 6.2029533 5.7582621 3.8621477 -389.18862 0 852900 -389.18864 -389.18864 -0.72897759 -2.4823889 0.42369114 -0.12823498 -389.18864 0 853000 -389.18864 -389.18864 -0.85182995 0.49767359 -2.3117262 -0.74143729 -389.18864 0 853100 -389.18864 -389.18864 -0.95830417 -1.3274649 -0.44848517 -1.0989624 -389.18864 0 853200 -389.18864 -389.18864 -6.6212727e-06 -0.00023806291 -0.00012572507 0.00034392416 -389.18864 0 853300 -389.18864 -389.18864 9.2025004e-06 1.403142e-05 -4.3619503e-06 1.7938031e-05 -389.18864 0 853400 -389.18864 -389.18864 -7.1203661e-07 -1.5379214e-06 -5.6065107e-07 -3.7537368e-08 -389.18864 0 853500 -389.18864 -389.18864 9.8414417e-10 6.9585308e-10 2.8065031e-09 -5.4992369e-10 -389.18864 0 853537 -389.18864 -389.18864 -1.5013757e-09 -3.9189101e-10 -2.8450353e-09 -1.2672008e-09 -389.18864 0 Loop time of 0.828134 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183708716 -389.188643843 -389.188643843 Force two-norm initial, final = 0.550953 9.56257e-12 Force max component initial, final = 0.459079 3.43398e-12 Final line search alpha, max atom move = 1 3.43398e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69635 | 0.69635 | 0.69635 | 0.0 | 84.09 Neigh | 0.036325 | 0.036325 | 0.036325 | 0.0 | 4.39 Comm | 0.024359 | 0.024359 | 0.024359 | 0.0 | 2.94 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.09 Other | | 0.07016 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853537 -389.11079 -389.11079 278.10531 169.46546 178.55689 486.29358 -389.11079 0 853600 -389.11765 -389.11765 36.433834 84.793209 20.801556 3.7067361 -389.11765 0 853700 -389.11832 -389.11832 8.2512211 14.446274 7.3694905 2.937899 -389.11832 0 853800 -389.11836 -389.11836 0.45699589 0.74180021 0.46874865 0.1604388 -389.11836 0 853900 -389.11836 -389.11836 -0.10589927 -0.94519374 0.68030159 -0.052805659 -389.11836 0 854000 -389.11837 -389.11837 0.01455137 -0.031771418 0.060278735 0.015146793 -389.11837 0 854100 -389.11837 -389.11837 0.098885945 0.2015733 0.18022268 -0.085138145 -389.11837 0 854200 -389.11837 -389.11837 0.018560226 -0.024830505 0.051766604 0.028744581 -389.11837 0 854300 -389.11837 -389.11837 0.012196331 0.11176942 0.02805684 -0.10323726 -389.11837 0 854400 -389.11837 -389.11837 3.3608192e-05 6.0253969e-05 4.0044483e-05 5.2612263e-07 -389.11837 0 854500 -389.11837 -389.11837 -1.0437885e-07 2.1278288e-07 -1.1513365e-06 6.2541712e-07 -389.11837 0 854600 -389.11837 -389.11837 2.3410269e-07 1.9946931e-07 2.6331275e-07 2.39526e-07 -389.11837 0 854700 -389.11837 -389.11837 1.1333479e-08 5.0670653e-09 5.374745e-08 -2.4814079e-08 -389.11837 0 854728 -389.11837 -389.11837 7.119271e-09 -4.4233786e-10 4.8721583e-09 1.6927993e-08 -389.11837 0 Loop time of 1.18344 on 1 procs for 1191 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.110789246 -389.118365052 -389.118365052 Force two-norm initial, final = 0.696162 2.80859e-11 Force max component initial, final = 0.587072 2.04363e-11 Final line search alpha, max atom move = 1 2.04363e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98355 | 0.98355 | 0.98355 | 0.0 | 83.11 Neigh | 0.064043 | 0.064043 | 0.064043 | 0.0 | 5.41 Comm | 0.03544 | 0.03544 | 0.03544 | 0.0 | 2.99 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.10 Other | | 0.09902 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 144 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854728 -389.04882 -389.04882 334.05301 239.36264 186.34594 576.45045 -389.04882 0 854800 -389.05856 -389.05856 -39.070191 0.5807739 -66.029897 -51.76145 -389.05856 0 854900 -389.05899 -389.05899 0.11925771 2.8471419 -2.6390213 0.14965252 -389.05899 0 855000 -389.05899 -389.05899 -0.061487444 -0.14728328 0.051141468 -0.088320521 -389.05899 0 855100 -389.05899 -389.05899 0.00604675 -0.12794645 0.019659412 0.12642729 -389.05899 0 855200 -389.05899 -389.05899 0.0012080108 -0.0020527175 0.0078656089 -0.002188859 -389.05899 0 855300 -389.05899 -389.05899 0.00014959054 0.00014711001 0.00017374786 0.00012791376 -389.05899 0 855400 -389.05899 -389.05899 1.2892475e-06 1.2329996e-06 1.49895e-06 1.135793e-06 -389.05899 0 855500 -389.05899 -389.05899 -2.2422308e-09 -2.0576004e-09 -1.9869238e-09 -2.6821681e-09 -389.05899 0 855550 -389.05899 -389.05899 -3.6649431e-09 -1.1554741e-08 -8.2605981e-10 1.3859712e-09 -389.05899 0 Loop time of 0.806247 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048821124 -389.058994648 -389.058994648 Force two-norm initial, final = 0.824486 1.46915e-11 Force max component initial, final = 0.696376 1.39715e-11 Final line search alpha, max atom move = 1 1.39715e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67768 | 0.67768 | 0.67768 | 0.0 | 84.05 Neigh | 0.036751 | 0.036751 | 0.036751 | 0.0 | 4.56 Comm | 0.023538 | 0.023538 | 0.023538 | 0.0 | 2.92 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.09 Other | | 0.06735 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 89 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855550 -389.00682 -389.00682 372.4698 304.05249 180.80171 632.55521 -389.00682 0 855600 -389.0178 -389.0178 -8.5903319 4.3993169 3.1811682 -33.351481 -389.0178 0 855700 -389.01839 -389.01839 -50.937734 -43.870339 -68.103008 -40.839855 -389.01839 0 855800 -389.01841 -389.01841 0.082116604 -0.57718756 0.12576208 0.6977753 -389.01841 0 855900 -389.01841 -389.01841 -0.34265657 -0.53710792 -0.22043235 -0.27042942 -389.01841 0 856000 -389.01841 -389.01841 -0.3989818 -0.20567036 -0.4995651 -0.49170994 -389.01841 0 856043 -389.01841 -389.01841 -0.04473486 -0.05403543 -0.048815004 -0.031354146 -389.01841 0 Loop time of 0.520949 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006821674 -389.018412881 -389.018412881 Force two-norm initial, final = 0.910467 9.63371e-05 Force max component initial, final = 0.764791 6.53909e-05 Final line search alpha, max atom move = 1 6.53909e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41603 | 0.41603 | 0.41603 | 0.0 | 79.86 Neigh | 0.046377 | 0.046377 | 0.046377 | 0.0 | 8.90 Comm | 0.016376 | 0.016376 | 0.016376 | 0.0 | 3.14 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.09 Other | | 0.04154 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856043 -389.01599 -389.01599 47.6581 14.301897 44.411845 84.260558 -389.01599 0 856100 -389.01612 -389.01612 0.77781745 0.75859937 0.98466829 0.59018469 -389.01612 0 856200 -389.01613 -389.01613 0.84804425 2.1598008 -0.038346648 0.42267854 -389.01613 0 856300 -389.01613 -389.01613 0.20444419 0.170372 0.26665595 0.1763046 -389.01613 0 856400 -389.01613 -389.01613 0.0018703964 -0.0049536895 0.011487605 -0.00092272637 -389.01613 0 856500 -389.01613 -389.01613 6.7443684e-05 0.0021539357 -0.0028797581 0.00092815349 -389.01613 0 856600 -389.01613 -389.01613 -1.9375035e-05 -1.9325661e-05 -2.0643903e-05 -1.8155541e-05 -389.01613 0 856700 -389.01613 -389.01613 -1.016099e-09 1.7990048e-08 -2.2266797e-08 1.2284516e-09 -389.01613 0 856800 -389.01613 -389.01613 -5.5747309e-08 -3.8848285e-08 -6.6489242e-08 -6.1904399e-08 -389.01613 0 856871 -389.01613 -389.01613 2.375201e-09 3.8508812e-09 6.3383713e-09 -3.0636495e-09 -389.01613 0 Loop time of 0.81415 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 = -389.015990497 -389.01612979 -389.01612979 Force two-norm initial, final = 0.118836 1.34911e-11 Force max component initial, final = 0.101971 7.67124e-12 Final line search alpha, max atom move = 1 7.67124e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70097 | 0.70097 | 0.70097 | 0.0 | 86.10 Neigh | 0.016377 | 0.016377 | 0.016377 | 0.0 | 2.01 Comm | 0.024143 | 0.024143 | 0.024143 | 0.0 | 2.97 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.09 Other | | 0.07175 | | | 8.81 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 = 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 : 856871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856871 -388.98845 -388.98845 387.74148 351.51034 166.28758 645.42654 -388.98845 0 856900 -388.99803 -388.99803 67.225436 28.702735 119.11738 53.856196 -388.99803 0 857000 -388.99931 -388.99931 31.401145 31.463134 33.8553 28.884999 -388.99931 0 857100 -388.99935 -388.99935 -1.1928493 0.21707595 -2.0995607 -1.6960631 -388.99935 0 857200 -388.99936 -388.99936 -1.4094066 -2.7792428 -0.85469765 -0.59427932 -388.99936 0 857300 -388.99936 -388.99936 -0.012430653 -0.016477137 -0.014129779 -0.0066850429 -388.99936 0 857400 -388.99936 -388.99936 6.5889219e-05 0.00018343855 -0.00029479319 0.00030902229 -388.99936 0 857500 -388.99936 -388.99936 -2.6861964e-06 -1.1845819e-05 1.1162989e-05 -7.3757596e-06 -388.99936 0 857600 -388.99936 -388.99936 -3.8223977e-08 -1.4130348e-08 -2.8018951e-08 -7.2522631e-08 -388.99936 0 857700 -388.99936 -388.99936 -1.0356483e-08 1.3123615e-10 -1.4098284e-08 -1.7102402e-08 -388.99936 0 857727 -388.99936 -388.99936 2.1387264e-09 4.0088672e-09 9.0522774e-10 1.5020842e-09 -388.99936 0 Loop time of 0.839738 on 1 procs for 856 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 = -388.988453256 -388.999358435 -388.999358435 Force two-norm initial, final = 0.940501 8.68702e-12 Force max component initial, final = 0.781173 4.85575e-12 Final line search alpha, max atom move = 1 4.85575e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69347 | 0.69347 | 0.69347 | 0.0 | 82.58 Neigh | 0.049551 | 0.049551 | 0.049551 | 0.0 | 5.90 Comm | 0.025576 | 0.025576 | 0.025576 | 0.0 | 3.05 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.09 Other | | 0.07019 | | | 8.36 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: 19494 ave 19494 max 19494 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 = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857727 -388.99288 -388.99288 363.2211 360.12041 135.17684 594.36604 -388.99288 0 857800 -389.00075 -389.00075 -44.345018 -87.420161 0.85361199 -46.468506 -389.00075 0 857900 -389.00104 -389.00104 5.7456049 7.6115994 4.8127357 4.8124796 -389.00104 0 858000 -389.00105 -389.00105 -0.085437265 -0.079314477 0.002459127 -0.17945644 -389.00105 0 858100 -389.00105 -389.00105 -0.0015835721 -0.0011940174 0.002638042 -0.006194741 -389.00105 0 858200 -389.00105 -389.00105 6.1044522e-05 -9.7729306e-05 7.5343545e-05 0.00020551933 -389.00105 0 858300 -389.00105 -389.00105 -1.1554846e-05 -4.7479429e-06 -5.1665733e-05 2.1749138e-05 -389.00105 0 858400 -389.00105 -389.00105 8.282432e-09 3.8331061e-08 7.1236395e-08 -8.472016e-08 -389.00105 0 858500 -389.00105 -389.00105 -3.9613882e-08 -5.7474991e-08 -3.3133793e-08 -2.8232861e-08 -389.00105 0 858504 -389.00105 -389.00105 -2.0421266e-08 1.1010616e-08 -3.7053571e-08 -3.5220842e-08 -389.00105 0 Loop time of 0.762299 on 1 procs for 777 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 = -388.992879719 -389.001045354 -389.001045354 Force two-norm initial, final = 0.879612 6.67112e-11 Force max component initial, final = 0.720035 4.4932e-11 Final line search alpha, max atom move = 1 4.4932e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64593 | 0.64593 | 0.64593 | 0.0 | 84.73 Neigh | 0.027675 | 0.027675 | 0.027675 | 0.0 | 3.63 Comm | 0.022246 | 0.022246 | 0.022246 | 0.0 | 2.92 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.10 Other | | 0.06556 | | | 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: 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 = 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 : 858504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858504 -389.00925 -389.00925 313.22576 334.48215 100.44014 504.75498 -389.00925 0 858600 -389.01427 -389.01427 -0.40230504 -24.815303 11.958482 11.649906 -389.01427 0 858700 -389.01437 -389.01437 3.1969913 10.686507 -4.6912807 3.5957477 -389.01437 0 858800 -389.01439 -389.01439 -0.19375977 -0.56855359 1.1036989 -1.1164246 -389.01439 0 858900 -389.01439 -389.01439 0.25295608 0.25907149 0.21130654 0.2884902 -389.01439 0 859000 -389.01439 -389.01439 -0.014303063 0.0018681127 -0.017977021 -0.026800281 -389.01439 0 859100 -389.01439 -389.01439 -9.6722431e-05 0.0019880075 -0.0016636019 -0.00061457299 -389.01439 0 859200 -389.01439 -389.01439 -2.1314847e-05 0.00029288059 -0.00038080206 2.3976928e-05 -389.01439 0 859300 -389.01439 -389.01439 -4.0270091e-07 -4.7326788e-07 -3.7444315e-07 -3.6039172e-07 -389.01439 0 859400 -389.01439 -389.01439 -3.7498922e-10 3.7977234e-09 -3.0515048e-10 -4.6175406e-09 -389.01439 0 859437 -389.01439 -389.01439 5.1634312e-09 -7.3619173e-10 8.421731e-09 7.8047543e-09 -389.01439 0 Loop time of 0.941377 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.009252828 -389.014386608 -389.014386608 Force two-norm initial, final = 0.760049 1.40897e-11 Force max component initial, final = 0.611959 1.02188e-11 Final line search alpha, max atom move = 1 1.02188e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77211 | 0.77211 | 0.77211 | 0.0 | 82.02 Neigh | 0.059213 | 0.059213 | 0.059213 | 0.0 | 6.29 Comm | 0.029332 | 0.029332 | 0.029332 | 0.0 | 3.12 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.09 Other | | 0.07964 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 137 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859437 -389.02963 -389.02963 248.00051 282.57719 66.97739 394.44695 -389.02963 0 859500 -389.03228 -389.03228 -6.6046756 3.8353745 -17.135476 -6.5139257 -389.03228 0 859600 -389.0324 -389.0324 0.99493911 1.9195246 0.75964474 0.305648 -389.0324 0 859700 -389.0324 -389.0324 0.62178382 0.93541829 -0.22633706 1.1562702 -389.0324 0 859800 -389.0324 -389.0324 0.37364946 0.5845798 -1.0137347 1.5501033 -389.0324 0 859900 -389.0324 -389.0324 0.0016737852 -0.023106855 0.012592632 0.015535578 -389.0324 0 860000 -389.0324 -389.0324 0.0069519268 0.0047250625 0.0086790623 0.0074516556 -389.0324 0 860100 -389.0324 -389.0324 -0.00021585622 0.00050646021 -0.0010072833 -0.00014674555 -389.0324 0 860200 -389.0324 -389.0324 1.3070035e-08 -2.4204375e-07 3.0340337e-07 -2.2149511e-08 -389.0324 0 860266 -389.0324 -389.0324 -8.2282988e-08 -3.6483549e-08 -1.2782276e-08 -1.9758314e-07 -389.0324 0 Loop time of 0.80815 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.02963245 -389.032400036 -389.032400036 Force two-norm initial, final = 0.605142 2.4492e-10 Force max component initial, final = 0.478515 2.39699e-10 Final line search alpha, max atom move = 1 2.39699e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68485 | 0.68485 | 0.68485 | 0.0 | 84.74 Neigh | 0.028802 | 0.028802 | 0.028802 | 0.0 | 3.56 Comm | 0.024026 | 0.024026 | 0.024026 | 0.0 | 2.97 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.10 Other | | 0.06954 | | | 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: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860266 -389.04815 -389.04815 175.19151 213.65004 36.888763 275.03573 -389.04815 0 860300 -389.04927 -389.04927 -21.991509 14.512412 -67.561336 -12.925603 -389.04927 0 860400 -389.04938 -389.04938 -0.050289338 -0.95734522 -0.83018339 1.6366606 -389.04938 0 860500 -389.04939 -389.04939 0.19646391 0.15308546 0.24047985 0.19582643 -389.04939 0 860600 -389.04939 -389.04939 0.0018058571 -0.0086324778 0.040202525 -0.026152476 -389.04939 0 860700 -389.04939 -389.04939 -0.00029973105 -0.00021569492 -0.00026252622 -0.00042097202 -389.04939 0 860800 -389.04939 -389.04939 1.047924e-07 9.5052134e-08 1.0522593e-07 1.1409915e-07 -389.04939 0 860900 -389.04939 -389.04939 2.201367e-09 -1.8320036e-09 -6.6587201e-10 9.1019765e-09 -389.04939 0 860909 -389.04939 -389.04939 -1.3081913e-09 -3.3945248e-09 -6.8266188e-10 1.5261279e-10 -389.04939 0 Loop time of 0.635878 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.04815108 -389.049386313 -389.049386313 Force two-norm initial, final = 0.432061 4.74725e-12 Force max component initial, final = 0.3338 4.1203e-12 Final line search alpha, max atom move = 1 4.1203e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5364 | 0.5364 | 0.5364 | 0.0 | 84.36 Neigh | 0.02438 | 0.02438 | 0.02438 | 0.0 | 3.83 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 2.99 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.10 Other | | 0.05529 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19366 ave 19366 max 19366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19366 Ave neighs/atom = 166.948 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 : 860909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860909 -389.06089 -389.06089 102.93616 138.47465 10.87479 159.45903 -389.06089 0 861000 -389.06128 -389.06128 -1.293509 -3.8809022 3.9372121 -3.936837 -389.06128 0 861100 -389.06129 -389.06129 -0.5357508 -1.3896142 -0.02003763 -0.19760054 -389.06129 0 861200 -389.06129 -389.06129 -0.84329868 -1.8782224 -0.64194242 -0.0097311791 -389.06129 0 861300 -389.06129 -389.06129 -0.46033823 -0.31344828 -0.5520308 -0.5155356 -389.06129 0 861400 -389.06129 -389.06129 -0.036672013 -0.087739332 -0.21573496 0.19345825 -389.06129 0 861500 -389.06129 -389.06129 -0.16939526 0.0077063991 -0.27193894 -0.24395323 -389.06129 0 861600 -389.06129 -389.06129 -0.019022276 -0.07710854 0.031796496 -0.011754786 -389.06129 0 861700 -389.06129 -389.06129 -0.00099476474 0.00081720068 -9.8366113e-05 -0.0037031288 -389.06129 0 861800 -389.06129 -389.06129 -5.0108007e-07 -3.1151335e-07 -3.9828601e-07 -7.9344085e-07 -389.06129 0 861900 -389.06129 -389.06129 -1.505735e-09 -2.1645194e-08 1.376937e-08 3.3586194e-09 -389.06129 0 862000 -389.06129 -389.06129 5.8668673e-09 2.2020053e-08 -3.3877319e-09 -1.0317188e-09 -389.06129 0 862100 -389.06129 -389.06129 -3.7644265e-09 -4.3249339e-09 -4.9591022e-09 -2.0092435e-09 -389.06129 0 862130 -389.06129 -389.06129 -1.1868285e-09 -1.318931e-09 -2.5574951e-10 -1.9858051e-09 -389.06129 0 Loop time of 1.20124 on 1 procs for 1221 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 = -389.060887022 -389.061287164 -389.061287164 Force two-norm initial, final = 0.260566 3.85453e-12 Force max component initial, final = 0.193584 2.41082e-12 Final line search alpha, max atom move = 1 2.41082e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 86.74 Neigh | 0.014839 | 0.014839 | 0.014839 | 0.0 | 1.24 Comm | 0.034806 | 0.034806 | 0.034806 | 0.0 | 2.90 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.10 Other | | 0.1082 | | | 9.01 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: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 166.81 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862130 -389.06565 -389.06565 34.581291 62.830083 -12.039594 52.953384 -389.06565 0 862200 -389.06569 -389.06569 -0.41380025 0.24109331 -1.855773 0.37327897 -389.06569 0 862300 -389.06569 -389.06569 -0.0033949654 0.017665109 -0.039623997 0.011773992 -389.06569 0 862400 -389.06569 -389.06569 5.8354891e-05 4.7734953e-05 4.4022247e-05 8.3307475e-05 -389.06569 0 862500 -389.06569 -389.06569 4.6570321e-06 3.2752951e-06 6.3194809e-06 4.3763202e-06 -389.06569 0 862569 -389.06569 -389.06569 -6.1903143e-10 1.1211331e-09 -2.1666714e-09 -8.1155595e-10 -389.06569 0 Loop time of 0.424845 on 1 procs for 439 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.065646981 -389.065692327 -389.065692327 Force two-norm initial, final = 0.101904 1.1163e-11 Force max component initial, final = 0.0762883 2.63107e-12 Final line search alpha, max atom move = 1 2.63107e-12 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36744 | 0.36744 | 0.36744 | 0.0 | 86.49 Neigh | 0.0069644 | 0.0069644 | 0.0069644 | 0.0 | 1.64 Comm | 0.012613 | 0.012613 | 0.012613 | 0.0 | 2.97 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.10 Other | | 0.03734 | | | 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: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 862569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862569 -389.06164 -389.06164 -31.576815 -12.73685 -33.589882 -48.403712 -389.06164 0 862600 -389.06167 -389.06167 6.693723 5.4922035 7.0606537 7.5283119 -389.06167 0 862700 -389.06167 -389.06167 -0.2940954 0.025367801 -0.29355271 -0.61410128 -389.06167 0 862800 -389.06167 -389.06167 -0.44081172 -0.051955742 -0.40342591 -0.86705352 -389.06167 0 862900 -389.06167 -389.06167 -0.2424438 -0.14361852 -0.0013389831 -0.58237391 -389.06167 0 863000 -389.06167 -389.06167 -0.0064828311 -0.017979583 -0.0085240663 0.007055156 -389.06167 0 863100 -389.06167 -389.06167 0.00011210894 0.00094078319 -0.0010106375 0.00040618116 -389.06167 0 863200 -389.06167 -389.06167 6.7884301e-06 -1.5270696e-05 -1.7648228e-05 5.3284214e-05 -389.06167 0 863300 -389.06167 -389.06167 1.2074503e-06 1.4658339e-06 1.1709857e-06 9.8553132e-07 -389.06167 0 863314 -389.06167 -389.06167 2.3814729e-07 2.424038e-07 2.0561537e-07 2.664227e-07 -389.06167 0 Loop time of 0.713369 on 1 procs for 745 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 = -389.061635716 -389.061672033 -389.061672033 Force two-norm initial, final = 0.0744191 5.29104e-10 Force max component initial, final = 0.0587749 3.23506e-10 Final line search alpha, max atom move = 1 3.23506e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62047 | 0.62047 | 0.62047 | 0.0 | 86.98 Neigh | 0.0081053 | 0.0081053 | 0.0081053 | 0.0 | 1.14 Comm | 0.020438 | 0.020438 | 0.020438 | 0.0 | 2.86 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.09 Other | | 0.06354 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 863314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863314 -389.04935 -389.04935 -97.529263 -88.08715 -55.503365 -148.99727 -389.04935 0 863400 -389.0497 -389.0497 3.8708706 5.5764071 2.9766552 3.0595493 -389.0497 0 863500 -389.04971 -389.04971 0.062868605 0.10717102 0.039282163 0.042152631 -389.04971 0 863600 -389.04971 -389.04971 -0.017618419 -0.014500288 -0.03053816 -0.0078168089 -389.04971 0 863700 -389.04971 -389.04971 7.0358618e-06 -1.7596471e-06 -6.2179954e-06 2.9085228e-05 -389.04971 0 863800 -389.04971 -389.04971 8.2787919e-08 8.6414556e-08 5.7465881e-08 1.0448332e-07 -389.04971 0 863900 -389.04971 -389.04971 4.1178399e-09 1.9985583e-09 6.0917395e-09 4.263222e-09 -389.04971 0 863946 -389.04971 -389.04971 2.6499742e-10 8.7943968e-11 4.9419792e-10 2.1285038e-10 -389.04971 0 Loop time of 0.632851 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049351827 -389.049708521 -389.049708521 Force two-norm initial, final = 0.224557 1.89358e-12 Force max component initial, final = 0.180913 5.99954e-13 Final line search alpha, max atom move = 1 5.99954e-13 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54567 | 0.54567 | 0.54567 | 0.0 | 86.22 Neigh | 0.011866 | 0.011866 | 0.011866 | 0.0 | 1.87 Comm | 0.018354 | 0.018354 | 0.018354 | 0.0 | 2.90 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.09 Other | | 0.05626 | | | 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: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19367 Ave neighs/atom = 166.957 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 : 863946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863946 -389.03068 -389.03068 -165.33681 -163.11452 -79.529561 -253.36636 -389.03068 0 864000 -389.0317 -389.0317 2.5336986 -2.6880794 10.189701 0.099473922 -389.0317 0 864100 -389.03178 -389.03178 3.4337671 1.5260418 4.1044121 4.6708474 -389.03178 0 864200 -389.03178 -389.03178 -0.11022067 -0.35993214 -0.61011498 0.6393851 -389.03178 0 864300 -389.03178 -389.03178 -0.01239155 0.03460005 -0.041678709 -0.030095991 -389.03178 0 864400 -389.03178 -389.03178 -0.0011980971 0.01331483 -0.0030717331 -0.013837388 -389.03178 0 864428 -389.03178 -389.03178 -0.015844604 -0.014943064 -0.018346754 -0.014243992 -389.03178 0 Loop time of 0.517284 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030676826 -389.031782977 -389.031782977 Force two-norm initial, final = 0.384871 3.35556e-05 Force max component initial, final = 0.307591 2.22657e-05 Final line search alpha, max atom move = 1 2.22657e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42069 | 0.42069 | 0.42069 | 0.0 | 81.33 Neigh | 0.036264 | 0.036264 | 0.036264 | 0.0 | 7.01 Comm | 0.015982 | 0.015982 | 0.015982 | 0.0 | 3.09 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.10 Other | | 0.04373 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 864428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864428 -389.00913 -389.00913 -236.1856 -236.51394 -106.99712 -365.04574 -389.00913 0 864500 -389.01158 -389.01158 4.7588321 5.1578275 4.4893999 4.6292689 -389.01158 0 864600 -389.01165 -389.01165 -1.2411696 -0.66768006 -3.1613099 0.10548131 -389.01165 0 864700 -389.01165 -389.01165 -0.47779981 -0.033473824 -0.81624262 -0.583683 -389.01165 0 864800 -389.01165 -389.01165 -0.31201005 -0.53965812 -0.93614877 0.53977673 -389.01165 0 864900 -389.01165 -389.01165 -0.2332709 -0.17644638 -0.22549023 -0.29787608 -389.01165 0 865000 -389.01165 -389.01165 -0.0062140597 -0.0087221185 -0.0056650609 -0.0042549995 -389.01165 0 865100 -389.01165 -389.01165 -0.0046963308 -0.0079201012 0.0033721398 -0.009541031 -389.01165 0 865200 -389.01165 -389.01165 2.0641205e-05 2.6296344e-05 1.677651e-05 1.885076e-05 -389.01165 0 865300 -389.01165 -389.01165 3.0496208e-07 3.5112346e-07 2.9847266e-07 2.6529011e-07 -389.01165 0 865337 -389.01165 -389.01165 -1.9548998e-09 1.4679532e-09 -7.6089497e-09 2.7629698e-10 -389.01165 0 Loop time of 0.913478 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00912667 -389.0116522 -389.0116522 Force two-norm initial, final = 0.553177 1.49854e-11 Force max component initial, final = 0.443045 9.22983e-12 Final line search alpha, max atom move = 1 9.22983e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77197 | 0.77197 | 0.77197 | 0.0 | 84.51 Neigh | 0.033507 | 0.033507 | 0.033507 | 0.0 | 3.67 Comm | 0.027375 | 0.027375 | 0.027375 | 0.0 | 3.00 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.09 Other | | 0.07958 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 865337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865337 -388.99034 -388.99034 -307.81389 -302.38193 -137.44236 -483.61738 -388.99034 0 865400 -388.99503 -388.99503 -5.1048221 -24.950198 49.327876 -39.692145 -388.99503 0 865500 -388.99531 -388.99531 -0.73022447 0.1729887 0.092280793 -2.4559429 -388.99531 0 865600 -388.99532 -388.99532 -0.4731369 -0.048022523 -0.50925439 -0.86213378 -388.99532 0 865700 -388.99532 -388.99532 0.11007947 0.31115694 0.13838682 -0.11930536 -388.99532 0 865800 -388.99532 -388.99532 0.00064739194 -0.011532904 0.0083267667 0.0051483135 -388.99532 0 865900 -388.99532 -388.99532 -0.00053821311 -0.00055391446 -0.00056439137 -0.0004963335 -388.99532 0 866000 -388.99532 -388.99532 -2.9219655e-06 -4.1211648e-06 -4.5555083e-06 -8.9223444e-08 -388.99532 0 866100 -388.99532 -388.99532 -4.6745362e-07 -5.2117681e-07 -4.3289442e-07 -4.4828965e-07 -388.99532 0 866179 -388.99532 -388.99532 8.2768431e-09 1.5006514e-08 1.0341065e-08 -5.1704964e-10 -388.99532 0 Loop time of 0.857934 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 = -388.990335698 -388.995316039 -388.995316039 Force two-norm initial, final = 0.724872 3.5971e-11 Force max component initial, final = 0.586689 1.81952e-11 Final line search alpha, max atom move = 1 1.81952e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71216 | 0.71216 | 0.71216 | 0.0 | 83.01 Neigh | 0.046685 | 0.046685 | 0.046685 | 0.0 | 5.44 Comm | 0.025966 | 0.025966 | 0.025966 | 0.0 | 3.03 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.09 Other | | 0.07219 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866179 -388.98261 -388.98261 -375.58549 -352.39793 -169.38607 -604.97247 -388.98261 0 866200 -388.98963 -388.98963 -19.055521 -10.420088 -39.164858 -7.5816166 -388.98963 0 866300 -388.99122 -388.99122 67.072434 35.796066 77.818541 87.602696 -388.99122 0 866400 -388.99137 -388.99137 -1.7281876 -2.4006321 -0.30161617 -2.4823146 -388.99137 0 866500 -388.99137 -388.99137 -1.1256432 -0.26187104 -1.9908001 -1.1242584 -388.99137 0 866600 -388.99138 -388.99138 -0.95086191 -1.2979629 -0.81797253 -0.73665031 -388.99138 0 866700 -388.99138 -388.99138 -0.16826484 -0.24625361 -0.29575511 0.037214209 -388.99138 0 866800 -388.99138 -388.99138 -0.042789957 -0.0073437001 -0.033376392 -0.087649779 -388.99138 0 866900 -388.99138 -388.99138 0.0072463127 0.0080675408 0.0068710167 0.0068003806 -388.99138 0 866982 -388.99138 -388.99138 -0.001635093 -0.0015638791 -0.0015333587 -0.0018080413 -388.99138 0 Loop time of 0.86646 on 1 procs for 803 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98261457 -388.9913759 -388.9913759 Force two-norm initial, final = 0.890841 3.44606e-06 Force max component initial, final = 0.733425 2.19194e-06 Final line search alpha, max atom move = 1 2.19194e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69435 | 0.69435 | 0.69435 | 0.0 | 80.14 Neigh | 0.072521 | 0.072521 | 0.072521 | 0.0 | 8.37 Comm | 0.027271 | 0.027271 | 0.027271 | 0.0 | 3.15 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.09 Other | | 0.07137 | | | 8.24 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: 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 = 166 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866982 -388.99673 -388.99673 -432.48894 -377.74555 -200.16422 -719.55706 -388.99673 0 867000 -389.00598 -389.00598 66.285928 71.66348 62.296965 64.89734 -389.00598 0 867100 -389.00996 -389.00996 -2.1173244 -2.8729832 -4.0055054 0.5265155 -389.00996 0 867200 -389.01006 -389.01006 -0.22904391 3.0058805 -2.291019 -1.4019933 -389.01006 0 867300 -389.01007 -389.01007 -0.24238889 0.17360387 -0.71527916 -0.1854914 -389.01007 0 867400 -389.01007 -389.01007 -0.013551313 -0.029483474 -0.063459328 0.052288864 -389.01007 0 867500 -389.01007 -389.01007 0.15903141 0.15237213 0.16974841 0.15497368 -389.01007 0 867600 -389.01007 -389.01007 -0.049849266 -0.01513273 0.053298487 -0.18771355 -389.01007 0 867700 -389.01007 -389.01007 -0.018557292 -0.012174185 -0.023896548 -0.019601143 -389.01007 0 867757 -389.01007 -389.01007 0.0068717935 0.0058174072 0.0080824746 0.0067154989 -389.01007 0 Loop time of 0.830329 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 = -388.996728953 -389.010068046 -389.010068046 Force two-norm initial, final = 1.03654 1.57201e-05 Force max component initial, final = 0.871543 9.77756e-06 Final line search alpha, max atom move = 1 9.77756e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68645 | 0.68645 | 0.68645 | 0.0 | 82.67 Neigh | 0.046762 | 0.046762 | 0.046762 | 0.0 | 5.63 Comm | 0.025515 | 0.025515 | 0.025515 | 0.0 | 3.07 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.10 Other | | 0.07065 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 111 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867757 -389.04255 -389.04255 -464.87758 -368.16552 -222.83222 -803.635 -389.04255 0 867800 -389.05622 -389.05622 112.50149 235.49118 11.921076 90.092216 -389.05622 0 867900 -389.05893 -389.05893 3.2830062 3.0761856 3.6954032 3.0774298 -389.05893 0 868000 -389.05896 -389.05896 0.83992816 0.74317104 0.85742531 0.91918813 -389.05896 0 868100 -389.05896 -389.05896 1.5131988 1.4037928 2.5185133 0.61729035 -389.05896 0 868200 -389.05897 -389.05897 0.25664068 0.25580544 0.3191931 0.19492351 -389.05897 0 868300 -389.05897 -389.05897 -0.067105415 -0.070258452 -0.063555741 -0.067502051 -389.05897 0 868400 -389.05897 -389.05897 0.0020099462 0.0040445425 -0.0094793896 0.011464686 -389.05897 0 868500 -389.05897 -389.05897 -0.0065907062 -0.0069539298 -0.0062772064 -0.0065409823 -389.05897 0 868600 -389.05897 -389.05897 -1.1669248e-06 4.3879557e-06 2.5483943e-05 -3.3372673e-05 -389.05897 0 868700 -389.05897 -389.05897 -1.766826e-08 -7.3347853e-09 -2.0404212e-08 -2.5265782e-08 -389.05897 0 868800 -389.05897 -389.05897 -2.0070974e-09 -5.4872979e-10 -3.7843627e-09 -1.6881997e-09 -389.05897 0 868823 -389.05897 -389.05897 6.6119707e-09 4.0517569e-09 1.5647894e-08 1.3626077e-10 -389.05897 0 Loop time of 1.08352 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.042547748 -389.058965335 -389.058965335 Force two-norm initial, final = 1.13081 1.95823e-11 Force max component initial, final = 0.972262 1.89072e-11 Final line search alpha, max atom move = 1 1.89072e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89591 | 0.89591 | 0.89591 | 0.0 | 82.69 Neigh | 0.063028 | 0.063028 | 0.063028 | 0.0 | 5.82 Comm | 0.032649 | 0.032649 | 0.032649 | 0.0 | 3.01 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.09 Other | | 0.09071 | | | 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: 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 = 141 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 : 868823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868823 -389.12141 -389.12141 -459.27978 -321.24087 -228.1692 -828.42928 -389.12141 0 868900 -389.13645 -389.13645 64.060284 43.683143 76.703933 71.793776 -389.13645 0 869000 -389.13718 -389.13718 6.6123764 9.5685243 4.4176716 5.8509332 -389.13718 0 869100 -389.13718 -389.13718 0.067241116 0.62983627 0.052575722 -0.48068864 -389.13718 0 869200 -389.13718 -389.13718 -0.060704515 0.21848048 -0.0070667136 -0.39352731 -389.13718 0 869271 -389.13718 -389.13718 -0.0086022108 -0.0076043353 -0.0096111883 -0.0085911089 -389.13718 0 Loop time of 0.455276 on 1 procs for 448 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 = -389.121406611 -389.137183579 -389.137183579 Force two-norm initial, final = 1.13973 2.04492e-05 Force max component initial, final = 1.00101 1.16005e-05 Final line search alpha, max atom move = 1 1.16005e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37287 | 0.37287 | 0.37287 | 0.0 | 81.90 Neigh | 0.030472 | 0.030472 | 0.030472 | 0.0 | 6.69 Comm | 0.014011 | 0.014011 | 0.014011 | 0.0 | 3.08 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.09 Other | | 0.03742 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 869271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869271 -389.22269 -389.22269 -418.12467 -253.01448 -213.45853 -787.90101 -389.22269 0 869300 -389.23279 -389.23279 -75.612155 -55.02557 -29.607219 -142.20368 -389.23279 0 869400 -389.23498 -389.23498 -56.374633 -10.379664 -103.66994 -55.074289 -389.23498 0 869500 -389.23506 -389.23506 2.8835793 -0.014870206 3.4297177 5.2358904 -389.23506 0 869600 -389.23506 -389.23506 0.20161474 -0.029648798 0.26727774 0.36721529 -389.23506 0 869700 -389.23506 -389.23506 -0.074511116 -0.046774562 -0.072543511 -0.10421528 -389.23506 0 869800 -389.23506 -389.23506 -0.00044222175 -0.0032945823 -0.0039793137 0.0059472307 -389.23506 0 869900 -389.23506 -389.23506 1.3991825e-05 1.3862408e-05 1.4902135e-05 1.3210931e-05 -389.23506 0 870000 -389.23506 -389.23506 3.9881422e-08 -1.6555695e-06 1.3284393e-06 4.4677447e-07 -389.23506 0 870079 -389.23506 -389.23506 3.6988539e-09 2.6753744e-08 -8.9565891e-11 -1.5567616e-08 -389.23506 0 Loop time of 0.823329 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 = -389.222691482 -389.23506304 -389.23506304 Force two-norm initial, final = 1.06289 3.75077e-11 Force max component initial, final = 0.95097 3.22539e-11 Final line search alpha, max atom move = 1 3.22539e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67918 | 0.67918 | 0.67918 | 0.0 | 82.49 Neigh | 0.049731 | 0.049731 | 0.049731 | 0.0 | 6.04 Comm | 0.025236 | 0.025236 | 0.025236 | 0.0 | 3.07 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.09 Other | | 0.06827 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870079 -389.33088 -389.33088 -357.60581 -187.41765 -184.14484 -701.25495 -389.33088 0 870100 -389.33753 -389.33753 -204.54275 -263.24034 -332.8579 -17.530012 -389.33753 0 870200 -389.33927 -389.33927 -7.5760261 1.8764619 -15.414629 -9.1899109 -389.33927 0 870300 -389.33934 -389.33934 -3.1794195 -4.8554025 -5.2603512 0.57749526 -389.33934 0 870400 -389.33934 -389.33934 -0.25137205 -0.17494845 0.39367355 -0.97284125 -389.33934 0 870500 -389.33935 -389.33935 -0.017440528 -0.034647464 -0.034939663 0.017265544 -389.33935 0 870600 -389.33935 -389.33935 -0.010208128 -0.014366616 -0.0083780368 -0.0078797296 -389.33935 0 870700 -389.33935 -389.33935 0.00016022972 0.00014315138 0.00010244011 0.00023509766 -389.33935 0 870800 -389.33935 -389.33935 1.0286523e-09 -2.3575364e-07 -9.6513992e-08 3.3535359e-07 -389.33935 0 870900 -389.33935 -389.33935 8.7532445e-09 -2.0901055e-09 2.1472943e-08 6.876896e-09 -389.33935 0 870917 -389.33935 -389.33935 -3.3934303e-09 -8.439498e-09 -2.5616325e-09 8.2083964e-10 -389.33935 0 Loop time of 0.825847 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330883865 -389.339345505 -389.339345505 Force two-norm initial, final = 0.931492 1.24064e-11 Force max component initial, final = 0.845629 1.01676e-11 Final line search alpha, max atom move = 1 1.01676e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69082 | 0.69082 | 0.69082 | 0.0 | 83.65 Neigh | 0.040479 | 0.040479 | 0.040479 | 0.0 | 4.90 Comm | 0.024558 | 0.024558 | 0.024558 | 0.0 | 2.97 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.10 Other | | 0.06902 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 870917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870917 -389.43259 -389.43259 -293.49663 -140.98839 -147.54474 -591.95676 -389.43259 0 871000 -389.43774 -389.43774 -42.547363 -53.786473 -18.94197 -54.913647 -389.43774 0 871100 -389.43784 -389.43784 -0.89241046 -2.7315847 -1.1429881 1.1973415 -389.43784 0 871200 -389.43784 -389.43784 -0.098912873 -0.29971324 -0.095306894 0.098281512 -389.43784 0 871300 -389.43784 -389.43784 0.030547071 1.037566 -0.75981191 -0.18611282 -389.43784 0 871400 -389.43784 -389.43784 0.00019079168 -0.00042906781 -0.0062217505 0.0072231933 -389.43784 0 871500 -389.43784 -389.43784 -0.0067173384 -0.0064849838 -0.0086518858 -0.0050151457 -389.43784 0 871573 -389.43784 -389.43784 -0.00052247686 -0.00070373895 0.00032737869 -0.0011910703 -389.43784 0 Loop time of 0.656669 on 1 procs for 656 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 = -389.432587167 -389.437838688 -389.437838688 Force two-norm initial, final = 0.778006 1.88616e-06 Force max component initial, final = 0.713349 1.43564e-06 Final line search alpha, max atom move = 1 1.43564e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54344 | 0.54344 | 0.54344 | 0.0 | 82.76 Neigh | 0.037504 | 0.037504 | 0.037504 | 0.0 | 5.71 Comm | 0.02009 | 0.02009 | 0.02009 | 0.0 | 3.06 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.10 Other | | 0.05489 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 93 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 : 871573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871573 -389.51856 -389.51856 -234.82337 -119.59571 -108.99663 -475.87779 -389.51856 0 871600 -389.52108 -389.52108 -6.9105614 -6.5711286 -7.3350846 -6.825471 -389.52108 0 871700 -389.52153 -389.52153 0.86182872 -0.47692103 2.3146584 0.74774878 -389.52153 0 871800 -389.52153 -389.52153 0.52492363 0.11836406 0.69633433 0.7600725 -389.52153 0 871900 -389.52153 -389.52153 0.04845292 0.026288562 0.056243521 0.062826677 -389.52153 0 872000 -389.52153 -389.52153 0.0062812043 0.0074375816 0.0057629182 0.005643113 -389.52153 0 872100 -389.52153 -389.52153 0.00010277635 0.00012669639 9.4304394e-05 8.7328276e-05 -389.52153 0 872200 -389.52153 -389.52153 2.646448e-08 2.4174025e-06 -1.4767088e-06 -8.6130025e-07 -389.52153 0 872286 -389.52153 -389.52153 1.0461632e-09 1.1126584e-09 -6.7046699e-11 2.092878e-09 -389.52153 0 Loop time of 0.715982 on 1 procs for 713 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 = -389.518555427 -389.521529667 -389.521529667 Force two-norm initial, final = 0.622983 6.89562e-12 Force max component initial, final = 0.573186 2.52129e-12 Final line search alpha, max atom move = 1 2.52129e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60323 | 0.60323 | 0.60323 | 0.0 | 84.25 Neigh | 0.029195 | 0.029195 | 0.029195 | 0.0 | 4.08 Comm | 0.021133 | 0.021133 | 0.021133 | 0.0 | 2.95 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.10 Other | | 0.0616 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 872286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872286 -389.58336 -389.58336 -177.13936 -108.95967 -70.700379 -351.75802 -389.58336 0 872300 -389.58442 -389.58442 -11.293644 -32.851506 -38.851299 37.821874 -389.58442 0 872400 -389.58479 -389.58479 1.0235655 2.5365471 3.4647982 -2.9306489 -389.58479 0 872500 -389.5848 -389.5848 -2.0530987 -2.5074786 -3.1896232 -0.46219418 -389.5848 0 872600 -389.5848 -389.5848 -0.87962107 -0.15196069 -2.045662 -0.44124056 -389.5848 0 872700 -389.5848 -389.5848 -0.38591273 -1.1551287 -1.0841084 1.081499 -389.5848 0 872800 -389.5848 -389.5848 -0.00015252395 -0.00028463165 0.00049629189 -0.00066923208 -389.5848 0 872900 -389.5848 -389.5848 -0.00081823534 -0.00023789013 -0.0010971421 -0.0011196739 -389.5848 0 873000 -389.5848 -389.5848 1.26341e-05 1.2714849e-05 1.2790441e-05 1.239701e-05 -389.5848 0 873100 -389.5848 -389.5848 4.1969654e-10 -1.8779263e-09 5.9813382e-09 -2.8443223e-09 -389.5848 0 873130 -389.5848 -389.5848 -6.6355679e-09 -7.4673685e-09 -2.3938091e-09 -1.0045526e-08 -389.5848 0 Loop time of 0.846006 on 1 procs for 844 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 = -389.58335638 -389.584804406 -389.584804406 Force two-norm initial, final = 0.463317 1.89327e-11 Force max component initial, final = 0.423536 1.20969e-11 Final line search alpha, max atom move = 1 1.20969e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70615 | 0.70615 | 0.70615 | 0.0 | 83.47 Neigh | 0.042135 | 0.042135 | 0.042135 | 0.0 | 4.98 Comm | 0.025286 | 0.025286 | 0.025286 | 0.0 | 2.99 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.09 Other | | 0.0715 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873130 -389.62437 -389.62437 -113.71616 -85.495356 -33.934048 -221.71908 -389.62437 0 873200 -389.62487 -389.62487 5.2386878 0.67117289 9.882412 5.1624785 -389.62487 0 873300 -389.6249 -389.6249 -0.36410222 -0.41732797 -0.20822637 -0.46675232 -389.6249 0 873400 -389.6249 -389.6249 -0.089906565 -0.06427081 -0.065827583 -0.1396213 -389.6249 0 873500 -389.6249 -389.6249 -0.00022549595 -0.00021810677 -0.00023552449 -0.00022285658 -389.6249 0 873600 -389.6249 -389.6249 -1.1926629e-06 -2.5689999e-07 -1.5175726e-06 -1.8035163e-06 -389.6249 0 873680 -389.6249 -389.6249 7.6086186e-10 8.5981842e-10 3.9542674e-10 1.0273404e-09 -389.6249 0 Loop time of 0.546727 on 1 procs for 550 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 = -389.624373379 -389.624898566 -389.624898566 Force two-norm initial, final = 0.295689 3.49642e-12 Force max component initial, final = 0.266896 1.23676e-12 Final line search alpha, max atom move = 1 1.23676e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46523 | 0.46523 | 0.46523 | 0.0 | 85.09 Neigh | 0.017397 | 0.017397 | 0.017397 | 0.0 | 3.18 Comm | 0.015941 | 0.015941 | 0.015941 | 0.0 | 2.92 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.04753 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 40 Dangerous builds = 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 : 873680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873680 -389.64156 -389.64156 -49.149886 -51.670001 -0.89777175 -94.881885 -389.64156 0 873700 -389.64163 -389.64163 -13.891423 -23.256751 -6.5313362 -11.886183 -389.64163 0 873800 -389.64165 -389.64165 1.4657334 1.3694059 1.9767832 1.0510109 -389.64165 0 873900 -389.64165 -389.64165 1.1951852 0.82670599 1.7141289 1.0447206 -389.64165 0 874000 -389.64165 -389.64165 0.40298016 0.083570907 0.45324722 0.67212235 -389.64165 0 874100 -389.64165 -389.64165 0.0022513127 0.0096884213 -0.0092661399 0.0063316568 -389.64165 0 874200 -389.64165 -389.64165 0.0010356594 0.0013868962 0.00081661391 0.00090346808 -389.64165 0 874300 -389.64165 -389.64165 0.00013692491 0.0002209167 1.3869399e-05 0.00017598863 -389.64165 0 874400 -389.64165 -389.64165 4.2553458e-06 4.0650707e-06 4.2634551e-06 4.4375116e-06 -389.64165 0 874500 -389.64165 -389.64165 5.3841267e-08 9.0274398e-08 1.3962112e-08 5.7287291e-08 -389.64165 0 874570 -389.64165 -389.64165 1.2848352e-08 3.4395646e-08 3.4495272e-09 6.9988293e-10 -389.64165 0 Loop time of 0.845134 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.641557831 -389.641647152 -389.641647152 Force two-norm initial, final = 0.132476 4.19373e-11 Force max component initial, final = 0.114198 4.13963e-11 Final line search alpha, max atom move = 1 4.13963e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74097 | 0.74097 | 0.74097 | 0.0 | 87.67 Neigh | 0.0055425 | 0.0055425 | 0.0055425 | 0.0 | 0.66 Comm | 0.023639 | 0.023639 | 0.023639 | 0.0 | 2.80 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.10 Other | | 0.07399 | | | 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: 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 : 874570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874570 -389.63717 -389.63717 11.605396 -14.394019 26.666609 22.5436 -389.63717 0 874600 -389.63717 -389.63717 0.10229101 0.03443322 0.1015998 0.17084003 -389.63717 0 874700 -389.63717 -389.63717 -0.30320321 -0.33768017 -0.23188328 -0.3400462 -389.63717 0 874800 -389.63717 -389.63717 0.0018529973 0.0075832689 -0.0042393566 0.0022150795 -389.63717 0 874818 -389.63717 -389.63717 0.0012483737 0.0050459954 -0.0028038596 0.0015029854 -389.63717 0 Loop time of 0.22696 on 1 procs for 248 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 = -389.637165557 -389.637172065 -389.637172065 Force two-norm initial, final = 0.0459692 1.01541e-05 Force max component initial, final = 0.0320934 6.07319e-06 Final line search alpha, max atom move = 1 6.07319e-06 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19896 | 0.19896 | 0.19896 | 0.0 | 87.66 Neigh | 0.0015121 | 0.0015121 | 0.0015121 | 0.0 | 0.67 Comm | 0.0064044 | 0.0064044 | 0.0064044 | 0.0 | 2.82 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.10 Other | | 0.0198 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 4 Dangerous builds = 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 : 874818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874818 -389.61521 -389.61521 65.434261 21.965223 47.584058 126.7535 -389.61521 0 874900 -389.61536 -389.61536 5.2058569 8.2703502 2.0073666 5.3398539 -389.61536 0 875000 -389.61536 -389.61536 -0.048720169 0.04301959 0.031168498 -0.2203486 -389.61536 0 875100 -389.61536 -389.61536 -0.0039410713 -0.0060099038 -0.0061433133 0.00033000316 -389.61536 0 875186 -389.61536 -389.61536 -0.00055657359 -0.00045755142 -0.00037605505 -0.00083611429 -389.61536 0 Loop time of 0.375938 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.615207069 -389.615361333 -389.615361333 Force two-norm initial, final = 0.168317 2.76357e-06 Force max component initial, final = 0.152551 1.00624e-06 Final line search alpha, max atom move = 1 1.00624e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31478 | 0.31478 | 0.31478 | 0.0 | 83.73 Neigh | 0.017293 | 0.017293 | 0.017293 | 0.0 | 4.60 Comm | 0.011207 | 0.011207 | 0.011207 | 0.0 | 2.98 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.08 Other | | 0.03229 | | | 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: 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 = 40 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 : 875186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875186 -389.58082 -389.58082 109.99889 54.120552 61.087416 214.7887 -389.58082 0 875200 -389.58112 -389.58112 2.1001432 -17.830731 -1.8696057 26.000767 -389.58112 0 875300 -389.58125 -389.58125 0.50284886 0.88684729 0.50901814 0.11268116 -389.58125 0 875400 -389.58125 -389.58125 -0.043452221 -0.082429861 -0.21060901 0.16268221 -389.58125 0 875500 -389.58125 -389.58125 0.10905424 0.11741892 0.1551633 0.054580495 -389.58125 0 875600 -389.58125 -389.58125 -0.00065671822 0.011973137 -0.02630114 0.012357848 -389.58125 0 875700 -389.58125 -389.58125 -1.726341e-06 9.9546463e-07 -5.9096501e-06 -2.6483744e-07 -389.58125 0 875800 -389.58125 -389.58125 -8.2586806e-08 -1.2549522e-07 -9.1171319e-08 -3.1093883e-08 -389.58125 0 875865 -389.58125 -389.58125 -2.6779225e-09 -4.1285615e-09 -3.5852899e-09 -3.1991591e-10 -389.58125 0 Loop time of 0.67758 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.580819776 -389.581247279 -389.581247279 Force two-norm initial, final = 0.281463 1.2665e-11 Force max component initial, final = 0.258525 4.97006e-12 Final line search alpha, max atom move = 1 4.97006e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58004 | 0.58004 | 0.58004 | 0.0 | 85.60 Neigh | 0.018488 | 0.018488 | 0.018488 | 0.0 | 2.73 Comm | 0.019522 | 0.019522 | 0.019522 | 0.0 | 2.88 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.10 Other | | 0.05873 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 875865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875865 -389.5396 -389.5396 142.98372 78.793034 66.645906 283.51221 -389.5396 0 875900 -389.54027 -389.54027 -2.0552351 -2.5842122 -3.2328079 -0.34868512 -389.54027 0 876000 -389.54033 -389.54033 -1.7624569 -3.5338478 -0.72880094 -1.0247218 -389.54033 0 876100 -389.54033 -389.54033 -0.42291062 -0.2666463 0.17113274 -1.1732183 -389.54033 0 876200 -389.54033 -389.54033 -0.55525097 -0.33475622 -0.59613645 -0.73486025 -389.54033 0 876300 -389.54033 -389.54033 0.031519569 -0.10736553 0.13829201 0.063632226 -389.54033 0 876400 -389.54033 -389.54033 0.040994661 0.060779055 0.015562691 0.046642238 -389.54033 0 876500 -389.54033 -389.54033 -0.009260439 -0.01319631 -0.025662129 0.011077123 -389.54033 0 876575 -389.54033 -389.54033 0.00060260551 -0.0034962818 0.007875899 -0.0025718007 -389.54033 0 Loop time of 0.724317 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.539604181 -389.540333155 -389.540333155 Force two-norm initial, final = 0.368942 1.25793e-05 Force max component initial, final = 0.341293 9.48391e-06 Final line search alpha, max atom move = 1 9.48391e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61203 | 0.61203 | 0.61203 | 0.0 | 84.50 Neigh | 0.026474 | 0.026474 | 0.026474 | 0.0 | 3.66 Comm | 0.021505 | 0.021505 | 0.021505 | 0.0 | 2.97 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.09 Other | | 0.0635 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 876575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876575 -389.49693 -389.49693 161.76579 92.082066 64.092215 329.12308 -389.49693 0 876600 -389.49773 -389.49773 7.003236 -5.4094906 11.767777 14.651422 -389.49773 0 876700 -389.49789 -389.49789 -10.422538 -3.5592256 -11.369515 -16.338872 -389.49789 0 876800 -389.4979 -389.4979 -0.10713684 0.078917705 -0.21494675 -0.18538148 -389.4979 0 876900 -389.4979 -389.4979 -0.049878179 -0.013972415 -0.030882152 -0.10477997 -389.4979 0 877000 -389.4979 -389.4979 0.0010398493 -0.023245624 -0.0048950347 0.031260206 -389.4979 0 877100 -389.4979 -389.4979 0.00060527864 -0.0037835175 0.0019723907 0.0036269627 -389.4979 0 877200 -389.4979 -389.4979 0.010442571 0.0092002105 0.0098123847 0.012315118 -389.4979 0 877300 -389.4979 -389.4979 -7.691855e-06 -1.2246411e-05 0.00013799073 -0.00014881989 -389.4979 0 877400 -389.4979 -389.4979 -3.8386422e-07 -3.8174262e-07 -3.802427e-07 -3.8960734e-07 -389.4979 0 877500 -389.4979 -389.4979 4.2600216e-08 3.3375827e-08 3.9497716e-08 5.4927105e-08 -389.4979 0 877600 -389.4979 -389.4979 -1.2941154e-08 -1.5213316e-08 -1.109046e-08 -1.2519687e-08 -389.4979 0 877611 -389.4979 -389.4979 -6.0246344e-09 -8.433107e-09 -7.7823273e-09 -1.8584689e-09 -389.4979 0 Loop time of 1.01719 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496933718 -389.497895312 -389.497895312 Force two-norm initial, final = 0.424503 1.56008e-11 Force max component initial, final = 0.396279 1.0156e-11 Final line search alpha, max atom move = 1 1.0156e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86369 | 0.86369 | 0.86369 | 0.0 | 84.91 Neigh | 0.035541 | 0.035541 | 0.035541 | 0.0 | 3.49 Comm | 0.029967 | 0.029967 | 0.029967 | 0.0 | 2.95 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.09 Other | | 0.0868 | | | 8.53 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: 19486 ave 19486 max 19486 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 = 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 : 877611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877611 -389.45731 -389.45731 165.43562 91.878382 55.545465 348.88301 -389.45731 0 877700 -389.45833 -389.45833 2.1830781 14.138836 -1.5148659 -6.0747354 -389.45833 0 877800 -389.45834 -389.45834 2.1950248 3.5729007 -0.93515661 3.9473304 -389.45834 0 877900 -389.45835 -389.45835 2.7723111 0.21728017 4.6462435 3.4534096 -389.45835 0 878000 -389.45836 -389.45836 -0.30432454 0.026478033 1.4154137 -2.3548654 -389.45836 0 878100 -389.45836 -389.45836 -0.42460904 -0.44036337 -0.34245745 -0.49100629 -389.45836 0 878200 -389.45836 -389.45836 -0.00067014577 -0.00097597966 -0.0017014004 0.00066694279 -389.45836 0 878300 -389.45836 -389.45836 -6.9937918e-05 -7.791952e-05 -0.00021192038 8.0026143e-05 -389.45836 0 878400 -389.45836 -389.45836 -9.404235e-08 9.7906014e-08 1.74494e-08 -3.9748246e-07 -389.45836 0 878500 -389.45836 -389.45836 1.0918089e-07 9.3018148e-08 7.2545172e-08 1.6197936e-07 -389.45836 0 878600 -389.45836 -389.45836 -4.8894653e-09 1.524915e-09 5.7020022e-10 -1.6763511e-08 -389.45836 0 878659 -389.45836 -389.45836 -4.7219077e-11 -7.5799698e-10 -4.237455e-11 6.587143e-10 -389.45836 0 Loop time of 1.05619 on 1 procs for 1048 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457312908 -389.458359642 -389.458359642 Force two-norm initial, final = 0.444898 1.74532e-12 Force max component initial, final = 0.420171 9.13084e-13 Final line search alpha, max atom move = 1 9.13084e-13 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89283 | 0.89283 | 0.89283 | 0.0 | 84.53 Neigh | 0.040938 | 0.040938 | 0.040938 | 0.0 | 3.88 Comm | 0.031006 | 0.031006 | 0.031006 | 0.0 | 2.94 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.10 Other | | 0.09017 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 878659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878659 -389.42398 -389.42398 156.72093 79.731393 45.288993 345.1424 -389.42398 0 878700 -389.42481 -389.42481 -35.894578 -36.830544 -35.295623 -35.557566 -389.42481 0 878800 -389.42495 -389.42495 1.3411405 1.9230262 1.0150142 1.0853812 -389.42495 0 878900 -389.42495 -389.42495 -0.4466234 -0.48241051 -0.38326648 -0.4741932 -389.42495 0 879000 -389.42495 -389.42495 5.5848231e-05 -0.0031398935 0.0020710125 0.0012364257 -389.42495 0 879100 -389.42495 -389.42495 5.9710289e-09 3.2014557e-07 9.2779892e-08 -3.9501238e-07 -389.42495 0 879200 -389.42495 -389.42495 3.4267847e-08 2.6445773e-08 2.7699802e-08 4.8657967e-08 -389.42495 0 879265 -389.42495 -389.42495 -2.2054413e-09 -2.4111677e-09 -2.2050671e-09 -2.0000892e-09 -389.42495 0 Loop time of 0.623891 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423981806 -389.424952044 -389.424952044 Force two-norm initial, final = 0.434443 4.91994e-12 Force max component initial, final = 0.415771 2.90524e-12 Final line search alpha, max atom move = 1 2.90524e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53121 | 0.53121 | 0.53121 | 0.0 | 85.14 Neigh | 0.01933 | 0.01933 | 0.01933 | 0.0 | 3.10 Comm | 0.018309 | 0.018309 | 0.018309 | 0.0 | 2.93 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.10 Other | | 0.05432 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879265 -389.39891 -389.39891 140.29499 60.210279 37.40375 323.27094 -389.39891 0 879300 -389.39959 -389.39959 6.5774273 10.533306 -13.414227 22.613203 -389.39959 0 879400 -389.39969 -389.39969 -0.082091682 -0.60599383 1.2813501 -0.92163132 -389.39969 0 879500 -389.39969 -389.39969 -0.2802956 -0.57397379 -0.095829767 -0.17108323 -389.39969 0 879600 -389.39969 -389.39969 -0.0084433638 0.064278124 0.010144369 -0.099752585 -389.39969 0 879700 -389.39969 -389.39969 0.0025049687 0.0065979366 0.0023380659 -0.0014210965 -389.39969 0 879800 -389.39969 -389.39969 -0.0047824266 -0.005937685 -0.0039649196 -0.0044446751 -389.39969 0 879860 -389.39969 -389.39969 0.00032653499 0.0001622606 0.00011007666 0.00070726771 -389.39969 0 Loop time of 0.594159 on 1 procs for 595 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 = -389.398912455 -389.399692408 -389.399692408 Force two-norm initial, final = 0.401772 8.84774e-07 Force max component initial, final = 0.389522 8.52078e-07 Final line search alpha, max atom move = 1 8.52078e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50019 | 0.50019 | 0.50019 | 0.0 | 84.18 Neigh | 0.02551 | 0.02551 | 0.02551 | 0.0 | 4.29 Comm | 0.017729 | 0.017729 | 0.017729 | 0.0 | 2.98 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.09 Other | | 0.05004 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 879860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879860 -389.38298 -389.38298 117.96438 35.173802 32.302273 286.41705 -389.38298 0 879900 -389.38347 -389.38347 4.0223914 -5.340236 11.343172 6.0642386 -389.38347 0 880000 -389.38353 -389.38353 -2.0665586 -1.8343613 -1.5013256 -2.8639888 -389.38353 0 880100 -389.38353 -389.38353 -0.38822775 -0.4744586 -0.32025584 -0.36996882 -389.38353 0 880200 -389.38353 -389.38353 -0.30347134 -0.5031516 -0.10763869 -0.29962374 -389.38353 0 880300 -389.38353 -389.38353 -0.00037363121 -0.00096924906 0.0032955495 -0.003447194 -389.38353 0 880400 -389.38353 -389.38353 -7.8874665e-07 -1.0552868e-06 -6.3932239e-07 -6.7163076e-07 -389.38353 0 880480 -389.38353 -389.38353 7.0958338e-08 8.6118192e-08 6.3982941e-08 6.2773881e-08 -389.38353 0 Loop time of 0.591125 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 = -389.382984753 -389.383525967 -389.383525967 Force two-norm initial, final = 0.351825 1.50602e-10 Force max component initial, final = 0.345195 1.03814e-10 Final line search alpha, max atom move = 1 1.03814e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50433 | 0.50433 | 0.50433 | 0.0 | 85.32 Neigh | 0.017464 | 0.017464 | 0.017464 | 0.0 | 2.95 Comm | 0.017314 | 0.017314 | 0.017314 | 0.0 | 2.93 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.10 Other | | 0.05128 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880480 -389.37616 -389.37616 91.377509 6.6727845 29.175697 238.28405 -389.37616 0 880500 -389.37639 -389.37639 -1.6646794 51.423343 -51.704332 -4.7130487 -389.37639 0 880600 -389.37649 -389.37649 0.70884256 0.66561916 0.77411346 0.68679507 -389.37649 0 880700 -389.37649 -389.37649 0.13216004 0.29659055 0.17890468 -0.07901512 -389.37649 0 880800 -389.37649 -389.37649 0.074527289 0.011502585 0.20205261 0.010026669 -389.37649 0 880900 -389.37649 -389.37649 -0.014451953 -0.058082361 -0.031740698 0.046467201 -389.37649 0 881000 -389.37649 -389.37649 -0.0008105851 -0.00027638731 -0.0020091066 -0.00014626139 -389.37649 0 881100 -389.37649 -389.37649 -0.00050647586 -0.00049683232 -0.00051868626 -0.00050390899 -389.37649 0 881200 -389.37649 -389.37649 -2.1725329e-06 -2.078622e-06 -2.3293565e-06 -2.1096202e-06 -389.37649 0 881300 -389.37649 -389.37649 -4.9291196e-08 -1.148058e-07 -1.4617453e-08 -1.8450333e-08 -389.37649 0 881309 -389.37649 -389.37649 -4.4190384e-08 -4.3150168e-08 -3.4862062e-08 -5.4558924e-08 -389.37649 0 Loop time of 0.817755 on 1 procs for 829 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 = -389.37616282 -389.37648932 -389.37648932 Force two-norm initial, final = 0.290754 9.50612e-11 Force max component initial, final = 0.287241 6.57591e-11 Final line search alpha, max atom move = 1 6.57591e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69469 | 0.69469 | 0.69469 | 0.0 | 84.95 Neigh | 0.02646 | 0.02646 | 0.02646 | 0.0 | 3.24 Comm | 0.024043 | 0.024043 | 0.024043 | 0.0 | 2.94 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.10 Other | | 0.07158 | | | 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: 19510 ave 19510 max 19510 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 : 881309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881309 -389.3777 -389.3777 62.743402 -22.51491 26.851883 183.89323 -389.3777 0 881400 -389.37789 -389.37789 1.9232088 3.4836309 -0.34067166 2.6266672 -389.37789 0 881500 -389.37789 -389.37789 1.6097718 1.3842526 2.5267012 0.91836155 -389.37789 0 881600 -389.37789 -389.37789 0.60926292 0.96182126 -0.13074895 0.99671645 -389.37789 0 881700 -389.37789 -389.37789 -0.44330187 -0.22551153 -0.31304605 -0.79134804 -389.37789 0 881800 -389.37789 -389.37789 -2.1326665e-05 0.023923552 -0.0041392908 -0.019848242 -389.37789 0 881900 -389.37789 -389.37789 -0.0010208725 0.015567688 -0.023738598 0.0051082922 -389.37789 0 882000 -389.37789 -389.37789 0.0019707881 -0.00042147387 0.00422756 0.0021062782 -389.37789 0 882100 -389.37789 -389.37789 -4.9698017e-05 -4.3675537e-05 -4.6481632e-05 -5.8936881e-05 -389.37789 0 882200 -389.37789 -389.37789 -1.0664604e-08 5.587107e-09 1.4284797e-08 -5.1865715e-08 -389.37789 0 882300 -389.37789 -389.37789 -2.5165888e-09 -1.8405987e-09 -7.2492673e-10 -4.984241e-09 -389.37789 0 882383 -389.37789 -389.37789 -1.5314474e-09 -1.5931273e-09 -1.6102845e-09 -1.3909303e-09 -389.37789 0 Loop time of 1.04878 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37770276 -389.377889531 -389.377889531 Force two-norm initial, final = 0.227333 3.65133e-12 Force max component initial, final = 0.221709 1.94169e-12 Final line search alpha, max atom move = 1 1.94169e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90151 | 0.90151 | 0.90151 | 0.0 | 85.96 Neigh | 0.022433 | 0.022433 | 0.022433 | 0.0 | 2.14 Comm | 0.030373 | 0.030373 | 0.030373 | 0.0 | 2.90 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.10 Other | | 0.09317 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 882383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882383 -389.38628 -389.38628 34.418641 -49.33044 24.245251 128.34111 -389.38628 0 882400 -389.38638 -389.38638 -0.88625812 2.1171115 -2.9431952 -1.8326907 -389.38638 0 882500 -389.38641 -389.38641 0.65304292 0.7638299 0.5883496 0.60694925 -389.38641 0 882600 -389.38641 -389.38641 -0.31276261 -0.20717688 -0.39617559 -0.33493535 -389.38641 0 882700 -389.38641 -389.38641 -0.025623791 0.0061632023 -0.019521381 -0.063513195 -389.38641 0 882800 -389.38641 -389.38641 0.032456904 0.027608981 0.038751811 0.03100992 -389.38641 0 882900 -389.38641 -389.38641 3.7906501e-06 1.3267245e-05 8.0852453e-06 -9.9805399e-06 -389.38641 0 883000 -389.38641 -389.38641 -8.6980844e-06 -4.9992556e-06 -8.1796424e-06 -1.2915355e-05 -389.38641 0 883100 -389.38641 -389.38641 -5.4380908e-08 8.5736144e-08 -1.4703344e-07 -1.0184543e-07 -389.38641 0 883107 -389.38641 -389.38641 -9.4296028e-08 -1.2094815e-07 -5.5935003e-08 -1.0600493e-07 -389.38641 0 Loop time of 0.706708 on 1 procs for 724 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 = -389.386283318 -389.386412837 -389.386412837 Force two-norm initial, final = 0.171747 2.05722e-10 Force max component initial, final = 0.154749 1.45859e-10 Final line search alpha, max atom move = 1 1.45859e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60995 | 0.60995 | 0.60995 | 0.0 | 86.31 Neigh | 0.0127 | 0.0127 | 0.0127 | 0.0 | 1.80 Comm | 0.020617 | 0.020617 | 0.020617 | 0.0 | 2.92 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.10 Other | | 0.0626 | | | 8.86 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: 19502 ave 19502 max 19502 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 : 883107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883107 -389.40001 -389.40001 9.4377182 -69.931577 21.848464 76.396267 -389.40001 0 883200 -389.40013 -389.40013 1.8518705 0.97627729 1.7771056 2.8022286 -389.40013 0 883300 -389.40013 -389.40013 0.61462515 0.57069161 1.1046647 0.16851917 -389.40013 0 883400 -389.40013 -389.40013 0.90772841 0.56879305 1.4477681 0.70662409 -389.40013 0 883500 -389.40013 -389.40013 -0.070795692 -0.20415847 0.011555497 -0.0197841 -389.40013 0 883600 -389.40013 -389.40013 1.8439523e-05 4.0776621e-05 9.4351542e-05 -7.9809594e-05 -389.40013 0 883700 -389.40013 -389.40013 0.00014328073 0.00013607953 0.0001530137 0.00014074895 -389.40013 0 883800 -389.40013 -389.40013 -2.9110702e-07 -2.4764805e-07 -4.8011408e-07 -1.4555893e-07 -389.40013 0 883899 -389.40013 -389.40013 -5.4361044e-08 -5.3207559e-08 -7.9791941e-08 -3.0083632e-08 -389.40013 0 Loop time of 0.779198 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 = -389.40000738 -389.400131907 -389.400131907 Force two-norm initial, final = 0.133817 1.23167e-10 Force max component initial, final = 0.0921206 9.62127e-11 Final line search alpha, max atom move = 1 9.62127e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67907 | 0.67907 | 0.67907 | 0.0 | 87.15 Neigh | 0.0046768 | 0.0046768 | 0.0046768 | 0.0 | 0.60 Comm | 0.022678 | 0.022678 | 0.022678 | 0.0 | 2.91 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.10 Other | | 0.07183 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883899 -389.41631 -389.41631 -9.5058768 -81.64337 20.982993 32.142747 -389.41631 0 883900 -389.41632 -389.41632 26.84514 26.897554 29.041391 24.596474 -389.41632 0 884000 -389.41644 -389.41644 0.89650527 0.62847239 1.1522772 0.90876622 -389.41644 0 884100 -389.41644 -389.41644 0.42530136 0.45589472 0.32078523 0.49922412 -389.41644 0 884200 -389.41644 -389.41644 0.30919676 0.36889829 0.20273211 0.35595988 -389.41644 0 884300 -389.41644 -389.41644 0.019490223 0.031939738 0.013568446 0.012962485 -389.41644 0 884400 -389.41644 -389.41644 0.0014973851 0.00083214432 0.0017961374 0.0018638735 -389.41644 0 884500 -389.41644 -389.41644 8.8913039e-05 8.6640525e-05 0.00011801369 6.2084903e-05 -389.41644 0 884600 -389.41644 -389.41644 1.1210749e-08 2.0429897e-08 7.2407206e-08 -5.9204855e-08 -389.41644 0 884700 -389.41644 -389.41644 -1.9599956e-08 -2.2026897e-08 -1.9009984e-08 -1.7762987e-08 -389.41644 0 884714 -389.41644 -389.41644 2.881528e-09 7.0076566e-09 1.6810376e-11 1.6201171e-09 -389.41644 0 Loop time of 0.753249 on 1 procs for 815 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 = -389.41631434 -389.416441712 -389.416441712 Force two-norm initial, final = 0.116552 1.23287e-11 Force max component initial, final = 0.0984488 8.45108e-12 Final line search alpha, max atom move = 1 8.45108e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65683 | 0.65683 | 0.65683 | 0.0 | 87.20 Neigh | 0.0069931 | 0.0069931 | 0.0069931 | 0.0 | 0.93 Comm | 0.021699 | 0.021699 | 0.021699 | 0.0 | 2.88 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.10 Other | | 0.06677 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 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 : 884714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884714 -389.43195 -389.43195 -19.807986 -82.694768 23.399096 -0.12828412 -389.43195 0 884800 -389.43205 -389.43205 -0.17255037 -0.24068786 -0.077267922 -0.19969534 -389.43205 0 884900 -389.43205 -389.43205 -0.0013877808 -0.0032424043 -0.0043191719 0.0033982339 -389.43205 0 885000 -389.43205 -389.43205 -0.0022584552 -0.0034727262 -0.0030114558 -0.00029118365 -389.43205 0 885100 -389.43205 -389.43205 -5.801435e-06 -7.0239244e-06 -6.3523462e-06 -4.0280345e-06 -389.43205 0 885200 -389.43205 -389.43205 3.2057965e-08 1.7279982e-08 7.8118883e-08 7.750287e-10 -389.43205 0 885300 -389.43205 -389.43205 -2.6929447e-08 -2.2071109e-08 -4.8173995e-08 -1.0543237e-08 -389.43205 0 885309 -389.43205 -389.43205 1.1991452e-08 3.0589222e-08 6.1959078e-10 4.7655448e-09 -389.43205 0 Loop time of 0.549335 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431949489 -389.432054903 -389.432054903 Force two-norm initial, final = 0.110069 3.89701e-11 Force max component initial, final = 0.0997148 3.68883e-11 Final line search alpha, max atom move = 1 3.68883e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48021 | 0.48021 | 0.48021 | 0.0 | 87.42 Neigh | 0.0031953 | 0.0031953 | 0.0031953 | 0.0 | 0.58 Comm | 0.015703 | 0.015703 | 0.015703 | 0.0 | 2.86 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.10 Other | | 0.04956 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 885309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885309 -389.44314 -389.44314 -18.492682 -70.890919 29.806977 -14.394104 -389.44314 0 885400 -389.44319 -389.44319 -0.04569825 -0.013925107 -0.22261845 0.09944881 -389.44319 0 885500 -389.44319 -389.44319 0.011341483 0.01102047 0.005813861 0.017190118 -389.44319 0 885600 -389.44319 -389.44319 6.343181e-05 2.9455947e-05 7.8434917e-05 8.2404565e-05 -389.44319 0 885700 -389.44319 -389.44319 -1.2838858e-05 -1.6835677e-05 -2.6293351e-05 4.6124532e-06 -389.44319 0 885800 -389.44319 -389.44319 3.6177577e-10 9.5763289e-10 2.6859772e-10 -1.4090331e-10 -389.44319 0 885808 -389.44319 -389.44319 3.3868585e-10 -1.1644793e-09 -1.7909092e-09 3.971446e-09 -389.44319 0 Loop time of 0.438778 on 1 procs for 499 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443141196 -389.443194928 -389.443194928 Force two-norm initial, final = 0.0976209 7.25191e-12 Force max component initial, final = 0.0854786 4.78855e-12 Final line search alpha, max atom move = 1 4.78855e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38706 | 0.38706 | 0.38706 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012448 | 0.012448 | 0.012448 | 0.0 | 2.84 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.10 Other | | 0.03873 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 885808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885808 -389.44597 -389.44597 -5.9803392 -49.186019 40.40398 -9.1589793 -389.44597 0 885900 -389.44598 -389.44598 -0.12507055 -0.20520427 0.060996073 -0.23100345 -389.44598 0 886000 -389.44598 -389.44598 -0.064184349 -0.19184804 -0.099501345 0.098796339 -389.44598 0 886100 -389.44598 -389.44598 -0.014435644 -0.026213489 -0.00056557719 -0.016527867 -389.44598 0 886200 -389.44598 -389.44598 -0.0019248264 -0.0018510009 -0.0020298687 -0.0018936097 -389.44598 0 886259 -389.44598 -389.44598 -2.2527131e-06 -2.0403146e-05 0.00011053178 -9.6886778e-05 -389.44598 0 Loop time of 0.414954 on 1 procs for 451 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 = -389.445968774 -389.445975935 -389.445975935 Force two-norm initial, final = 0.0777632 1.82608e-07 Force max component initial, final = 0.0593055 1.33262e-07 Final line search alpha, max atom move = 1 1.33262e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36397 | 0.36397 | 0.36397 | 0.0 | 87.71 Neigh | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.18 Comm | 0.011887 | 0.011887 | 0.011887 | 0.0 | 2.86 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.11 Other | | 0.03778 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886259 -389.43682 -389.43682 16.003736 -22.729437 55.30993 15.430714 -389.43682 0 886300 -389.43686 -389.43686 0.039540763 0.62488833 -0.15707006 -0.34919598 -389.43686 0 886400 -389.43686 -389.43686 -0.01171137 -0.0055418098 -0.011159376 -0.018432925 -389.43686 0 886500 -389.43686 -389.43686 -0.0049269299 -0.0055989784 -0.0044537772 -0.0047280341 -389.43686 0 886600 -389.43686 -389.43686 -8.1902852e-06 2.6731981e-06 -0.0011100217 0.0010827776 -389.43686 0 886700 -389.43686 -389.43686 4.2447472e-08 -9.4933696e-08 -4.5500873e-07 6.7728484e-07 -389.43686 0 886773 -389.43686 -389.43686 1.0483433e-08 4.6049107e-09 1.2424124e-08 1.4421264e-08 -389.43686 0 Loop time of 0.439824 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 = -389.436822249 -389.436857513 -389.436857513 Force two-norm initial, final = 0.0771134 3.53657e-11 Force max component initial, final = 0.0666887 1.73885e-11 Final line search alpha, max atom move = 1 1.73885e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38649 | 0.38649 | 0.38649 | 0.0 | 87.87 Neigh | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.34 Comm | 0.012569 | 0.012569 | 0.012569 | 0.0 | 2.86 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.09 Other | | 0.03877 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886773 -389.41294 -389.41294 44.970847 2.1665429 74.261238 58.484761 -389.41294 0 886800 -389.41316 -389.41316 -6.8329753 -10.20504 0.023026085 -10.316912 -389.41316 0 886900 -389.41317 -389.41317 -2.4611439 -2.4618076 -5.0315593 0.10993506 -389.41317 0 887000 -389.41317 -389.41317 -0.71087618 0.13240569 -0.96337967 -1.3016546 -389.41317 0 887100 -389.41317 -389.41317 -0.50873243 -0.96354648 -0.0046184672 -0.55803234 -389.41317 0 887200 -389.41317 -389.41317 0.059091847 0.13283359 0.10988881 -0.065446854 -389.41317 0 887300 -389.41317 -389.41317 6.0810148e-05 0.00074392158 0.00092060334 -0.0014820945 -389.41317 0 887400 -389.41317 -389.41317 6.2741084e-05 6.2716807e-05 5.7272417e-05 6.8234027e-05 -389.41317 0 887500 -389.41317 -389.41317 -4.5923749e-08 -2.6973025e-07 -6.6952086e-07 8.0147987e-07 -389.41317 0 887598 -389.41317 -389.41317 6.2848428e-10 3.4129697e-08 -2.8788751e-08 -3.4554939e-09 -389.41317 0 Loop time of 0.788058 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412936386 -389.413170531 -389.413170531 Force two-norm initial, final = 0.125134 5.56547e-11 Force max component initial, final = 0.0895412 4.1158e-11 Final line search alpha, max atom move = 1 4.1158e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6867 | 0.6867 | 0.6867 | 0.0 | 87.14 Neigh | 0.005981 | 0.005981 | 0.005981 | 0.0 | 0.76 Comm | 0.022654 | 0.022654 | 0.022654 | 0.0 | 2.87 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.10 Other | | 0.07182 | | | 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: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887598 -389.37293 -389.37293 77.810342 18.556341 96.40512 118.46956 -389.37293 0 887600 -389.37296 -389.37296 -7.8689445 62.624253 -26.85496 -59.376127 -389.37296 0 887700 -389.37365 -389.37365 1.1543534 1.6126539 0.62874983 1.2216566 -389.37365 0 887800 -389.37365 -389.37365 -0.11637657 -0.11621737 -0.086876082 -0.14603626 -389.37365 0 887900 -389.37365 -389.37365 -0.16674956 -0.16919268 -0.331657 0.00060099843 -389.37365 0 888000 -389.37365 -389.37365 0.014414905 0.021363743 0.018088527 0.0037924453 -389.37365 0 888100 -389.37365 -389.37365 -0.003213721 -0.0029703851 -0.002844567 -0.0038262107 -389.37365 0 888200 -389.37365 -389.37365 0.00013925741 -0.00064297345 -0.0025230599 0.0035838056 -389.37365 0 888300 -389.37365 -389.37365 -2.5364452e-05 -1.8971649e-05 -1.4708284e-05 -4.2413423e-05 -389.37365 0 888400 -389.37365 -389.37365 -1.8849507e-08 -3.8111653e-07 -9.286648e-08 4.1743448e-07 -389.37365 0 888500 -389.37365 -389.37365 1.2915932e-08 9.9301049e-09 1.9293075e-08 9.5246151e-09 -389.37365 0 888570 -389.37365 -389.37365 -2.0048422e-09 -3.7368649e-09 -3.0642766e-09 7.8661494e-10 -389.37365 0 Loop time of 0.918949 on 1 procs for 972 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372932509 -389.373651437 -389.373651437 Force two-norm initial, final = 0.205031 8.59489e-12 Force max component initial, final = 0.142857 4.50718e-12 Final line search alpha, max atom move = 1 4.50718e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79769 | 0.79769 | 0.79769 | 0.0 | 86.80 Neigh | 0.010929 | 0.010929 | 0.010929 | 0.0 | 1.19 Comm | 0.027021 | 0.027021 | 0.027021 | 0.0 | 2.94 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.10 Other | | 0.08223 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 888570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888570 -389.31731 -389.31731 116.26458 31.475446 120.63812 196.68017 -389.31731 0 888600 -389.31888 -389.31888 -4.0809546 -3.4581321 -5.634881 -3.1498507 -389.31888 0 888700 -389.31894 -389.31894 1.637444 0.35674617 2.1675635 2.3880223 -389.31894 0 888800 -389.31894 -389.31894 1.9211716 2.6106308 2.5847921 0.56809171 -389.31894 0 888900 -389.31894 -389.31894 0.53067605 0.62937819 0.16240131 0.80024865 -389.31894 0 889000 -389.31894 -389.31894 -0.023897989 0.018028417 -0.091713861 0.0019914767 -389.31894 0 889100 -389.31894 -389.31894 -0.001595717 -0.0019286983 -0.0013229128 -0.0015355398 -389.31894 0 889200 -389.31894 -389.31894 -3.5948882e-07 3.3628632e-07 -1.5756303e-06 1.6087752e-07 -389.31894 0 889300 -389.31894 -389.31894 3.5881294e-08 4.0744367e-08 3.2784578e-08 3.4114937e-08 -389.31894 0 889389 -389.31894 -389.31894 7.174288e-11 4.3107564e-10 6.0144805e-10 -8.1729505e-10 -389.31894 0 Loop time of 0.8035 on 1 procs for 819 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 = -389.317309954 -389.318943414 -389.318943414 Force two-norm initial, final = 0.307681 2.51665e-12 Force max component initial, final = 0.237202 9.85693e-13 Final line search alpha, max atom move = 1 9.85693e-13 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.687 | 0.687 | 0.687 | 0.0 | 85.50 Neigh | 0.019101 | 0.019101 | 0.019101 | 0.0 | 2.38 Comm | 0.023737 | 0.023737 | 0.023737 | 0.0 | 2.95 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.10 Other | | 0.07268 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 889389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889389 -389.24906 -389.24906 167.22989 62.705459 145.75563 293.2286 -389.24906 0 889400 -389.25161 -389.25161 -41.905626 -25.617795 -59.619337 -40.479746 -389.25161 0 889500 -389.25216 -389.25216 -15.950745 -8.1443774 -12.270484 -27.437373 -389.25216 0 889600 -389.2522 -389.2522 -0.90866051 -1.9328068 -0.8847379 0.09156312 -389.2522 0 889700 -389.25221 -389.25221 -1.9231023 -1.5459346 -2.8022758 -1.4210965 -389.25221 0 889800 -389.25221 -389.25221 0.95953398 0.90454495 1.454943 0.51911394 -389.25221 0 889900 -389.25221 -389.25221 0.13948651 0.11360449 -0.058269237 0.36312429 -389.25221 0 890000 -389.25221 -389.25221 0.064819896 -0.069013274 0.15332436 0.11014861 -389.25221 0 890100 -389.25221 -389.25221 -0.032955249 -0.040836968 -0.10556848 0.047539706 -389.25221 0 890200 -389.25221 -389.25221 -0.00014796483 -5.29483e-05 -0.00028380249 -0.00010714369 -389.25221 0 890300 -389.25221 -389.25221 8.3607472e-06 4.5411985e-06 1.0827861e-05 9.713182e-06 -389.25221 0 890400 -389.25221 -389.25221 -1.941215e-07 -2.4512229e-07 -1.5790467e-07 -1.7933754e-07 -389.25221 0 890448 -389.25221 -389.25221 3.1564515e-09 1.4737465e-08 4.536004e-09 -9.8041149e-09 -389.25221 0 Loop time of 0.999991 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249055384 -389.25221225 -389.25221225 Force two-norm initial, final = 0.434896 2.22039e-11 Force max component initial, final = 0.353724 1.77875e-11 Final line search alpha, max atom move = 1 1.77875e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8642 | 0.8642 | 0.8642 | 0.0 | 86.42 Neigh | 0.016975 | 0.016975 | 0.016975 | 0.0 | 1.70 Comm | 0.028855 | 0.028855 | 0.028855 | 0.0 | 2.89 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.10 Other | | 0.08879 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 890448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890448 -389.17418 -389.17418 227.40214 112.97536 169.00135 400.22971 -389.17418 0 890500 -389.1793 -389.1793 -15.647618 1.4306027 -22.002133 -26.371323 -389.1793 0 890600 -389.17955 -389.17955 -7.9077077 1.7954649 -9.9721891 -15.546399 -389.17955 0 890700 -389.17956 -389.17956 -2.0833209 -6.023784 0.82478933 -1.0509681 -389.17956 0 890800 -389.17956 -389.17956 -0.27693322 0.53376266 -0.38162435 -0.98293799 -389.17956 0 890900 -389.17956 -389.17956 0.23137148 0.17865063 0.3702945 0.14516932 -389.17956 0 891000 -389.17956 -389.17956 -0.065426211 -0.017161454 -0.10783147 -0.071285707 -389.17956 0 891100 -389.17956 -389.17956 0.00019818941 -7.4813839e-05 0.00067885348 -9.471403e-06 -389.17956 0 891200 -389.17956 -389.17956 4.3442005e-08 3.0616955e-07 -2.9606618e-07 1.2022264e-07 -389.17956 0 891300 -389.17956 -389.17956 -2.2497262e-08 -1.0592526e-08 -3.1846682e-08 -2.5052579e-08 -389.17956 0 891321 -389.17956 -389.17956 -2.2740324e-10 -5.7723306e-10 -8.2587862e-10 7.2090194e-10 -389.17956 0 Loop time of 0.857614 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174184976 -389.179560503 -389.179560503 Force two-norm initial, final = 0.578488 3.54507e-12 Force max component initial, final = 0.482971 9.96928e-13 Final line search alpha, max atom move = 1 9.96928e-13 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71535 | 0.71535 | 0.71535 | 0.0 | 83.41 Neigh | 0.041259 | 0.041259 | 0.041259 | 0.0 | 4.81 Comm | 0.026002 | 0.026002 | 0.026002 | 0.0 | 3.03 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.10 Other | | 0.074 | | | 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: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 97 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 : 891321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891321 -389.10157 -389.10157 289.82475 177.3659 186.40746 505.70087 -389.10157 0 891400 -389.10958 -389.10958 -0.71470209 1.2535122 -0.31070918 -3.0869093 -389.10958 0 891500 -389.10967 -389.10967 -2.6491451 -1.142685 -2.0956169 -4.7091336 -389.10967 0 891600 -389.10967 -389.10967 -2.8089345 -4.7036745 -0.43583733 -3.2872917 -389.10967 0 891700 -389.10968 -389.10968 -0.12726685 -0.063276526 -0.00396689 -0.31455714 -389.10968 0 891800 -389.10968 -389.10968 -0.18751543 -0.43049541 0.022509938 -0.15456081 -389.10968 0 891900 -389.10968 -389.10968 -0.08092977 -0.26513091 -0.070775248 0.093116846 -389.10968 0 892000 -389.10968 -389.10968 -0.03357915 -0.11536467 0.01258789 0.0020393274 -389.10968 0 892062 -389.10968 -389.10968 0.073182644 0.030764722 0.13186545 0.056917758 -389.10968 0 Loop time of 0.759674 on 1 procs for 741 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 = -389.101565956 -389.109679655 -389.109679655 Force two-norm initial, final = 0.723666 0.000180532 Force max component initial, final = 0.61056 0.000159291 Final line search alpha, max atom move = 1 0.000159291 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62274 | 0.62274 | 0.62274 | 0.0 | 81.98 Neigh | 0.047243 | 0.047243 | 0.047243 | 0.0 | 6.22 Comm | 0.024023 | 0.024023 | 0.024023 | 0.0 | 3.16 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.10 Other | | 0.06478 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 105 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892062 -389.04153 -389.04153 345.12738 248.11848 193.56504 593.69863 -389.04153 0 892100 -389.05111 -389.05111 -170.39658 -323.97913 11.582003 -198.7926 -389.05111 0 892200 -389.0522 -389.0522 7.7893252 9.0237858 9.0805732 5.2636166 -389.0522 0 892300 -389.05221 -389.05221 0.39984458 -0.34442192 0.84324015 0.70071549 -389.05221 0 892400 -389.05222 -389.05222 1.4919062 2.2657866 2.3198858 -0.10995375 -389.05222 0 892500 -389.05222 -389.05222 0.21761369 -0.022293679 0.012112671 0.66302209 -389.05222 0 892600 -389.05222 -389.05222 -0.0033127927 0.0014021932 -0.021634087 0.010293516 -389.05222 0 892700 -389.05222 -389.05222 -0.01355385 -0.015288434 -0.0021340158 -0.023239099 -389.05222 0 892800 -389.05222 -389.05222 0.0033174182 0.0018072088 0.0031431094 0.0050019364 -389.05222 0 892900 -389.05222 -389.05222 4.2667781e-08 -8.8240273e-08 -5.804933e-08 2.7429294e-07 -389.05222 0 893000 -389.05222 -389.05222 -5.2620188e-10 -5.1472131e-12 4.05437e-10 -1.9788954e-09 -389.05222 0 893028 -389.05222 -389.05222 -5.2962351e-09 -6.8277595e-09 -2.6816679e-09 -6.3792778e-09 -389.05222 0 Loop time of 0.974341 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041527667 -389.052217372 -389.052217372 Force two-norm initial, final = 0.849548 1.20746e-11 Force max component initial, final = 0.717303 8.25704e-12 Final line search alpha, max atom move = 1 8.25704e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82115 | 0.82115 | 0.82115 | 0.0 | 84.28 Neigh | 0.03806 | 0.03806 | 0.03806 | 0.0 | 3.91 Comm | 0.029361 | 0.029361 | 0.029361 | 0.0 | 3.01 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.10 Other | | 0.08465 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 80 Dangerous builds = 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 : 893028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893028 -389.00276 -389.00276 381.09323 312.0551 186.34418 644.88042 -389.00276 0 893100 -389.01413 -389.01413 14.827462 14.603195 12.048797 17.830393 -389.01413 0 893200 -389.01464 -389.01464 -2.7195057 3.2523354 -9.3292549 -2.0815977 -389.01464 0 893300 -389.01465 -389.01465 -0.4828035 -0.23637198 -0.47245709 -0.73958142 -389.01465 0 893400 -389.01465 -389.01465 0.024864863 0.36946133 0.41032054 -0.70518728 -389.01465 0 893500 -389.01465 -389.01465 0.0076787078 -0.10010774 0.1070268 0.016117064 -389.01465 0 893600 -389.01465 -389.01465 -0.0016590068 0.0043407171 0.0082775007 -0.017595238 -389.01465 0 893700 -389.01465 -389.01465 -0.001054235 0.002720046 -0.0075345384 0.0016517874 -389.01465 0 893800 -389.01465 -389.01465 -0.00039260652 -0.00059217773 -0.00059531142 9.6695836e-06 -389.01465 0 893900 -389.01465 -389.01465 2.3240129e-07 6.1738397e-07 4.9702624e-07 -4.1720633e-07 -389.01465 0 893923 -389.01465 -389.01465 -2.7810894e-08 -2.6636696e-08 -2.2189865e-08 -3.4606122e-08 -389.01465 0 Loop time of 0.913212 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002764743 -389.01464747 -389.01464747 Force two-norm initial, final = 0.929131 6.5258e-11 Force max component initial, final = 0.779812 4.18481e-11 Final line search alpha, max atom move = 1 4.18481e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75916 | 0.75916 | 0.75916 | 0.0 | 83.13 Neigh | 0.046646 | 0.046646 | 0.046646 | 0.0 | 5.11 Comm | 0.027792 | 0.027792 | 0.027792 | 0.0 | 3.04 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.09 Other | | 0.07856 | | | 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: 19494 ave 19494 max 19494 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 = 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 : 893923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893923 -389.01363 -389.01363 23.743156 7.1116545 22.417173 41.700641 -389.01363 0 894000 -389.01366 -389.01366 -0.082307382 -0.10303749 0.019956325 -0.16384098 -389.01366 0 894100 -389.01366 -389.01366 0.14717702 0.12884208 0.033759696 0.27892929 -389.01366 0 894200 -389.01366 -389.01366 0.14203811 0.093892094 0.0497765 0.28244572 -389.01366 0 894300 -389.01366 -389.01366 -0.010806794 -0.0032292349 0.0039795976 -0.033170744 -389.01366 0 894400 -389.01366 -389.01366 -0.013014607 -0.025013646 -0.010294692 -0.0037354814 -389.01366 0 894500 -389.01366 -389.01366 0.0016785975 0.0015164244 0.0012874094 0.0022319587 -389.01366 0 894600 -389.01366 -389.01366 -1.3725316e-06 5.0610908e-07 2.0466479e-06 -6.6703519e-06 -389.01366 0 894700 -389.01366 -389.01366 -1.4968855e-07 3.837803e-07 -2.2328639e-07 -6.0955955e-07 -389.01366 0 894794 -389.01366 -389.01366 1.5145728e-09 -8.3007172e-10 2.0244668e-09 3.3493234e-09 -389.01366 0 Loop time of 0.839582 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01362912 -389.013663425 -389.013663425 Force two-norm initial, final = 0.0590708 8.9091e-12 Force max component initial, final = 0.0504738 4.05396e-12 Final line search alpha, max atom move = 1 4.05396e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73261 | 0.73261 | 0.73261 | 0.0 | 87.26 Neigh | 0.0067999 | 0.0067999 | 0.0067999 | 0.0 | 0.81 Comm | 0.023638 | 0.023638 | 0.023638 | 0.0 | 2.82 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.10 Other | | 0.07555 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 894794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894794 -388.9883 -388.9883 389.7127 354.79204 167.24164 647.10441 -388.9883 0 894800 -388.99419 -388.99419 10.356929 68.981866 -61.77412 23.863041 -388.99419 0 894900 -388.99906 -388.99906 -2.2818785 -5.1896879 -1.2647331 -0.39121432 -388.99906 0 895000 -388.99911 -388.99911 -1.9766753 -2.5686407 -2.9397839 -0.42160118 -388.99911 0 895100 -388.99911 -388.99911 -1.9027131 -1.5017679 -0.78089575 -3.4254756 -388.99911 0 895200 -388.99911 -388.99911 0.096147163 0.10863862 0.17266468 0.0071381862 -388.99911 0 895300 -388.99911 -388.99911 0.40168179 0.66944151 0.27667936 0.25892449 -388.99911 0 895400 -388.99911 -388.99911 0.0061556553 0.015658347 0.0049841211 -0.0021755021 -388.99911 0 895446 -388.99911 -388.99911 0.00067053275 0.0012691281 -0.0010490827 0.0017915528 -388.99911 0 Loop time of 0.664266 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988298865 -388.99911374 -388.99911374 Force two-norm initial, final = 0.944031 3.547e-06 Force max component initial, final = 0.783288 2.16864e-06 Final line search alpha, max atom move = 1 2.16864e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53736 | 0.53736 | 0.53736 | 0.0 | 80.90 Neigh | 0.050682 | 0.050682 | 0.050682 | 0.0 | 7.63 Comm | 0.020884 | 0.020884 | 0.020884 | 0.0 | 3.14 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.09 Other | | 0.05458 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895446 -388.99464 -388.99464 362.43734 360.68484 135.09734 591.52985 -388.99464 0 895500 -389.0021 -389.0021 -133.67547 -230.60636 -66.471668 -103.94839 -389.0021 0 895600 -389.00256 -389.00256 -1.1603678 7.3133326 -0.29049608 -10.50394 -389.00256 0 895700 -389.00259 -389.00259 -0.45360547 -1.7130187 0.010110222 0.34209209 -389.00259 0 895800 -389.0026 -389.0026 -0.99612403 -1.1618188 -1.0583814 -0.76817184 -389.0026 0 895900 -389.0026 -389.0026 -0.0004379267 -0.0017263374 0.010975605 -0.010563048 -389.0026 0 896000 -389.0026 -389.0026 -0.0012009173 -0.00023757149 -0.0032273861 -0.00013779429 -389.0026 0 896100 -389.0026 -389.0026 0.00057024398 0.00065201389 0.00086522288 0.00019349519 -389.0026 0 896147 -389.0026 -389.0026 -2.2137828e-06 -2.7633286e-05 1.8454773e-05 2.5371654e-06 -389.0026 0 Loop time of 0.736942 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994643242 -389.002596235 -389.002596235 Force two-norm initial, final = 0.876691 1.24527e-07 Force max component initial, final = 0.716672 3.38514e-08 Final line search alpha, max atom move = 1 3.38514e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58053 | 0.58053 | 0.58053 | 0.0 | 78.78 Neigh | 0.071813 | 0.071813 | 0.071813 | 0.0 | 9.74 Comm | 0.023774 | 0.023774 | 0.023774 | 0.0 | 3.23 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.09 Other | | 0.06001 | | | 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: 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 = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896147 -389.01219 -389.01219 310.52419 332.64275 99.794233 499.13558 -389.01219 0 896200 -389.01684 -389.01684 0.64334172 -11.551553 1.5603704 11.921207 -389.01684 0 896300 -389.01711 -389.01711 5.8466445 10.457138 0.42170545 6.6610898 -389.01711 0 896400 -389.01712 -389.01712 -0.0021616253 -0.057411491 -0.035524174 0.086450789 -389.01712 0 896500 -389.01712 -389.01712 -0.016628103 -0.013795646 -0.0073863531 -0.02870231 -389.01712 0 896600 -389.01712 -389.01712 -0.0089152728 0.014416298 -0.0066457419 -0.034516374 -389.01712 0 896700 -389.01712 -389.01712 -0.00079115638 -0.00059984043 -0.00055461251 -0.0012190162 -389.01712 0 896800 -389.01712 -389.01712 -2.092983e-05 -0.00024549168 -7.2137761e-05 0.00025483995 -389.01712 0 896900 -389.01712 -389.01712 -2.3628837e-08 6.0677136e-08 -1.3608108e-08 -1.1795554e-07 -389.01712 0 897000 -389.01712 -389.01712 2.1003082e-10 -9.003631e-10 -6.3876525e-10 2.1692208e-09 -389.01712 0 897011 -389.01712 -389.01712 -2.5236061e-09 -7.4969947e-09 -3.278468e-09 3.2046445e-09 -389.01712 0 Loop time of 0.829873 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 = -389.012185958 -389.017117596 -389.017117596 Force two-norm initial, final = 0.752773 1.24033e-11 Force max component initial, final = 0.605199 9.09338e-12 Final line search alpha, max atom move = 1 9.09338e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69678 | 0.69678 | 0.69678 | 0.0 | 83.96 Neigh | 0.036062 | 0.036062 | 0.036062 | 0.0 | 4.35 Comm | 0.025148 | 0.025148 | 0.025148 | 0.0 | 3.03 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.09 Other | | 0.07096 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 897011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897011 -389.03311 -389.03311 243.92548 278.50463 65.910865 387.36096 -389.03311 0 897100 -389.0357 -389.0357 8.9284751 14.323557 3.788688 8.6731799 -389.0357 0 897200 -389.03574 -389.03574 -0.39677697 -0.72819066 -0.13877787 -0.32336237 -389.03574 0 897300 -389.03574 -389.03574 -0.60823073 -0.43546652 -1.152011 -0.23721471 -389.03574 0 897400 -389.03574 -389.03574 0.027713918 0.3268583 -0.14092437 -0.10279217 -389.03574 0 897500 -389.03574 -389.03574 0.00043790784 -0.0038245826 0.0025314089 0.0026068972 -389.03574 0 897600 -389.03574 -389.03574 3.9109493e-07 4.118314e-06 -2.8280357e-06 -1.1699353e-07 -389.03574 0 897700 -389.03574 -389.03574 2.296785e-09 -2.3735979e-09 1.6723266e-08 -7.4593129e-09 -389.03574 0 897762 -389.03574 -389.03574 9.6942093e-09 8.4137487e-09 7.7959913e-09 1.2872888e-08 -389.03574 0 Loop time of 0.733995 on 1 procs for 751 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 = -389.033110889 -389.035736024 -389.035736024 Force two-norm initial, final = 0.594927 2.37013e-11 Force max component initial, final = 0.469952 1.56179e-11 Final line search alpha, max atom move = 1 1.56179e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61895 | 0.61895 | 0.61895 | 0.0 | 84.33 Neigh | 0.029223 | 0.029223 | 0.029223 | 0.0 | 3.98 Comm | 0.022019 | 0.022019 | 0.022019 | 0.0 | 3.00 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.09 Other | | 0.063 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 897762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897762 -389.05171 -389.05171 170.57241 208.58701 35.721313 267.40891 -389.05171 0 897800 -389.0528 -389.0528 -3.2210686 -1.0147772 -5.4896086 -3.1588201 -389.0528 0 897900 -389.05286 -389.05286 -2.3481602 -1.0608424 -1.1538513 -4.8297869 -389.05286 0 898000 -389.05286 -389.05286 -1.896298 -3.3666934 -0.48632298 -1.8358778 -389.05286 0 898100 -389.05286 -389.05286 -0.96886829 -0.081635811 -2.0619609 -0.76300812 -389.05286 0 898200 -389.05287 -389.05287 -0.81660181 -1.3681494 -0.77065772 -0.31099829 -389.05287 0 898300 -389.05287 -389.05287 0.012976115 -0.10772998 0.097740603 0.04891772 -389.05287 0 898400 -389.05287 -389.05287 0.085729054 0.044372401 0.078544027 0.13427073 -389.05287 0 898500 -389.05287 -389.05287 0.0032005846 0.0018125117 0.0046483366 0.0031409056 -389.05287 0 898600 -389.05287 -389.05287 4.7765813e-05 1.4641639e-05 9.6450303e-05 3.2205496e-05 -389.05287 0 898700 -389.05287 -389.05287 1.7544478e-05 1.8378829e-05 8.3389856e-06 2.5915618e-05 -389.05287 0 898800 -389.05287 -389.05287 -3.5597147e-09 -2.797994e-09 1.3946168e-09 -9.2757668e-09 -389.05287 0 898900 -389.05287 -389.05287 7.1466621e-09 7.0019706e-09 6.6475254e-09 7.7904904e-09 -389.05287 0 899000 -389.05287 -389.05287 1.5827521e-09 4.7833454e-09 -2.6441739e-09 2.6090847e-09 -389.05287 0 899011 -389.05287 -389.05287 1.4757333e-10 -1.336996e-10 -1.3099334e-10 7.0741293e-10 -389.05287 0 Loop time of 1.21194 on 1 procs for 1249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051714887 -389.052867758 -389.052867758 Force two-norm initial, final = 0.420687 1.55334e-12 Force max component initial, final = 0.324562 8.58626e-13 Final line search alpha, max atom move = 1 8.58626e-13 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0413 | 1.0413 | 1.0413 | 0.0 | 85.92 Neigh | 0.026651 | 0.026651 | 0.026651 | 0.0 | 2.20 Comm | 0.03563 | 0.03563 | 0.03563 | 0.0 | 2.94 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.10 Other | | 0.1069 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 166.81 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899011 -389.0642 -389.0642 98.65016 133.56194 9.7181474 152.67039 -389.0642 0 899100 -389.06456 -389.06456 0.74550594 1.7136785 -0.30348596 0.82632531 -389.06456 0 899200 -389.06457 -389.06457 0.034256467 0.023151013 0.033323349 0.046295039 -389.06457 0 899300 -389.06457 -389.06457 -0.0026298904 -0.0007698464 -0.0025797674 -0.0045400574 -389.06457 0 899400 -389.06457 -389.06457 2.6283152e-06 2.2940081e-06 1.8137154e-06 3.7772223e-06 -389.06457 0 899500 -389.06457 -389.06457 2.087689e-08 2.168967e-07 -3.116204e-07 1.5735437e-07 -389.06457 0 899600 -389.06457 -389.06457 9.8703801e-09 9.5465559e-09 7.0948534e-09 1.2969731e-08 -389.06457 0 899692 -389.06457 -389.06457 -1.8316976e-09 -3.2900586e-10 -3.7726454e-09 -1.3934415e-09 -389.06457 0 Loop time of 0.651289 on 1 procs for 681 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 = -389.064203979 -389.064567244 -389.064567244 Force two-norm initial, final = 0.250208 8.5118e-12 Force max component initial, final = 0.185352 4.58137e-12 Final line search alpha, max atom move = 1 4.58137e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55581 | 0.55581 | 0.55581 | 0.0 | 85.34 Neigh | 0.018382 | 0.018382 | 0.018382 | 0.0 | 2.82 Comm | 0.019057 | 0.019057 | 0.019057 | 0.0 | 2.93 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.09 Other | | 0.05731 | | | 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: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 166.81 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899692 -389.06849 -389.06849 30.682541 58.257781 -13.259118 47.048959 -389.06849 0 899700 -389.06851 -389.06851 -3.0306094 -5.7727681 0.66072489 -3.979785 -389.06851 0 899800 -389.06853 -389.06853 0.27628801 0.60342002 -0.30812545 0.53356945 -389.06853 0 899900 -389.06853 -389.06853 0.7760622 1.2231168 0.52226784 0.58280199 -389.06853 0 900000 -389.06853 -389.06853 -0.022358354 0.11672657 0.14507445 -0.32887608 -389.06853 0 900100 -389.06853 -389.06853 0.16103799 0.31585471 0.0088619978 0.15839725 -389.06853 0 900200 -389.06853 -389.06853 0.022240216 0.087750718 -0.033163038 0.012132967 -389.06853 0 900300 -389.06853 -389.06853 0.0047415387 0.01204063 -0.0019767506 0.0041607371 -389.06853 0 900400 -389.06853 -389.06853 1.504153e-05 0.00046581676 -0.00044195139 2.1259221e-05 -389.06853 0 900468 -389.06853 -389.06853 1.5510669e-08 4.7838078e-08 1.9545176e-08 -2.0851246e-08 -389.06853 0 Loop time of 0.742849 on 1 procs for 776 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 = -389.068490554 -389.068526405 -389.068526405 Force two-norm initial, final = 0.093263 2.50046e-09 Force max component initial, final = 0.0707394 6.19092e-10 Final line search alpha, max atom move = 1 6.19092e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65088 | 0.65088 | 0.65088 | 0.0 | 87.62 Neigh | 0.0034935 | 0.0034935 | 0.0034935 | 0.0 | 0.47 Comm | 0.020867 | 0.020867 | 0.020867 | 0.0 | 2.81 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.10 Other | | 0.06675 | | | 8.99 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: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 900468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900468 -389.06385 -389.06385 -35.194578 -16.956527 -34.961923 -53.665286 -389.06385 0 900500 -389.0639 -389.0639 -1.2072524 -1.1671591 3.3740355 -5.8286334 -389.0639 0 900600 -389.0639 -389.0639 -0.03815404 -0.053134246 -0.041279553 -0.020048322 -389.0639 0 900700 -389.0639 -389.0639 -0.018306237 -0.029414181 -0.026410654 0.00090612334 -389.0639 0 900800 -389.0639 -389.0639 -0.022694942 -0.040899088 -0.024793825 -0.0023919114 -389.0639 0 900880 -389.0639 -389.0639 0.014110882 0.076469937 -0.027698985 -0.0064383064 -389.0639 0 Loop time of 0.39647 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06385467 -389.063898879 -389.063898879 Force two-norm initial, final = 0.0818231 9.98028e-05 Force max component initial, final = 0.065166 9.28517e-05 Final line search alpha, max atom move = 1 9.28517e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34221 | 0.34221 | 0.34221 | 0.0 | 86.31 Neigh | 0.0074933 | 0.0074933 | 0.0074933 | 0.0 | 1.89 Comm | 0.011502 | 0.011502 | 0.011502 | 0.0 | 2.90 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.09 Other | | 0.03482 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 900880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900880 -389.05086 -389.05086 -100.96308 -91.872592 -57.14062 -153.87601 -389.05086 0 900900 -389.05117 -389.05117 -7.5286924 -18.059491 -10.80715 6.2805641 -389.05117 0 901000 -389.05124 -389.05124 -1.8923263 -1.9701744 -1.1796763 -2.5271282 -389.05124 0 901100 -389.05124 -389.05124 0.060726237 0.31187003 0.41167374 -0.54136505 -389.05124 0 901200 -389.05124 -389.05124 0.00082870668 0.00087306254 8.8680883e-05 0.0015243766 -389.05124 0 901300 -389.05124 -389.05124 -2.7181957e-08 -6.1646151e-08 -4.5627845e-08 2.5728126e-08 -389.05124 0 901400 -389.05124 -389.05124 4.4191817e-08 3.8714185e-08 4.7402621e-08 4.6458645e-08 -389.05124 0 901467 -389.05124 -389.05124 -1.6645212e-09 -9.0355737e-10 -5.1314285e-09 1.0414223e-09 -389.05124 0 Loop time of 0.580473 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050862664 -389.051240966 -389.051240966 Force two-norm initial, final = 0.232369 8.07532e-12 Force max component initial, final = 0.186842 6.22966e-12 Final line search alpha, max atom move = 1 6.22966e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49183 | 0.49183 | 0.49183 | 0.0 | 84.73 Neigh | 0.02089 | 0.02089 | 0.02089 | 0.0 | 3.60 Comm | 0.017162 | 0.017162 | 0.017162 | 0.0 | 2.96 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.10 Other | | 0.0499 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 901467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901467 -389.03146 -389.03146 -168.73017 -166.61793 -81.462339 -258.11025 -389.03146 0 901500 -389.03247 -389.03247 -8.8413421 3.9751149 -24.256865 -6.2422759 -389.03247 0 901600 -389.0326 -389.0326 0.21179268 -0.27528828 1.9279259 -1.0172596 -389.0326 0 901700 -389.03261 -389.03261 -0.42861667 -0.3604025 -0.90898851 -0.01645899 -389.03261 0 901800 -389.03261 -389.03261 0.3961785 0.34205238 0.51636723 0.33011591 -389.03261 0 901900 -389.03261 -389.03261 0.0022271105 0.0037060421 0.0058265769 -0.0028512873 -389.03261 0 902000 -389.03261 -389.03261 4.2503983e-05 6.6512897e-05 8.3562503e-05 -2.256345e-05 -389.03261 0 902100 -389.03261 -389.03261 1.5165542e-06 8.2277058e-06 -2.3531007e-06 -1.3249424e-06 -389.03261 0 902200 -389.03261 -389.03261 3.9507208e-08 1.045467e-06 -4.0578896e-07 -5.2115645e-07 -389.03261 0 902300 -389.03261 -389.03261 1.4485102e-09 -3.9531987e-10 -6.7822433e-10 5.4190748e-09 -389.03261 0 902338 -389.03261 -389.03261 5.4587944e-09 2.0397791e-08 2.7813426e-09 -6.8027508e-09 -389.03261 0 Loop time of 0.827431 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 = -389.031462641 -389.032606397 -389.032606397 Force two-norm initial, final = 0.392497 3.06874e-11 Force max component initial, final = 0.313357 2.47586e-11 Final line search alpha, max atom move = 1 2.47586e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70958 | 0.70958 | 0.70958 | 0.0 | 85.76 Neigh | 0.021702 | 0.021702 | 0.021702 | 0.0 | 2.62 Comm | 0.024026 | 0.024026 | 0.024026 | 0.0 | 2.90 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.10 Other | | 0.07116 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902338 -389.00925 -389.00925 -240.27178 -240.31497 -109.66705 -370.83332 -389.00925 0 902400 -389.01178 -389.01178 -9.0174914 -6.7812307 -10.615583 -9.6556602 -389.01178 0 902500 -389.01184 -389.01184 -5.8459788 -2.9409483 -7.0880076 -7.5089806 -389.01184 0 902600 -389.01184 -389.01184 -1.3840399 -0.82757427 -0.93015957 -2.3943859 -389.01184 0 902700 -389.01184 -389.01184 1.1682839 0.83654436 0.86598962 1.8023178 -389.01184 0 902800 -389.01184 -389.01184 -0.088828111 -0.099508422 -0.063103383 -0.10387253 -389.01184 0 902900 -389.01184 -389.01184 0.00011620061 -0.0019142805 0.00099309337 0.001269789 -389.01184 0 903000 -389.01184 -389.01184 9.7069607e-08 -1.7721824e-05 3.7799751e-05 -1.9786718e-05 -389.01184 0 903100 -389.01184 -389.01184 -4.0978849e-10 -4.5996447e-08 3.1588709e-08 1.3178373e-08 -389.01184 0 903150 -389.01184 -389.01184 7.78366e-10 2.0893479e-09 -2.2203822e-09 2.4661323e-09 -389.01184 0 Loop time of 0.816987 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00924574 -389.011844401 -389.011844401 Force two-norm initial, final = 0.562234 9.04315e-12 Force max component initial, final = 0.450078 2.99304e-12 Final line search alpha, max atom move = 1 2.99304e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69689 | 0.69689 | 0.69689 | 0.0 | 85.30 Neigh | 0.023268 | 0.023268 | 0.023268 | 0.0 | 2.85 Comm | 0.024117 | 0.024117 | 0.024117 | 0.0 | 2.95 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.10 Other | | 0.07177 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 903150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903150 -388.98997 -388.98997 -312.44084 -306.24719 -140.80645 -490.26888 -388.98997 0 903200 -388.99466 -388.99466 -38.408311 -50.181198 28.292685 -93.336421 -388.99466 0 903300 -388.99506 -388.99506 0.088420226 0.54705752 -0.88675838 0.60496154 -388.99506 0 903400 -388.99508 -388.99508 0.014158837 0.033419663 0.17406514 -0.16500829 -388.99508 0 903500 -388.99508 -388.99508 0.19421935 0.17276983 0.18609319 0.22379505 -388.99508 0 903600 -388.99508 -388.99508 -0.08222243 -0.10245134 -0.099459164 -0.044756786 -388.99508 0 903700 -388.99508 -388.99508 -0.0011502793 -0.0011673598 -0.00089327787 -0.0013902001 -388.99508 0 903800 -388.99508 -388.99508 -6.5377434e-06 0.00013841149 -5.1127235e-06 -0.000152912 -388.99508 0 903900 -388.99508 -388.99508 -2.0409539e-07 -4.7679282e-07 1.5466409e-07 -2.9015745e-07 -388.99508 0 904000 -388.99508 -388.99508 -1.3710888e-09 8.0316458e-08 -1.0687441e-07 2.2444684e-08 -388.99508 0 904100 -388.99508 -388.99508 1.6648198e-09 -1.3658452e-09 6.8445053e-09 -4.842007e-10 -388.99508 0 904121 -388.99508 -388.99508 4.8180013e-10 8.135108e-10 4.3825237e-10 1.9363721e-10 -388.99508 0 Loop time of 0.979317 on 1 procs for 971 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 = -388.98997041 -388.995082104 -388.995082104 Force two-norm initial, final = 0.735039 1.8012e-12 Force max component initial, final = 0.594765 9.86375e-13 Final line search alpha, max atom move = 1 9.86375e-13 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81197 | 0.81197 | 0.81197 | 0.0 | 82.91 Neigh | 0.053881 | 0.053881 | 0.053881 | 0.0 | 5.50 Comm | 0.029944 | 0.029944 | 0.029944 | 0.0 | 3.06 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.09 Other | | 0.0824 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904121 -388.9821 -388.9821 -380.1464 -355.29789 -173.13258 -612.00874 -388.9821 0 904200 -388.99073 -388.99073 57.049703 6.9949671 130.49345 33.660692 -388.99073 0 904300 -388.99106 -388.99106 -2.5940416 1.4906861 -14.899072 5.6262611 -388.99106 0 904400 -388.99108 -388.99108 -2.1443506 -2.6597013 -3.2096737 -0.56367692 -388.99108 0 904500 -388.99108 -388.99108 -0.46721802 -0.41971659 -0.39055585 -0.59138163 -388.99108 0 904600 -388.99108 -388.99108 0.0020564617 -0.0010149161 0.0013784434 0.0058058577 -388.99108 0 904700 -388.99108 -388.99108 0.00011278067 0.0018609662 -0.00097044896 -0.00055217527 -388.99108 0 904800 -388.99108 -388.99108 7.2099346e-05 3.4271936e-06 7.5713677e-05 0.00013715717 -388.99108 0 904900 -388.99108 -388.99108 -4.4462796e-08 -4.3634579e-08 -4.6233698e-08 -4.352011e-08 -388.99108 0 905000 -388.99108 -388.99108 1.8058516e-09 -9.7315303e-09 8.4750548e-09 6.6740303e-09 -388.99108 0 905009 -388.99108 -388.99108 -5.6603571e-09 -7.6474402e-09 1.6677274e-09 -1.1001358e-08 -388.99108 0 Loop time of 0.902704 on 1 procs for 888 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 = -388.982103439 -388.991079445 -388.991079445 Force two-norm initial, final = 0.900979 1.70376e-11 Force max component initial, final = 0.741957 1.33373e-11 Final line search alpha, max atom move = 1 1.33373e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74846 | 0.74846 | 0.74846 | 0.0 | 82.91 Neigh | 0.049851 | 0.049851 | 0.049851 | 0.0 | 5.52 Comm | 0.027804 | 0.027804 | 0.027804 | 0.0 | 3.08 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.09 Other | | 0.07557 | | | 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: 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 = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905009 -388.99661 -388.99661 -436.96824 -379.49456 -204.30255 -727.1076 -388.99661 0 905100 -389.00983 -389.00983 -97.801185 -174.87085 -90.186086 -28.34662 -389.00983 0 905200 -389.01008 -389.01008 -5.4987736 -8.3388396 -5.8677975 -2.2896837 -389.01008 0 905300 -389.01013 -389.01013 -8.1803695 -8.622746 -12.582412 -3.3359506 -389.01013 0 905400 -389.01021 -389.01021 -2.7133485 7.3707815 4.1567417 -19.667569 -389.01021 0 905500 -389.01027 -389.01027 0.7802072 1.6706962 0.11900353 0.55092186 -389.01027 0 905600 -389.01027 -389.01027 0.32252207 0.8394139 -0.45120786 0.57936018 -389.01027 0 905700 -389.01027 -389.01027 0.19690899 0.27539717 -0.07662 0.3919498 -389.01027 0 905800 -389.01027 -389.01027 -0.0029882672 0.0099822083 -0.042604887 0.023657877 -389.01027 0 905900 -389.01027 -389.01027 0.00013687611 -0.00078593494 0.00049371294 0.00070285034 -389.01027 0 906000 -389.01027 -389.01027 2.3139146e-06 -5.4273776e-06 -2.8638537e-07 1.2655507e-05 -389.01027 0 906100 -389.01027 -389.01027 -1.8791122e-10 -1.9308987e-07 -9.4554838e-09 2.0198162e-07 -389.01027 0 906194 -389.01027 -389.01027 6.2239008e-09 3.3132072e-09 1.0683419e-08 4.675076e-09 -389.01027 0 Loop time of 1.25837 on 1 procs for 1185 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 = -388.996607634 -389.010270565 -389.010270565 Force two-norm initial, final = 1.04679 1.54664e-11 Force max component initial, final = 0.880679 1.29237e-11 Final line search alpha, max atom move = 1 1.29237e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0221 | 1.0221 | 1.0221 | 0.0 | 81.22 Neigh | 0.090548 | 0.090548 | 0.090548 | 0.0 | 7.20 Comm | 0.039574 | 0.039574 | 0.039574 | 0.0 | 3.14 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.10 Other | | 0.1048 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 200 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906194 -389.04353 -389.04353 -468.79284 -368.4946 -226.93995 -810.94397 -389.04353 0 906200 -389.05162 -389.05162 -303.80511 -296.39738 -451.34545 -163.67248 -389.05162 0 906300 -389.05992 -389.05992 -13.169752 -29.358271 4.8677104 -15.018694 -389.05992 0 906400 -389.06025 -389.06025 1.5840706 2.9632322 1.5549376 0.23404195 -389.06025 0 906500 -389.06026 -389.06026 -0.08494644 -0.15441791 -0.078341047 -0.022080367 -389.06026 0 906600 -389.06026 -389.06026 0.63622253 0.85193792 0.33562369 0.72110599 -389.06026 0 906700 -389.06026 -389.06026 0.09966862 0.25840374 -0.054994356 0.095596473 -389.06026 0 906800 -389.06026 -389.06026 0.023342802 0.070309741 -0.020107844 0.01982651 -389.06026 0 906900 -389.06026 -389.06026 0.0069013018 0.0093580893 0.020994116 -0.0096483 -389.06026 0 907000 -389.06026 -389.06026 2.1533088e-06 -2.2690647e-05 3.3455432e-06 2.580503e-05 -389.06026 0 907100 -389.06026 -389.06026 -2.7188629e-09 -2.2225542e-06 -2.4972345e-07 2.4641211e-06 -389.06026 0 907200 -389.06026 -389.06026 1.9603402e-09 -2.4747987e-09 4.6830138e-09 3.6728054e-09 -389.06026 0 907217 -389.06026 -389.06026 5.2239289e-08 4.4700938e-08 6.9434736e-08 4.2582194e-08 -389.06026 0 Loop time of 1.0303 on 1 procs for 1023 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 = -389.043527873 -389.060261563 -389.060261563 Force two-norm initial, final = 1.14025 1.12561e-10 Force max component initial, final = 0.981078 8.38943e-11 Final line search alpha, max atom move = 1 8.38943e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85263 | 0.85263 | 0.85263 | 0.0 | 82.76 Neigh | 0.058363 | 0.058363 | 0.058363 | 0.0 | 5.66 Comm | 0.031133 | 0.031133 | 0.031133 | 0.0 | 3.02 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.09 Other | | 0.08704 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 135 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907217 -389.12392 -389.12392 -461.91443 -320.15035 -231.54993 -834.04302 -389.12392 0 907300 -389.13933 -389.13933 8.0380234 11.211748 35.319784 -22.417461 -389.13933 0 907400 -389.13979 -389.13979 3.9365516 8.8349665 -3.2334777 6.208166 -389.13979 0 907500 -389.13981 -389.13981 4.7984599 10.40254 3.7386235 0.25421586 -389.13981 0 907600 -389.13985 -389.13985 -5.8499921 -5.2726581 -28.199627 15.922308 -389.13985 0 907700 -389.13987 -389.13987 -0.48086589 -0.66161122 -0.15182606 -0.6291604 -389.13987 0 907800 -389.13987 -389.13987 -0.41376929 0.53618063 -0.94224119 -0.83524731 -389.13987 0 907900 -389.13987 -389.13987 -0.074813659 -0.015312999 -0.05171128 -0.1574167 -389.13987 0 908000 -389.13987 -389.13987 0.026419859 -0.13458579 0.04101232 0.17283304 -389.13987 0 908016 -389.13987 -389.13987 -0.00030761905 0.0087679698 -0.0014035749 -0.0082872521 -389.13987 0 Loop time of 0.844693 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 = -389.123918477 -389.139870474 -389.139870474 Force two-norm initial, final = 1.14665 3.5566e-05 Force max component initial, final = 1.00776 1.05802e-05 Final line search alpha, max atom move = 1 1.05802e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68411 | 0.68411 | 0.68411 | 0.0 | 80.99 Neigh | 0.063971 | 0.063971 | 0.063971 | 0.0 | 7.57 Comm | 0.026067 | 0.026067 | 0.026067 | 0.0 | 3.09 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.09 Other | | 0.06958 | | | 8.24 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: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908016 -389.22665 -389.22665 -419.40659 -251.27144 -215.75665 -791.19167 -389.22665 0 908100 -389.23883 -389.23883 30.032154 30.843127 28.939961 30.313374 -389.23883 0 908200 -389.23906 -389.23906 1.4305692 3.8026283 3.1960494 -2.7069702 -389.23906 0 908300 -389.23906 -389.23906 0.83020442 0.90800012 2.4681345 -0.88552133 -389.23906 0 908400 -389.23906 -389.23906 0.15467277 0.32043481 0.30913706 -0.16555354 -389.23906 0 908500 -389.23906 -389.23906 0.064017679 -0.15072521 0.044868599 0.29790965 -389.23906 0 908600 -389.23906 -389.23906 0.26532192 0.27694719 0.40500839 0.11401019 -389.23906 0 908700 -389.23906 -389.23906 0.29521393 0.21589674 0.39262578 0.27711925 -389.23906 0 908800 -389.23906 -389.23906 0.15933986 0.14406378 0.17227107 0.16168474 -389.23906 0 908900 -389.23906 -389.23906 0.023496643 0.026220988 0.011811731 0.032457211 -389.23906 0 909000 -389.23906 -389.23906 0.036210408 0.034611933 0.034051188 0.039968105 -389.23906 0 909100 -389.23906 -389.23906 0.0014235092 0.0018131573 0.0095256612 -0.007068291 -389.23906 0 909200 -389.23906 -389.23906 0.00052202093 0.00028078552 0.00049006999 0.00079520727 -389.23906 0 909300 -389.23906 -389.23906 3.4932071e-06 5.6384186e-06 2.6381001e-06 2.2031025e-06 -389.23906 0 909400 -389.23906 -389.23906 7.1009883e-07 7.8983288e-07 6.9067645e-07 6.4978715e-07 -389.23906 0 909489 -389.23906 -389.23906 -1.4609539e-08 -1.6327926e-08 -1.9181961e-08 -8.3187312e-09 -389.23906 0 Loop time of 1.47072 on 1 procs for 1473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.226646923 -389.239064443 -389.239064443 Force two-norm initial, final = 1.06678 4.6317e-11 Force max component initial, final = 0.954899 2.31309e-11 Final line search alpha, max atom move = 1 2.31309e-11 Iterations, force evaluations = 1473 2946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2551 | 1.2551 | 1.2551 | 0.0 | 85.34 Neigh | 0.044496 | 0.044496 | 0.044496 | 0.0 | 3.03 Comm | 0.04286 | 0.04286 | 0.04286 | 0.0 | 2.91 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 0.10 Other | | 0.1266 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 104 Dangerous builds = 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 : 909489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909489 -389.33593 -389.33593 -358.03593 -186.08369 -185.43289 -702.59121 -389.33593 0 909500 -389.34178 -389.34178 -199.50304 -287.60189 -328.17699 17.269768 -389.34178 0 909600 -389.3443 -389.3443 36.406286 49.992577 114.68505 -55.458767 -389.3443 0 909700 -389.34437 -389.34437 -0.27117962 -0.82786537 0.58873896 -0.57441246 -389.34437 0 909800 -389.34437 -389.34437 -0.17865623 0.030944778 -0.31815597 -0.24875751 -389.34437 0 909900 -389.34437 -389.34437 -0.068756395 0.037200459 -0.12993917 -0.11353048 -389.34437 0 910000 -389.34437 -389.34437 -0.0041669644 0.0052126911 0.019790853 -0.037504438 -389.34437 0 910100 -389.34437 -389.34437 -2.8299575e-05 -0.00011170958 -1.9859816e-05 4.6670667e-05 -389.34437 0 910200 -389.34437 -389.34437 -5.3457342e-06 -6.8807208e-06 -1.3109511e-05 3.9530291e-06 -389.34437 0 910254 -389.34437 -389.34437 -4.4472704e-06 5.545216e-07 -2.3074905e-06 -1.1588842e-05 -389.34437 0 Loop time of 0.809431 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 = -389.335927483 -389.344373728 -389.344373728 Force two-norm initial, final = 0.933045 1.43005e-08 Force max component initial, final = 0.847204 1.39775e-08 Final line search alpha, max atom move = 1 1.39775e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66893 | 0.66893 | 0.66893 | 0.0 | 82.64 Neigh | 0.046969 | 0.046969 | 0.046969 | 0.0 | 5.80 Comm | 0.024349 | 0.024349 | 0.024349 | 0.0 | 3.01 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.09 Other | | 0.06829 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910254 -389.43834 -389.43834 -293.64188 -140.79901 -148.06315 -592.06349 -389.43834 0 910300 -389.44317 -389.44317 -18.276923 -21.284205 -9.9636391 -23.582925 -389.44317 0 910400 -389.44356 -389.44356 0.79211338 -1.4410361 2.7061658 1.1112105 -389.44356 0 910500 -389.44357 -389.44357 -1.0207743 -1.0803114 -0.73187456 -1.2501368 -389.44357 0 910600 -389.44357 -389.44357 -0.96176642 -0.89511047 -1.4774362 -0.51275262 -389.44357 0 910700 -389.44357 -389.44357 -0.08171722 -0.08436653 -0.077811154 -0.082973977 -389.44357 0 910800 -389.44357 -389.44357 0.0050115051 -0.0031649613 -0.0067819914 0.024981468 -389.44357 0 910900 -389.44357 -389.44357 0.00021564862 0.00052801444 0.00036872521 -0.00024979378 -389.44357 0 911000 -389.44357 -389.44357 0.00038525648 0.00086382499 -0.0011843609 0.0014763054 -389.44357 0 911100 -389.44357 -389.44357 -1.8026482e-07 -1.6271684e-07 -8.1825489e-08 -2.9625213e-07 -389.44357 0 911150 -389.44357 -389.44357 4.2273232e-09 1.0334786e-08 -4.9808198e-09 7.3280033e-09 -389.44357 0 Loop time of 0.901929 on 1 procs for 896 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 = -389.438344067 -389.443567357 -389.443567357 Force two-norm initial, final = 0.778228 1.67878e-11 Force max component initial, final = 0.71345 1.2445e-11 Final line search alpha, max atom move = 1 1.2445e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74554 | 0.74554 | 0.74554 | 0.0 | 82.66 Neigh | 0.052234 | 0.052234 | 0.052234 | 0.0 | 5.79 Comm | 0.02776 | 0.02776 | 0.02776 | 0.0 | 3.08 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.09 Other | | 0.07545 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 122 Dangerous builds = 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 : 911150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911150 -389.52474 -389.52474 -235.09964 -120.90976 -108.98516 -475.40399 -389.52474 0 911200 -389.52753 -389.52753 -0.45191221 -4.7105265 3.6600835 -0.30529359 -389.52753 0 911300 -389.52769 -389.52769 2.6766994 5.7945697 0.028053538 2.2074748 -389.52769 0 911400 -389.52769 -389.52769 -2.0001623 -1.1017061 -3.2754661 -1.6233146 -389.52769 0 911500 -389.52769 -389.52769 0.057506999 -0.0079451149 0.059484277 0.12098184 -389.52769 0 911600 -389.52769 -389.52769 0.00081344927 0.0016688435 0.00090944994 -0.00013794566 -389.52769 0 911700 -389.52769 -389.52769 2.5272815e-07 2.2664071e-07 -2.6571227e-06 3.1886664e-06 -389.52769 0 911800 -389.52769 -389.52769 6.4854823e-08 1.2593989e-07 2.1733676e-07 -1.4871218e-07 -389.52769 0 911881 -389.52769 -389.52769 2.7928978e-08 2.9314644e-08 3.5573232e-08 1.8899058e-08 -389.52769 0 Loop time of 0.758906 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 = -389.524742907 -389.527694991 -389.527694991 Force two-norm initial, final = 0.622801 6.38527e-11 Force max component initial, final = 0.572595 4.2829e-11 Final line search alpha, max atom move = 1 4.2829e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63653 | 0.63653 | 0.63653 | 0.0 | 83.87 Neigh | 0.033983 | 0.033983 | 0.033983 | 0.0 | 4.48 Comm | 0.022417 | 0.022417 | 0.022417 | 0.0 | 2.95 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.11 Other | | 0.06503 | | | 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 = 76 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 : 911881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911881 -389.58979 -389.58979 -176.84372 -110.26202 -70.187356 -350.08177 -389.58979 0 911900 -389.59092 -389.59092 -13.305372 -4.911485 -2.7144779 -32.290152 -389.59092 0 912000 -389.59121 -389.59121 -0.73643782 -0.21976515 -0.49039265 -1.4991557 -389.59121 0 912100 -389.59122 -389.59122 -0.84922939 -1.4176673 -0.83479569 -0.29522518 -389.59122 0 912200 -389.59122 -389.59122 -1.1124126 -0.41238724 -1.4490971 -1.4757535 -389.59122 0 912300 -389.59122 -389.59122 0.11670055 0.5111578 -0.04647116 -0.114585 -389.59122 0 912400 -389.59122 -389.59122 0.012918186 0.018626325 0.0035333936 0.016594841 -389.59122 0 912500 -389.59122 -389.59122 0.00072448935 0.0008127905 0.00064250835 0.0007181692 -389.59122 0 912600 -389.59122 -389.59122 -1.217578e-05 -1.2271316e-05 -1.2199626e-05 -1.2056397e-05 -389.59122 0 912700 -389.59122 -389.59122 1.0359819e-09 -2.7307374e-08 -6.5402863e-09 3.6955606e-08 -389.59122 0 912734 -389.59122 -389.59122 3.8983068e-09 1.6578162e-09 1.6405925e-09 8.3965116e-09 -389.59122 0 Loop time of 0.850214 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 = -389.589789568 -389.591220526 -389.591220526 Force two-norm initial, final = 0.461771 1.46371e-11 Force max component initial, final = 0.421504 1.01108e-11 Final line search alpha, max atom move = 1 1.01108e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71096 | 0.71096 | 0.71096 | 0.0 | 83.62 Neigh | 0.041593 | 0.041593 | 0.041593 | 0.0 | 4.89 Comm | 0.025377 | 0.025377 | 0.025377 | 0.0 | 2.98 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.09 Other | | 0.0713 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 102 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912734 -389.63093 -389.63093 -112.71551 -85.786671 -33.031564 -219.3283 -389.63093 0 912800 -389.63143 -389.63143 -1.1312387 0.74436237 -3.2482049 -0.88987366 -389.63143 0 912900 -389.63144 -389.63144 -0.37816914 -0.4272145 -0.42283652 -0.28445639 -389.63144 0 913000 -389.63144 -389.63144 -0.091353527 0.19098514 0.058366969 -0.52341269 -389.63144 0 913100 -389.63144 -389.63144 -0.0049597649 -0.020050972 -0.020772676 0.025944353 -389.63144 0 913171 -389.63144 -389.63144 0.0045322528 0.0044033694 0.0044159823 0.0047774065 -389.63144 0 Loop time of 0.451322 on 1 procs for 437 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 = -389.63092855 -389.631444621 -389.631444621 Force two-norm initial, final = 0.293041 9.46595e-06 Force max component initial, final = 0.264011 5.7511e-06 Final line search alpha, max atom move = 1 5.7511e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37533 | 0.37533 | 0.37533 | 0.0 | 83.16 Neigh | 0.023263 | 0.023263 | 0.023263 | 0.0 | 5.15 Comm | 0.013816 | 0.013816 | 0.013816 | 0.0 | 3.06 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.09 Other | | 0.03842 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 913171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913171 -389.64819 -389.64819 -47.886605 -51.532186 0.256251 -92.38388 -389.64819 0 913200 -389.64827 -389.64827 -5.614059 -8.8031121 -2.5083316 -5.5307333 -389.64827 0 913300 -389.64827 -389.64827 -0.40888809 -0.7920066 -0.37584731 -0.058810363 -389.64827 0 913400 -389.64827 -389.64827 -0.15080066 -0.18730292 -0.034248426 -0.23085063 -389.64827 0 913500 -389.64827 -389.64827 -0.17831547 -0.28997264 -0.069251919 -0.17572186 -389.64827 0 913600 -389.64827 -389.64827 -0.0096596236 -0.0077482341 -0.010398918 -0.010831719 -389.64827 0 913700 -389.64827 -389.64827 4.15389e-05 6.5494226e-05 -0.00028302865 0.00034215113 -389.64827 0 913800 -389.64827 -389.64827 6.474838e-06 8.8423482e-06 1.1234264e-05 -6.5209805e-07 -389.64827 0 913900 -389.64827 -389.64827 -3.4317789e-09 -2.0539933e-09 -2.673033e-08 1.8488987e-08 -389.64827 0 913955 -389.64827 -389.64827 -1.0619625e-08 1.8673308e-10 -1.5678413e-08 -1.6367196e-08 -389.64827 0 Loop time of 0.74166 on 1 procs for 784 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 = -389.64818641 -389.648273324 -389.648273324 Force two-norm initial, final = 0.12982 2.73809e-11 Force max component initial, final = 0.111188 1.96993e-11 Final line search alpha, max atom move = 1 1.96993e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65013 | 0.65013 | 0.65013 | 0.0 | 87.66 Neigh | 0.004626 | 0.004626 | 0.004626 | 0.0 | 0.62 Comm | 0.020741 | 0.020741 | 0.020741 | 0.0 | 2.80 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.10 Other | | 0.0653 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913955 -389.64388 -389.64388 12.873232 -14.179966 28.005933 24.793728 -389.64388 0 914000 -389.64389 -389.64389 -0.81299243 0.72291937 -1.6277556 -1.5341411 -389.64389 0 914100 -389.64389 -389.64389 -0.23856775 -0.50266293 -0.06450923 -0.1485311 -389.64389 0 914200 -389.64389 -389.64389 -0.13592067 -0.17085075 -0.18137134 -0.055539918 -389.64389 0 914300 -389.64389 -389.64389 -0.094945565 -0.035019906 -0.10341799 -0.1463988 -389.64389 0 914400 -389.64389 -389.64389 1.4974466e-05 4.7000317e-05 4.1851767e-05 -4.3928685e-05 -389.64389 0 914500 -389.64389 -389.64389 5.7355492e-07 -4.5290263e-07 1.2601543e-06 9.1341309e-07 -389.64389 0 914600 -389.64389 -389.64389 4.3502446e-08 3.6015783e-08 4.3933237e-08 5.0558318e-08 -389.64389 0 914624 -389.64389 -389.64389 -2.1629607e-08 -1.9481981e-08 -2.4426598e-08 -2.0980241e-08 -389.64389 0 Loop time of 0.659682 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643883573 -389.643890307 -389.643890307 Force two-norm initial, final = 0.0485828 4.58955e-11 Force max component initial, final = 0.0337044 2.93964e-11 Final line search alpha, max atom move = 1 2.93964e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57858 | 0.57858 | 0.57858 | 0.0 | 87.71 Neigh | 0.0021212 | 0.0021212 | 0.0021212 | 0.0 | 0.32 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 2.80 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.10 Other | | 0.05971 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 914624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914624 -389.62207 -389.62207 66.602142 22.079771 49.124791 128.60186 -389.62207 0 914700 -389.62222 -389.62222 6.0766504 2.4344322 4.2812549 11.514264 -389.62222 0 914800 -389.62222 -389.62222 -0.32471442 -0.24079363 -0.56097042 -0.17237921 -389.62222 0 914900 -389.62222 -389.62222 -0.097841924 -0.014941988 -0.37584865 0.097264863 -389.62222 0 915000 -389.62222 -389.62222 0.1895734 0.2879932 0.31630819 -0.035581183 -389.62222 0 915100 -389.62222 -389.62222 0.055990319 0.040797176 0.036320675 0.090853106 -389.62222 0 915200 -389.62222 -389.62222 -0.05319786 -0.02776561 -0.054407062 -0.077420909 -389.62222 0 915300 -389.62222 -389.62222 0.043476178 0.026757755 0.044637777 0.059033002 -389.62222 0 915400 -389.62222 -389.62222 0.0025642808 0.0023135561 0.0021087804 0.0032705059 -389.62222 0 915500 -389.62222 -389.62222 4.857518e-09 -3.2584461e-08 9.6961745e-10 4.6187398e-08 -389.62222 0 915600 -389.62222 -389.62222 -1.1275e-09 -9.2920329e-09 1.5620309e-09 4.3475019e-09 -389.62222 0 915692 -389.62222 -389.62222 4.5928324e-10 4.2757105e-10 3.2993853e-10 6.2034014e-10 -389.62222 0 Loop time of 1.04053 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 = -389.622071693 -389.622224869 -389.622224869 Force two-norm initial, final = 0.170881 1.36851e-12 Force max component initial, final = 0.154771 7.46544e-13 Final line search alpha, max atom move = 1 7.46544e-13 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90083 | 0.90083 | 0.90083 | 0.0 | 86.57 Neigh | 0.017542 | 0.017542 | 0.017542 | 0.0 | 1.69 Comm | 0.029711 | 0.029711 | 0.029711 | 0.0 | 2.86 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.09 Other | | 0.09128 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915692 -389.58791 -389.58791 111.06534 54.088358 62.885485 216.22218 -389.58791 0 915700 -389.58814 -389.58814 -22.467373 -20.377682 -20.81858 -26.205858 -389.58814 0 915800 -389.58833 -389.58833 2.1255129 3.0793165 2.3509194 0.94630287 -389.58833 0 915900 -389.58833 -389.58833 0.74293532 -0.28953907 1.7033443 0.81500079 -389.58833 0 916000 -389.58833 -389.58833 0.067833023 0.06096855 0.086017885 0.056512634 -389.58833 0 916100 -389.58833 -389.58833 0.18333201 0.10159331 0.1965482 0.25185452 -389.58833 0 916193 -389.58833 -389.58833 -0.014704013 -0.014605574 -0.018313871 -0.011192593 -389.58833 0 Loop time of 0.500902 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.587905594 -389.588328115 -389.588328115 Force two-norm initial, final = 0.283466 3.16967e-05 Force max component initial, final = 0.260244 2.2047e-05 Final line search alpha, max atom move = 1 2.2047e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42288 | 0.42288 | 0.42288 | 0.0 | 84.42 Neigh | 0.020192 | 0.020192 | 0.020192 | 0.0 | 4.03 Comm | 0.014729 | 0.014729 | 0.014729 | 0.0 | 2.94 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.10 Other | | 0.04253 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 50 Dangerous builds = 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 : 916193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916193 -389.54698 -389.54698 143.99988 78.617104 68.779862 284.60267 -389.54698 0 916200 -389.54736 -389.54736 16.57075 10.10356 7.9300914 31.6786 -389.54736 0 916300 -389.5477 -389.5477 -0.10918254 1.5772301 -0.11422545 -1.7905523 -389.5477 0 916400 -389.5477 -389.5477 -0.52441092 0.96776771 -0.43812211 -2.1028783 -389.5477 0 916500 -389.5477 -389.5477 0.46538652 0.60996518 0.50611784 0.28007653 -389.5477 0 916600 -389.5477 -389.5477 0.019308847 0.024600073 0.0072136817 0.026112786 -389.5477 0 916700 -389.5477 -389.5477 0.015273005 0.013340294 0.014942606 0.017536114 -389.5477 0 916800 -389.5477 -389.5477 0.00047567756 -0.00086437483 0.00016827701 0.0021231305 -389.5477 0 916900 -389.5477 -389.5477 -3.013654e-07 5.0576076e-06 2.4378887e-06 -8.3995925e-06 -389.5477 0 917000 -389.5477 -389.5477 -4.5282805e-07 -6.2259159e-07 -3.9634008e-08 -6.9625855e-07 -389.5477 0 917100 -389.5477 -389.5477 1.6706457e-08 8.3705412e-09 1.5800387e-08 2.5948442e-08 -389.5477 0 917103 -389.5477 -389.5477 3.3132054e-08 4.9298274e-08 4.0540621e-08 9.5572656e-09 -389.5477 0 Loop time of 0.913274 on 1 procs for 910 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 = -389.546983799 -389.547703193 -389.547703193 Force two-norm initial, final = 0.370505 8.38881e-11 Force max component initial, final = 0.342598 5.93559e-11 Final line search alpha, max atom move = 1 5.93559e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77719 | 0.77719 | 0.77719 | 0.0 | 85.10 Neigh | 0.02845 | 0.02845 | 0.02845 | 0.0 | 3.12 Comm | 0.026802 | 0.026802 | 0.026802 | 0.0 | 2.93 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.09 Other | | 0.07979 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 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 : 917103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917103 -389.50466 -389.50466 162.6662 91.582677 66.442669 329.97326 -389.50466 0 917200 -389.5056 -389.5056 17.713266 15.000949 22.493747 15.645102 -389.5056 0 917300 -389.50561 -389.50561 1.5595568 1.852041 1.4046177 1.4220117 -389.50561 0 917375 -389.50561 -389.50561 -0.0040003608 -0.0051779209 -0.0064332975 -0.00038986413 -389.50561 0 Loop time of 0.302962 on 1 procs for 272 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 = -389.504663409 -389.505611897 -389.505611897 Force two-norm initial, final = 0.425659 4.65028e-05 Force max component initial, final = 0.397294 9.63884e-06 Final line search alpha, max atom move = 1 9.63884e-06 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23883 | 0.23883 | 0.23883 | 0.0 | 78.83 Neigh | 0.029527 | 0.029527 | 0.029527 | 0.0 | 9.75 Comm | 0.0098159 | 0.0098159 | 0.0098159 | 0.0 | 3.24 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.01 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.09 Other | | 0.02449 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 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 : 917375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917375 -389.4654 -389.4654 165.01564 89.506201 56.912471 348.62826 -389.4654 0 917400 -389.46624 -389.46624 8.6225323 12.925714 3.3988722 9.5430107 -389.46624 0 917500 -389.46642 -389.46642 -0.43551945 -3.67996 -0.88047038 3.253872 -389.46642 0 917600 -389.46642 -389.46642 0.024621958 0.36747183 0.4252822 -0.71888815 -389.46642 0 917700 -389.46642 -389.46642 -0.0017737893 0.0068369947 -0.0061206967 -0.0060376658 -389.46642 0 917800 -389.46642 -389.46642 -9.3794193e-07 -1.0629248e-05 1.7629686e-05 -9.8142635e-06 -389.46642 0 917900 -389.46642 -389.46642 3.8529057e-08 8.9785875e-08 2.3062624e-08 2.7386717e-09 -389.46642 0 918000 -389.46642 -389.46642 2.8758485e-08 2.3470523e-08 1.3818294e-08 4.8986637e-08 -389.46642 0 918086 -389.46642 -389.46642 -9.1702694e-09 -1.2168981e-08 -2.9668595e-09 -1.2374968e-08 -389.46642 0 Loop time of 0.673348 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465395836 -389.466423618 -389.466423618 Force two-norm initial, final = 0.443981 2.14816e-11 Force max component initial, final = 0.419855 1.4901e-11 Final line search alpha, max atom move = 1 1.4901e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56128 | 0.56128 | 0.56128 | 0.0 | 83.36 Neigh | 0.035923 | 0.035923 | 0.035923 | 0.0 | 5.34 Comm | 0.020269 | 0.020269 | 0.020269 | 0.0 | 3.01 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.10 Other | | 0.05511 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 918086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918086 -389.43235 -389.43235 155.84197 76.764428 46.343846 344.41763 -389.43235 0 918100 -389.43296 -389.43296 -79.77358 -29.722227 -137.2552 -72.343315 -389.43296 0 918200 -389.43329 -389.43329 0.11727401 0.23261501 0.050659712 0.06854732 -389.43329 0 918300 -389.4333 -389.4333 0.22530529 0.34887395 0.42753443 -0.10049252 -389.4333 0 918400 -389.4333 -389.4333 0.033708974 -0.038173206 -0.0021471769 0.1414473 -389.4333 0 918500 -389.4333 -389.4333 0.052201965 0.048725864 0.065773374 0.042106657 -389.4333 0 918600 -389.4333 -389.4333 5.8351508e-06 7.4658447e-05 -0.00020082023 0.00014366723 -389.4333 0 918700 -389.4333 -389.4333 3.5700941e-06 3.906304e-06 2.7362702e-06 4.0677082e-06 -389.4333 0 918799 -389.4333 -389.4333 8.0185523e-08 8.1085443e-08 6.5325607e-08 9.4145518e-08 -389.4333 0 Loop time of 0.745526 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 = -389.43234533 -389.433295673 -389.433295673 Force two-norm initial, final = 0.432841 1.70018e-10 Force max component initial, final = 0.414888 1.1339e-10 Final line search alpha, max atom move = 1 1.1339e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63095 | 0.63095 | 0.63095 | 0.0 | 84.63 Neigh | 0.026884 | 0.026884 | 0.026884 | 0.0 | 3.61 Comm | 0.021744 | 0.021744 | 0.021744 | 0.0 | 2.92 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.09 Other | | 0.06513 | | | 8.74 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: 19486 ave 19486 max 19486 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 = 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 : 918799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918799 -389.40747 -389.40747 139.57551 57.496152 38.217946 323.01242 -389.40747 0 918800 -389.40752 -389.40752 -83.666534 -129.35454 -143.89522 22.250167 -389.40752 0 918900 -389.40823 -389.40823 -0.37522583 -0.43137194 -0.2742736 -0.42003196 -389.40823 0 919000 -389.40824 -389.40824 -0.00073294455 0.096306284 0.042445159 -0.14095028 -389.40824 0 919100 -389.40824 -389.40824 -0.013864606 0.0028092348 -0.032376137 -0.012026915 -389.40824 0 919200 -389.40824 -389.40824 0.067495808 0.047664889 0.24747766 -0.092655121 -389.40824 0 919300 -389.40824 -389.40824 0.0019448958 0.038682653 -0.026824897 -0.0060230691 -389.40824 0 919400 -389.40824 -389.40824 -0.0011765686 0.059480362 -0.026461509 -0.036548559 -389.40824 0 919500 -389.40824 -389.40824 0.017923301 0.015495198 0.024852434 0.01342227 -389.40824 0 919600 -389.40824 -389.40824 0.00069757394 0.00028977178 0.0034813377 -0.0016783877 -389.40824 0 919700 -389.40824 -389.40824 1.8352806e-08 -6.5985843e-06 -3.0962879e-06 9.7499306e-06 -389.40824 0 919784 -389.40824 -389.40824 2.4220765e-08 9.1035106e-09 3.6881564e-08 2.6677219e-08 -389.40824 0 Loop time of 0.990128 on 1 procs for 985 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 = -389.407472228 -389.40823966 -389.40823966 Force two-norm initial, final = 0.400907 7.1712e-11 Force max component initial, final = 0.3892 4.44564e-11 Final line search alpha, max atom move = 1 4.44564e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84622 | 0.84622 | 0.84622 | 0.0 | 85.47 Neigh | 0.027368 | 0.027368 | 0.027368 | 0.0 | 2.76 Comm | 0.02894 | 0.02894 | 0.02894 | 0.0 | 2.92 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.10 Other | | 0.08646 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 919784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919784 -389.39166 -389.39166 117.48407 33.003678 32.597383 286.85114 -389.39166 0 919800 -389.39203 -389.39203 -44.83054 -31.107622 -54.472703 -48.911294 -389.39203 0 919900 -389.39219 -389.39219 0.66044431 -0.048271182 -0.074264986 2.1038691 -389.39219 0 920000 -389.3922 -389.3922 -0.83015557 -0.74241812 -0.84634656 -0.90170202 -389.3922 0 920100 -389.3922 -389.3922 -0.55008984 -0.59265728 -0.59740792 -0.46020434 -389.3922 0 920198 -389.3922 -389.3922 0.0023887438 -0.051851894 0.020392291 0.038625835 -389.3922 0 Loop time of 0.420432 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 = -389.3916638 -389.392200999 -389.392200999 Force two-norm initial, final = 0.352035 8.41591e-05 Force max component initial, final = 0.345708 6.25046e-05 Final line search alpha, max atom move = 1 6.25046e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34062 | 0.34062 | 0.34062 | 0.0 | 81.02 Neigh | 0.031421 | 0.031421 | 0.031421 | 0.0 | 7.47 Comm | 0.01316 | 0.01316 | 0.01316 | 0.0 | 3.13 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.09 Other | | 0.03479 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 920198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920198 -389.38487 -389.38487 91.197791 5.1980925 28.778844 239.61644 -389.38487 0 920200 -389.38491 -389.38491 -12.195161 -9.8304735 -12.100264 -14.654746 -389.38491 0 920300 -389.3852 -389.3852 -1.0824726 -1.2697039 -1.9484377 -0.02927616 -389.3852 0 920400 -389.3852 -389.3852 0.028267339 -0.037588665 0.17015547 -0.04776479 -389.3852 0 920500 -389.3852 -389.3852 -0.047434561 0.073632768 -0.14822316 -0.067713296 -389.3852 0 920600 -389.3852 -389.3852 -8.0209669e-05 0.0010221342 -0.00059704665 -0.00066571657 -389.3852 0 920700 -389.3852 -389.3852 6.4357913e-06 -0.00010390241 -1.3233395e-06 0.00012453312 -389.3852 0 920736 -389.3852 -389.3852 2.9632867e-06 1.0624264e-05 9.4664186e-07 -2.6810457e-06 -389.3852 0 Loop time of 0.524839 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384873028 -389.385202177 -389.385202177 Force two-norm initial, final = 0.292248 1.62992e-08 Force max component initial, final = 0.288838 1.28093e-08 Final line search alpha, max atom move = 1 1.28093e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44768 | 0.44768 | 0.44768 | 0.0 | 85.30 Neigh | 0.015991 | 0.015991 | 0.015991 | 0.0 | 3.05 Comm | 0.015296 | 0.015296 | 0.015296 | 0.0 | 2.91 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.10 Other | | 0.04525 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 920736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920736 -389.38632 -389.38632 62.80986 -23.08407 25.724521 185.78913 -389.38632 0 920800 -389.3865 -389.3865 -1.3179521 4.9885424 -11.166661 2.224262 -389.3865 0 920900 -389.38651 -389.38651 -1.1991488 -1.0982148 -2.3570613 -0.14217016 -389.38651 0 921000 -389.38651 -389.38651 -0.34483668 -0.67622776 -0.23457562 -0.12370666 -389.38651 0 921100 -389.38651 -389.38651 -0.070416266 -0.14780757 -0.068087943 0.0046467106 -389.38651 0 921200 -389.38651 -389.38651 0.011425384 0.0050509287 0.023922322 0.005302902 -389.38651 0 921300 -389.38651 -389.38651 0.00044406753 0.00056907019 0.00042951062 0.00033362177 -389.38651 0 921320 -389.38651 -389.38651 0.00019926761 0.00022322268 0.00017862797 0.00019595217 -389.38651 0 Loop time of 0.580479 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386322184 -389.386512778 -389.386512778 Force two-norm initial, final = 0.229462 7.14448e-07 Force max component initial, final = 0.223988 2.69169e-07 Final line search alpha, max atom move = 1 2.69169e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48492 | 0.48492 | 0.48492 | 0.0 | 83.54 Neigh | 0.027626 | 0.027626 | 0.027626 | 0.0 | 4.76 Comm | 0.017564 | 0.017564 | 0.017564 | 0.0 | 3.03 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.09 Other | | 0.0497 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 921320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921320 -389.39463 -389.39463 34.824985 -48.997239 22.783337 130.68886 -389.39463 0 921400 -389.39476 -389.39476 1.1970153 -0.088425322 2.8509615 0.82850968 -389.39476 0 921500 -389.39477 -389.39477 -0.28111046 -0.075807199 -0.51816895 -0.24935522 -389.39477 0 921600 -389.39477 -389.39477 -0.3037228 -0.45086447 -0.044140139 -0.41616378 -389.39477 0 921700 -389.39477 -389.39477 -0.52452662 -0.43658215 -0.64011711 -0.49688059 -389.39477 0 921800 -389.39477 -389.39477 0.0033983207 0.0024397876 0.0034391345 0.00431604 -389.39477 0 921900 -389.39477 -389.39477 0.00025144546 0.00017681941 0.00018491063 0.00039260634 -389.39477 0 922000 -389.39477 -389.39477 7.2604092e-06 7.3779208e-06 6.4250537e-06 7.9782531e-06 -389.39477 0 922100 -389.39477 -389.39477 -3.4938206e-09 -1.5922172e-08 -4.132571e-09 9.5732812e-09 -389.39477 0 922149 -389.39477 -389.39477 -3.8170008e-09 -5.2602616e-09 -1.67526e-09 -4.5154809e-09 -389.39477 0 Loop time of 0.818956 on 1 procs for 829 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394634915 -389.394765294 -389.394765294 Force two-norm initial, final = 0.173785 9.10517e-12 Force max component initial, final = 0.157575 6.3435e-12 Final line search alpha, max atom move = 1 6.3435e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70537 | 0.70537 | 0.70537 | 0.0 | 86.13 Neigh | 0.013239 | 0.013239 | 0.013239 | 0.0 | 1.62 Comm | 0.023996 | 0.023996 | 0.023996 | 0.0 | 2.93 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.10 Other | | 0.0754 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 922149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922149 -389.40787 -389.40787 9.85883 -69.502119 19.790485 79.288124 -389.40787 0 922200 -389.40798 -389.40798 1.061667 3.9005348 2.1066662 -2.8222001 -389.40798 0 922300 -389.40799 -389.40799 -0.0072547817 -0.084228439 -0.2162256 0.2786897 -389.40799 0 922400 -389.40799 -389.40799 -0.07632671 0.05451138 -0.18145674 -0.10203477 -389.40799 0 922500 -389.40799 -389.40799 0.020779867 0.026774375 0.039735368 -0.0041701429 -389.40799 0 922600 -389.40799 -389.40799 0.001367818 0.0014386845 0.0012227895 0.00144198 -389.40799 0 922700 -389.40799 -389.40799 1.2541253e-06 -1.2062326e-08 -2.6342383e-06 6.4086766e-06 -389.40799 0 922800 -389.40799 -389.40799 -7.3398847e-09 1.0714474e-08 -2.3209734e-08 -9.5243941e-09 -389.40799 0 922815 -389.40799 -389.40799 4.8520191e-09 1.2289495e-08 -8.7871308e-09 1.1053693e-08 -389.40799 0 Loop time of 0.632308 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407865615 -389.407985821 -389.407985821 Force two-norm initial, final = 0.135155 2.36689e-11 Force max component initial, final = 0.0956049 1.48207e-11 Final line search alpha, max atom move = 1 1.48207e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54982 | 0.54982 | 0.54982 | 0.0 | 86.95 Neigh | 0.0069544 | 0.0069544 | 0.0069544 | 0.0 | 1.10 Comm | 0.018146 | 0.018146 | 0.018146 | 0.0 | 2.87 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.10 Other | | 0.05658 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922815 -389.42342 -389.42342 -8.4090937 -80.529292 19.274762 36.027249 -389.42342 0 922900 -389.42354 -389.42354 -0.69485896 -2.9050418 0.61765206 0.20281284 -389.42354 0 923000 -389.42354 -389.42354 -0.066256047 -0.24542071 0.018075338 0.02857723 -389.42354 0 923100 -389.42354 -389.42354 -0.049366761 -0.092597808 0.028205267 -0.083707741 -389.42354 0 923200 -389.42354 -389.42354 -0.00077973712 -0.017196544 0.047422225 -0.032564892 -389.42354 0 923222 -389.42354 -389.42354 0.0047955946 0.0052980333 0.008909112 0.00017963857 -389.42354 0 Loop time of 0.399241 on 1 procs for 407 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 = -389.423420461 -389.423537741 -389.423537741 Force two-norm initial, final = 0.11606 1.50515e-05 Force max component initial, final = 0.0971027 1.07419e-05 Final line search alpha, max atom move = 1 1.07419e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34621 | 0.34621 | 0.34621 | 0.0 | 86.72 Neigh | 0.005034 | 0.005034 | 0.005034 | 0.0 | 1.26 Comm | 0.011388 | 0.011388 | 0.011388 | 0.0 | 2.85 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.09 Other | | 0.03617 | | | 9.06 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: 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923222 -389.438 -389.438 -17.581979 -80.441376 22.74733 4.9481077 -389.438 0 923300 -389.43809 -389.43809 0.0018985929 0.020282698 0.0001491494 -0.014736068 -389.43809 0 923400 -389.43809 -389.43809 8.1629486e-05 0.00041956378 6.9355154e-05 -0.00024403048 -389.43809 0 923500 -389.43809 -389.43809 9.8591091e-08 3.0327594e-07 7.6510881e-07 -7.7261147e-07 -389.43809 0 923600 -389.43809 -389.43809 5.5263841e-09 4.0326816e-08 -4.3666809e-09 -1.9380983e-08 -389.43809 0 923685 -389.43809 -389.43809 3.5810588e-10 3.8491149e-11 7.821527e-10 2.5367378e-10 -389.43809 0 Loop time of 0.458352 on 1 procs for 463 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 = -389.437996479 -389.438087975 -389.438087975 Force two-norm initial, final = 0.106796 2.26241e-12 Force max component initial, final = 0.0969952 9.43022e-13 Final line search alpha, max atom move = 1 9.43022e-13 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39556 | 0.39556 | 0.39556 | 0.0 | 86.30 Neigh | 0.0070286 | 0.0070286 | 0.0070286 | 0.0 | 1.53 Comm | 0.013508 | 0.013508 | 0.013508 | 0.0 | 2.95 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.10 Other | | 0.04171 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 923685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923685 -389.4478 -389.4478 -15.286274 -67.861108 30.161427 -8.1591423 -389.4478 0 923700 -389.44784 -389.44784 -0.31121527 -0.55543687 0.18428089 -0.56248985 -389.44784 0 923800 -389.44784 -389.44784 0.019084484 -0.074291367 0.071678267 0.059866551 -389.44784 0 923900 -389.44784 -389.44784 0.003822892 -0.012765364 0.022986851 0.0012471894 -389.44784 0 924000 -389.44784 -389.44784 0.0027160597 -0.0012060301 0.0069873955 0.0023668135 -389.44784 0 924100 -389.44784 -389.44784 1.3501389e-05 0.00018411773 0.00027786481 -0.00042147837 -389.44784 0 924200 -389.44784 -389.44784 -1.9526165e-08 -2.3333844e-08 -2.5806081e-08 -9.4385704e-09 -389.44784 0 924300 -389.44784 -389.44784 -5.0885591e-08 -3.3615566e-08 -7.4489246e-08 -4.455196e-08 -389.44784 0 924331 -389.44784 -389.44784 -3.2966255e-10 -1.7691203e-10 -2.828725e-10 -5.2920311e-10 -389.44784 0 Loop time of 0.601076 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447798743 -389.447840287 -389.447840287 Force two-norm initial, final = 0.0927747 1.99526e-12 Force max component initial, final = 0.0818237 6.3807e-13 Final line search alpha, max atom move = 1 6.3807e-13 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52608 | 0.52608 | 0.52608 | 0.0 | 87.52 Neigh | 0.0030832 | 0.0030832 | 0.0030832 | 0.0 | 0.51 Comm | 0.017102 | 0.017102 | 0.017102 | 0.0 | 2.85 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.12 Other | | 0.05396 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924331 -389.44893 -389.44893 -1.9633725 -45.786455 41.733504 -1.837166 -389.44893 0 924400 -389.44893 -389.44893 0.048128708 0.05667367 0.038046241 0.049666214 -389.44893 0 924500 -389.44893 -389.44893 0.00043897031 0.00045558737 0.00040996484 0.00045135873 -389.44893 0 924600 -389.44893 -389.44893 1.2825078e-06 1.4747382e-06 1.2456168e-06 1.1271683e-06 -389.44893 0 924620 -389.44893 -389.44893 1.8729927e-07 -7.9585607e-08 5.7530787e-07 6.6175557e-08 -389.44893 0 Loop time of 0.266111 on 1 procs for 289 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 = -389.448926291 -389.448930545 -389.448930545 Force two-norm initial, final = 0.07477 7.82613e-10 Force max component initial, final = 0.0552058 6.9361e-10 Final line search alpha, max atom move = 1 6.9361e-10 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23396 | 0.23396 | 0.23396 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075941 | 0.0075941 | 0.0075941 | 0.0 | 2.85 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.10 Other | | 0.02423 | | | 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: 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 : 924620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924620 -389.43784 -389.43784 20.665427 -19.351126 57.555341 23.792066 -389.43784 0 924700 -389.43789 -389.43789 -1.6262689 -1.4060781 -2.5301538 -0.94257468 -389.43789 0 924800 -389.43789 -389.43789 0.21309608 0.22254986 0.46131273 -0.04457434 -389.43789 0 924900 -389.43789 -389.43789 -0.23080297 -0.29104168 -0.15092012 -0.25044711 -389.43789 0 925000 -389.43789 -389.43789 0.010354193 -0.17121589 -0.022145838 0.2244243 -389.43789 0 925100 -389.43789 -389.43789 0.0028172135 0.0024032734 0.0011742989 0.0048740681 -389.43789 0 925200 -389.43789 -389.43789 4.9998784e-06 1.8981943e-06 4.1043392e-07 1.2691007e-05 -389.43789 0 925300 -389.43789 -389.43789 5.5851076e-07 4.7840281e-07 5.6136965e-07 6.3575982e-07 -389.43789 0 925302 -389.43789 -389.43789 -1.5318045e-08 -1.6720875e-08 -4.74094e-08 1.8176141e-08 -389.43789 0 Loop time of 0.666046 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 = -389.437835374 -389.437885953 -389.437885953 Force two-norm initial, final = 0.0821854 8.73757e-11 Force max component initial, final = 0.0693955 5.71599e-11 Final line search alpha, max atom move = 1 5.71599e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58279 | 0.58279 | 0.58279 | 0.0 | 87.50 Neigh | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.22 Comm | 0.019014 | 0.019014 | 0.019014 | 0.0 | 2.85 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.09 Other | | 0.062 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925302 -389.41187 -389.41187 50.123037 5.1622917 77.338876 67.867943 -389.41187 0 925400 -389.41215 -389.41215 0.37190154 -0.011862233 0.066183833 1.061383 -389.41215 0 925500 -389.41215 -389.41215 -0.010347741 -0.012426192 -0.009796166 -0.0088208646 -389.41215 0 925600 -389.41215 -389.41215 -0.00021849937 5.2348422e-05 -0.00050916936 -0.00019867718 -389.41215 0 925700 -389.41215 -389.41215 -0.00028461356 -0.00022725641 -0.00040946433 -0.00021711992 -389.41215 0 925800 -389.41215 -389.41215 8.5029052e-09 1.7286152e-08 9.9629521e-08 -9.1406957e-08 -389.41215 0 925900 -389.41215 -389.41215 -4.8075631e-09 -1.0553291e-08 -9.4875395e-10 -2.9206443e-09 -389.41215 0 925920 -389.41215 -389.41215 2.9995308e-09 1.8092199e-10 1.0229213e-08 -1.4115429e-09 -389.41215 0 Loop time of 0.574798 on 1 procs for 618 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 = -389.41187417 -389.412152331 -389.412152331 Force two-norm initial, final = 0.136183 1.36264e-11 Force max component initial, final = 0.0932521 1.23339e-11 Final line search alpha, max atom move = 1 1.23339e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50025 | 0.50025 | 0.50025 | 0.0 | 87.03 Neigh | 0.0053835 | 0.0053835 | 0.0053835 | 0.0 | 0.94 Comm | 0.016848 | 0.016848 | 0.016848 | 0.0 | 2.93 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.10 Other | | 0.05162 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 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 : 925920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925920 -389.36982 -389.36982 83.314508 20.841909 100.19589 128.90573 -389.36982 0 926000 -389.37062 -389.37062 -1.2628705 1.6948176 0.76154542 -6.2449745 -389.37062 0 926100 -389.37063 -389.37063 0.47262932 0.38627695 0.52153903 0.51007199 -389.37063 0 926200 -389.37063 -389.37063 -0.00038590646 -0.00063480321 0.00068621463 -0.0012091308 -389.37063 0 926300 -389.37063 -389.37063 1.8646045e-07 1.3205066e-06 -1.0968331e-06 3.3570781e-07 -389.37063 0 926394 -389.37063 -389.37063 -4.3825721e-08 -4.8209399e-08 -3.3474054e-08 -4.979371e-08 -389.37063 0 Loop time of 0.458611 on 1 procs for 474 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 = -389.369822264 -389.370626318 -389.370626318 Force two-norm initial, final = 0.218654 9.32349e-11 Force max component initial, final = 0.155443 6.00461e-11 Final line search alpha, max atom move = 1 6.00461e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38741 | 0.38741 | 0.38741 | 0.0 | 84.48 Neigh | 0.0164 | 0.0164 | 0.0164 | 0.0 | 3.58 Comm | 0.013809 | 0.013809 | 0.013809 | 0.0 | 3.01 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.10 Other | | 0.04044 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926394 -389.31238 -389.31238 122.44151 33.953396 124.99562 208.37552 -389.31238 0 926400 -389.31367 -389.31367 11.100386 -24.23402 40.01011 17.525069 -389.31367 0 926500 -389.31415 -389.31415 -5.2510552 -7.9997795 6.5464562 -14.299842 -389.31415 0 926600 -389.31415 -389.31415 0.3455763 0.3815729 0.30431257 0.35084343 -389.31415 0 926700 -389.31415 -389.31415 0.00016134355 0.00070142886 -0.00010661946 -0.00011077876 -389.31415 0 926800 -389.31415 -389.31415 -0.00015554649 -0.00015132943 -0.00016057161 -0.00015473841 -389.31415 0 926900 -389.31415 -389.31415 2.4511353e-08 -5.4188906e-08 1.7756306e-07 -4.9840097e-08 -389.31415 0 926943 -389.31415 -389.31415 -7.2259445e-09 5.8434254e-09 -4.1554109e-08 1.403285e-08 -389.31415 0 Loop time of 0.553549 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312375296 -389.314151827 -389.314151827 Force two-norm initial, final = 0.323341 5.34916e-11 Force max component initial, final = 0.251311 5.01204e-11 Final line search alpha, max atom move = 1 5.01204e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46534 | 0.46534 | 0.46534 | 0.0 | 84.07 Neigh | 0.021291 | 0.021291 | 0.021291 | 0.0 | 3.85 Comm | 0.016904 | 0.016904 | 0.016904 | 0.0 | 3.05 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.10 Other | | 0.04934 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 926943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926943 -389.24278 -389.24278 174.32304 66.456649 150.50259 306.00988 -389.24278 0 927000 -389.24609 -389.24609 9.3334208 16.184536 2.5849226 9.2308033 -389.24609 0 927100 -389.24615 -389.24615 -2.0475612 -3.0205744 -3.2915487 0.16943957 -389.24615 0 927200 -389.24615 -389.24615 -1.7312501 0.21037762 -4.0399076 -1.3642204 -389.24615 0 927300 -389.24615 -389.24615 -0.28217643 0.4297041 2.2563326 -3.532566 -389.24615 0 927400 -389.24615 -389.24615 -0.47703988 -0.53975354 -0.10295327 -0.78841282 -389.24615 0 927500 -389.24615 -389.24615 -0.23189962 -0.092978409 -0.29259027 -0.31013019 -389.24615 0 927600 -389.24615 -389.24615 -0.11517087 -0.053705733 -0.066445272 -0.22536162 -389.24615 0 927700 -389.24615 -389.24615 -0.0032045253 -0.015056921 0.0055735618 -0.00013021651 -389.24615 0 927800 -389.24615 -389.24615 -4.0604735e-05 -6.5144944e-05 6.3513782e-05 -0.00012018304 -389.24615 0 927825 -389.24615 -389.24615 7.1737486e-05 -9.4179355e-05 0.00030447728 4.9145331e-06 -389.24615 0 Loop time of 0.855292 on 1 procs for 882 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 = -389.242776623 -389.24615304 -389.24615304 Force two-norm initial, final = 0.452348 4.08739e-07 Force max component initial, final = 0.369153 3.67369e-07 Final line search alpha, max atom move = 1 3.67369e-07 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73494 | 0.73494 | 0.73494 | 0.0 | 85.93 Neigh | 0.017955 | 0.017955 | 0.017955 | 0.0 | 2.10 Comm | 0.025145 | 0.025145 | 0.025145 | 0.0 | 2.94 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.10 Other | | 0.07624 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 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 : 927825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927825 -389.16734 -389.16734 235.07286 117.93182 173.8252 413.46155 -389.16734 0 927900 -389.1729 -389.1729 1.4078991 -8.0456049 -6.3197473 18.58905 -389.1729 0 928000 -389.17301 -389.17301 -0.77094886 -5.0679351 0.69840406 2.0566845 -389.17301 0 928100 -389.17301 -389.17301 0.92808165 -0.45033942 1.337957 1.8966274 -389.17301 0 928200 -389.17302 -389.17302 0.20140569 0.42726435 -0.25601365 0.43296638 -389.17302 0 928300 -389.17302 -389.17302 0.018477978 -0.018550346 -0.0048547224 0.078839001 -389.17302 0 928400 -389.17302 -389.17302 0.025438342 -0.052474858 0.079346577 0.049443307 -389.17302 0 928500 -389.17302 -389.17302 0.052509172 0.097136816 0.03978 0.0206107 -389.17302 0 928600 -389.17302 -389.17302 -0.00077077041 -0.00082274423 -0.00073906926 -0.00075049773 -389.17302 0 928700 -389.17302 -389.17302 3.0434953e-09 5.2381635e-08 3.326282e-09 -4.6577431e-08 -389.17302 0 928800 -389.17302 -389.17302 6.479321e-09 2.6025236e-08 3.3151311e-08 -3.9738583e-08 -389.17302 0 928822 -389.17302 -389.17302 1.5343802e-08 1.6946937e-08 1.2519504e-08 1.6564966e-08 -389.17302 0 Loop time of 0.979302 on 1 procs for 997 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 = -389.16733764 -389.173015056 -389.173015056 Force two-norm initial, final = 0.596852 4.94514e-11 Force max component initial, final = 0.498962 2.04664e-11 Final line search alpha, max atom move = 1 2.04664e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82249 | 0.82249 | 0.82249 | 0.0 | 83.99 Neigh | 0.041061 | 0.041061 | 0.041061 | 0.0 | 4.19 Comm | 0.029483 | 0.029483 | 0.029483 | 0.0 | 3.01 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.10 Other | | 0.08509 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928822 -389.09518 -389.09518 297.53065 183.3212 190.89184 518.3789 -389.09518 0 928900 -389.1033 -389.1033 -54.47325 -82.952681 -27.942554 -52.524515 -389.1033 0 929000 -389.10364 -389.10364 -0.61266854 -0.58386567 -0.45639135 -0.79774861 -389.10364 0 929100 -389.10365 -389.10365 -1.86491 -1.6057788 -0.69387381 -3.2950775 -389.10365 0 929200 -389.10365 -389.10365 -3.1336932 -3.6279049 -2.2392707 -3.533904 -389.10365 0 929300 -389.10365 -389.10365 0.20286257 0.53461937 0.047082038 0.026886307 -389.10365 0 929400 -389.10365 -389.10365 -0.21034197 -0.13843271 -0.2717467 -0.22084649 -389.10365 0 929500 -389.10365 -389.10365 0.035853398 0.014956457 -0.055487292 0.14809103 -389.10365 0 929600 -389.10365 -389.10365 -0.0039174132 -0.0028529392 -0.0056828448 -0.0032164556 -389.10365 0 929700 -389.10365 -389.10365 -2.9093692e-05 -5.7949415e-05 -2.8615061e-05 -7.1660193e-07 -389.10365 0 929800 -389.10365 -389.10365 -3.8816286e-06 -6.140803e-06 2.0768399e-06 -7.5809225e-06 -389.10365 0 929900 -389.10365 -389.10365 1.7222015e-08 4.2307281e-08 -6.4156007e-09 1.5774366e-08 -389.10365 0 929963 -389.10365 -389.10365 -2.3131545e-08 -2.5212122e-08 -1.3495766e-08 -3.0686746e-08 -389.10365 0 Loop time of 1.09917 on 1 procs for 1141 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 = -389.095179826 -389.103647751 -389.103647751 Force two-norm initial, final = 0.741602 5.12857e-11 Force max component initial, final = 0.625909 3.70528e-11 Final line search alpha, max atom move = 1 3.70528e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93169 | 0.93169 | 0.93169 | 0.0 | 84.76 Neigh | 0.036353 | 0.036353 | 0.036353 | 0.0 | 3.31 Comm | 0.033163 | 0.033163 | 0.033163 | 0.0 | 3.02 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.10 Other | | 0.09664 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 95 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 : 929963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929963 -389.0367 -389.0367 351.87414 254.38266 197.04735 604.19243 -389.0367 0 930000 -389.04697 -389.04697 -43.275206 -44.415491 -54.961557 -30.448572 -389.04697 0 930100 -389.0477 -389.0477 -6.7490836 -5.4526577 -7.9039743 -6.8906189 -389.0477 0 930200 -389.0477 -389.0477 -0.4174318 -1.0242094 0.24941781 -0.47750385 -389.0477 0 930300 -389.0477 -389.0477 -0.51273612 -0.85277196 0.48447831 -1.1699147 -389.0477 0 930400 -389.0477 -389.0477 -0.00040164441 0.0012192108 0.00077617111 -0.0032003151 -389.0477 0 930500 -389.0477 -389.0477 -0.00024712541 0.0042219078 -0.0031093554 -0.0018539286 -389.0477 0 930600 -389.0477 -389.0477 6.8643939e-06 1.5626401e-05 2.0963594e-05 -1.5996813e-05 -389.0477 0 930700 -389.0477 -389.0477 2.4765125e-09 3.6373007e-08 -8.7530043e-08 5.8586574e-08 -389.0477 0 930772 -389.0477 -389.0477 -3.2214234e-08 -3.7579477e-08 -2.5867529e-08 -3.3195696e-08 -389.0477 0 Loop time of 0.81197 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036702188 -389.047702056 -389.047702056 Force two-norm initial, final = 0.864814 6.85705e-11 Force max component initial, final = 0.730045 4.54505e-11 Final line search alpha, max atom move = 1 4.54505e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67705 | 0.67705 | 0.67705 | 0.0 | 83.38 Neigh | 0.040256 | 0.040256 | 0.040256 | 0.0 | 4.96 Comm | 0.02457 | 0.02457 | 0.02457 | 0.0 | 3.03 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.10 Other | | 0.06913 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 99 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 : 930772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930772 -389.00029 -389.00029 385.82524 317.44259 188.62476 651.40837 -389.00029 0 930800 -389.01041 -389.01041 -163.61621 -83.454183 -172.36796 -235.02649 -389.01041 0 930900 -389.01224 -389.01224 8.7522231 8.1377204 12.767923 5.3510264 -389.01224 0 931000 -389.0123 -389.0123 2.1908059 2.8287521 -1.7278355 5.471501 -389.0123 0 931100 -389.0123 -389.0123 0.19248045 0.018715333 0.40162814 0.15709788 -389.0123 0 931200 -389.0123 -389.0123 0.92247659 0.77548694 1.5306531 0.46128977 -389.0123 0 931300 -389.0123 -389.0123 0.15663785 0.68567911 -0.10487454 -0.11089103 -389.0123 0 931400 -389.0123 -389.0123 0.085614659 0.12622654 0.14228666 -0.011669217 -389.0123 0 931500 -389.0123 -389.0123 -0.0010083793 -0.055795314 0.014899538 0.037870639 -389.0123 0 931600 -389.0123 -389.0123 0.015174708 0.029148315 0.020812232 -0.0044364234 -389.0123 0 931700 -389.0123 -389.0123 -0.00023699926 0.0012469487 0.002293636 -0.0042515824 -389.0123 0 931800 -389.0123 -389.0123 -0.0026800887 -0.0040424024 -0.0034536708 -0.00054419289 -389.0123 0 931900 -389.0123 -389.0123 -1.0865147e-05 -1.0801038e-05 -1.0720244e-05 -1.1074158e-05 -389.0123 0 931993 -389.0123 -389.0123 -1.1385145e-08 -1.5665532e-08 -1.5792445e-09 -1.6910658e-08 -389.0123 0 Loop time of 1.22359 on 1 procs for 1221 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000290178 -389.012300304 -389.012300304 Force two-norm initial, final = 0.939278 4.11248e-11 Force max component initial, final = 0.787786 2.04516e-11 Final line search alpha, max atom move = 1 2.04516e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0206 | 1.0206 | 1.0206 | 0.0 | 83.41 Neigh | 0.060992 | 0.060992 | 0.060992 | 0.0 | 4.98 Comm | 0.036601 | 0.036601 | 0.036601 | 0.0 | 2.99 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.10 Other | | 0.104 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931993 -389.01231 -389.01231 -0.26227666 -0.078504369 -0.24973262 -0.458593 -389.01231 0 932000 -389.01231 -389.01231 -0.31092471 -0.38350464 -0.32823218 -0.22103732 -389.01231 0 932100 -389.01231 -389.01231 -0.0015596277 -0.0039165484 0.0002606382 -0.0010229729 -389.01231 0 932200 -389.01231 -389.01231 -2.2153759e-06 -2.0832322e-06 -2.3983155e-06 -2.1645802e-06 -389.01231 0 932299 -389.01231 -389.01231 -3.7315734e-10 2.9981141e-09 -4.0863751e-09 -3.1211069e-11 -389.01231 0 Loop time of 0.29307 on 1 procs for 306 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 = -389.012310178 -389.012310182 -389.012310182 Force two-norm initial, final = 0.00065156 1.27247e-11 Force max component initial, final = 0.000555133 4.94661e-12 Final line search alpha, max atom move = 1 4.94661e-12 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25805 | 0.25805 | 0.25805 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083208 | 0.0083208 | 0.0083208 | 0.0 | 2.84 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.10 Other | | 0.02634 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932299 -388.98821 -388.98821 388.98591 356.03924 165.63731 645.28118 -388.98821 0 932300 -388.9884 -388.9884 -114.76544 -139.57876 -262.11532 57.397759 -388.9884 0 932400 -388.9988 -388.9988 14.440706 -14.135656 51.294413 6.163363 -388.9988 0 932500 -388.99889 -388.99889 -1.4455101 -1.7215277 -1.2830743 -1.3319284 -388.99889 0 932600 -388.99889 -388.99889 -1.1441666 -1.4499492 -0.79170102 -1.1908496 -388.99889 0 932700 -388.99889 -388.99889 0.67978498 1.3027686 0.086424036 0.65016228 -388.99889 0 932800 -388.99889 -388.99889 -0.34966515 -0.44558597 -0.26887291 -0.33453658 -388.99889 0 932900 -388.99889 -388.99889 0.19301697 0.22118329 -0.012784268 0.37065189 -388.99889 0 933000 -388.99889 -388.99889 0.00015785808 0.016381706 -0.01419598 -0.0017121518 -388.99889 0 933100 -388.99889 -388.99889 -0.0072572226 -0.0080576443 -0.0071769152 -0.0065371082 -388.99889 0 933200 -388.99889 -388.99889 -0.00022254153 -0.00021880746 -0.00025059897 -0.00019821817 -388.99889 0 933300 -388.99889 -388.99889 -4.5144363e-05 -4.397023e-05 -4.9144922e-05 -4.2317938e-05 -388.99889 0 933400 -388.99889 -388.99889 -2.2747423e-09 8.4860251e-08 -8.4257633e-08 -7.4268443e-09 -388.99889 0 933500 -388.99889 -388.99889 -2.9035077e-08 -4.907206e-08 -3.8647904e-09 -3.4168382e-08 -388.99889 0 933520 -388.99889 -388.99889 -2.5382709e-08 1.5742092e-08 -2.7388564e-08 -6.4501656e-08 -388.99889 0 Loop time of 1.20219 on 1 procs for 1221 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 = -388.988205012 -388.998891765 -388.998891765 Force two-norm initial, final = 0.942115 8.72484e-11 Force max component initial, final = 0.781121 7.80822e-11 Final line search alpha, max atom move = 1 7.80822e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0274 | 1.0274 | 1.0274 | 0.0 | 85.46 Neigh | 0.031281 | 0.031281 | 0.031281 | 0.0 | 2.60 Comm | 0.035929 | 0.035929 | 0.035929 | 0.0 | 2.99 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.10 Other | | 0.1061 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 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 : 933520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933520 -388.99539 -388.99539 360.10488 359.95785 133.15809 587.1987 -388.99539 0 933600 -389.00277 -389.00277 -25.275057 -89.045273 45.955792 -32.735689 -389.00277 0 933700 -389.00315 -389.00315 3.3537467 4.2742048 -4.1238727 9.9109082 -389.00315 0 933800 -389.00316 -389.00316 0.44059166 -0.43692004 1.3938599 0.36483509 -389.00316 0 933900 -389.00316 -389.00316 -0.62683207 -0.39545614 -0.88130272 -0.60373735 -389.00316 0 934000 -389.00316 -389.00316 -0.36942159 -0.13195125 -0.53868468 -0.43762883 -389.00316 0 934100 -389.00316 -389.00316 -0.053372487 0.080769868 -0.14232793 -0.098559397 -389.00316 0 934200 -389.00316 -389.00316 -0.020999772 -0.025549866 -0.020583478 -0.016865973 -389.00316 0 934300 -389.00316 -389.00316 -0.00078426423 0.0089063494 -0.011577343 0.00031820122 -389.00316 0 934400 -389.00316 -389.00316 -2.1757153e-05 -0.00017446588 -1.2047523e-05 0.00012124194 -389.00316 0 934500 -389.00316 -389.00316 -2.427871e-06 -5.2231391e-06 2.7033255e-06 -4.7637993e-06 -389.00316 0 934600 -389.00316 -389.00316 9.4021412e-07 -2.0723012e-05 2.9812218e-05 -6.268564e-06 -389.00316 0 934700 -389.00316 -389.00316 -3.2461486e-09 9.119062e-09 6.2216937e-09 -2.5079202e-08 -389.00316 0 934710 -389.00316 -389.00316 -3.0608848e-12 4.2390802e-09 2.9853585e-09 -7.2336213e-09 -389.00316 0 Loop time of 1.16647 on 1 procs for 1190 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 = -388.995386094 -389.003164662 -389.003164662 Force two-norm initial, final = 0.871083 1.89652e-11 Force max component initial, final = 0.711458 8.76456e-12 Final line search alpha, max atom move = 1 8.76456e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98971 | 0.98971 | 0.98971 | 0.0 | 84.85 Neigh | 0.038659 | 0.038659 | 0.038659 | 0.0 | 3.31 Comm | 0.034752 | 0.034752 | 0.034752 | 0.0 | 2.98 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.10 Other | | 0.102 | | | 8.74 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: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 88 Dangerous builds = 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 : 934710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934710 -389.01329 -389.01329 307.14356 330.24066 97.846264 493.34377 -389.01329 0 934800 -389.01791 -389.01791 -3.1183845 3.6514824 -11.361474 -1.6451623 -389.01791 0 934900 -389.01807 -389.01807 -2.2262303 -4.3161918 -1.390849 -0.97165019 -389.01807 0 935000 -389.01807 -389.01807 -2.3348876 -1.58765 -2.2797313 -3.1372814 -389.01807 0 935100 -389.01807 -389.01807 0.75285188 0.34152351 0.12906455 1.7879676 -389.01807 0 935200 -389.01807 -389.01807 0.50589843 0.092533494 0.2503467 1.1748151 -389.01807 0 935300 -389.01807 -389.01807 0.47800992 0.91505687 -0.024894511 0.54386742 -389.01807 0 935400 -389.01807 -389.01807 0.36353726 0.10758173 0.54437556 0.43865451 -389.01807 0 935500 -389.01807 -389.01807 0.13664449 0.15563092 0.10166291 0.15263964 -389.01807 0 935511 -389.01807 -389.01807 0.0021936444 -0.00058210499 -0.016776473 0.023939511 -389.01807 0 Loop time of 0.812943 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 = -389.01329213 -389.018074958 -389.018074958 Force two-norm initial, final = 0.744759 5.75099e-05 Force max component initial, final = 0.598198 2.90283e-05 Final line search alpha, max atom move = 1 2.90283e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67991 | 0.67991 | 0.67991 | 0.0 | 83.64 Neigh | 0.036194 | 0.036194 | 0.036194 | 0.0 | 4.45 Comm | 0.024607 | 0.024607 | 0.024607 | 0.0 | 3.03 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.09 Other | | 0.07131 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 935511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935511 -389.03422 -389.03422 239.99909 274.97586 64.114221 380.90718 -389.03422 0 935600 -389.03667 -389.03667 -3.3943517 -3.3523013 -7.3679218 0.53716809 -389.03667 0 935700 -389.03674 -389.03674 -0.53210823 -0.30682494 -0.8055817 -0.48391806 -389.03674 0 935800 -389.03674 -389.03674 0.21821889 -0.089763589 0.057492438 0.68692782 -389.03674 0 935900 -389.03674 -389.03674 -0.27083152 -0.29984276 -0.26918723 -0.24346457 -389.03674 0 936000 -389.03674 -389.03674 0.00037676894 -0.00039704455 -0.0025736909 0.0041010423 -389.03674 0 936100 -389.03674 -389.03674 -2.9306325e-06 -2.3912667e-05 -3.9680337e-06 1.9088803e-05 -389.03674 0 936200 -389.03674 -389.03674 -3.3407555e-07 -1.5718355e-05 -1.3808857e-06 1.6097014e-05 -389.03674 0 936300 -389.03674 -389.03674 -3.5684758e-09 -1.5913407e-08 -1.0910223e-08 1.6118203e-08 -389.03674 0 936334 -389.03674 -389.03674 -4.4737274e-09 -1.3500974e-09 -7.6990817e-09 -4.3720031e-09 -389.03674 0 Loop time of 0.785347 on 1 procs for 823 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 = -389.034215227 -389.036736844 -389.036736844 Force two-norm initial, final = 0.585637 1.13384e-11 Force max component initial, final = 0.462135 9.34645e-12 Final line search alpha, max atom move = 1 9.34645e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66589 | 0.66589 | 0.66589 | 0.0 | 84.79 Neigh | 0.027805 | 0.027805 | 0.027805 | 0.0 | 3.54 Comm | 0.023195 | 0.023195 | 0.023195 | 0.0 | 2.95 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.09 Other | | 0.0676 | | | 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: 19390 ave 19390 max 19390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19390 Ave neighs/atom = 167.155 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 : 936334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936334 -389.05256 -389.05256 166.49436 204.49359 34.176016 260.81346 -389.05256 0 936400 -389.05362 -389.05362 5.1424193 15.656633 -9.7050975 9.4757227 -389.05362 0 936500 -389.05365 -389.05365 0.89506197 0.95309452 0.81231058 0.91978081 -389.05365 0 936600 -389.05365 -389.05365 0.70055171 0.74834562 0.75566221 0.59764729 -389.05365 0 936700 -389.05365 -389.05365 -0.014575657 -0.054304935 -0.0071793625 0.017757326 -389.05365 0 936800 -389.05365 -389.05365 -0.04097696 -0.044231017 -0.03872182 -0.039978042 -389.05365 0 936900 -389.05365 -389.05365 -0.00022657631 -0.00013251793 -0.00019289844 -0.00035431256 -389.05365 0 937000 -389.05365 -389.05365 2.2161773e-06 4.0401287e-05 -4.9990461e-06 -2.8753709e-05 -389.05365 0 937089 -389.05365 -389.05365 -7.4471065e-08 -9.0881396e-08 -1.2159099e-07 -1.0940807e-08 -389.05365 0 Loop time of 0.736822 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052558879 -389.053652578 -389.053652578 Force two-norm initial, final = 0.410997 5.68054e-10 Force max component initial, final = 0.316563 1.47641e-10 Final line search alpha, max atom move = 1 1.47641e-10 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62546 | 0.62546 | 0.62546 | 0.0 | 84.89 Neigh | 0.024596 | 0.024596 | 0.024596 | 0.0 | 3.34 Comm | 0.021902 | 0.021902 | 0.021902 | 0.0 | 2.97 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.09 Other | | 0.06405 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 937089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937089 -389.06463 -389.06463 94.819696 129.41925 8.3865596 146.65328 -389.06463 0 937100 -389.06489 -389.06489 -0.46555574 -5.1751737 -13.358804 17.13731 -389.06489 0 937200 -389.06497 -389.06497 -0.60094021 0.79885146 -0.066198255 -2.5354738 -389.06497 0 937300 -389.06497 -389.06497 -0.13227309 -0.20345142 0.22303436 -0.41640222 -389.06497 0 937400 -389.06497 -389.06497 5.3192892e-05 0.0012127102 -0.034218845 0.033165714 -389.06497 0 937500 -389.06497 -389.06497 0.0064337153 0.0060416472 0.010503962 0.0027555364 -389.06497 0 937600 -389.06497 -389.06497 -1.5142017e-06 -2.7881817e-05 5.5529692e-05 -3.219048e-05 -389.06497 0 937700 -389.06497 -389.06497 -3.5503641e-07 -2.374958e-07 -4.4641652e-07 -3.8119692e-07 -389.06497 0 937800 -389.06497 -389.06497 -2.3183755e-08 -4.0704347e-08 -2.1366466e-08 -7.480453e-09 -389.06497 0 937848 -389.06497 -389.06497 -5.552547e-09 6.4702006e-09 -1.8766799e-08 -4.3610427e-09 -389.06497 0 Loop time of 0.736727 on 1 procs for 759 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 = -389.064634655 -389.064969645 -389.064969645 Force two-norm initial, final = 0.24118 2.80123e-11 Force max component initial, final = 0.178048 2.27898e-11 Final line search alpha, max atom move = 1 2.27898e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63337 | 0.63337 | 0.63337 | 0.0 | 85.97 Neigh | 0.01559 | 0.01559 | 0.01559 | 0.0 | 2.12 Comm | 0.021409 | 0.021409 | 0.021409 | 0.0 | 2.91 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.10 Other | | 0.0655 | | | 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: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937848 -389.06844 -389.06844 27.015534 54.110662 -14.473046 41.408986 -389.06844 0 937900 -389.06846 -389.06846 -0.13647315 -0.51266722 0.46867425 -0.36542649 -389.06846 0 938000 -389.06846 -389.06846 0.01111026 0.098770263 -0.041222336 -0.024217149 -389.06846 0 938100 -389.06846 -389.06846 0.013829756 0.021107341 0.0098225133 0.010559415 -389.06846 0 938200 -389.06846 -389.06846 9.1825965e-06 -4.1939902e-05 0.00018819372 -0.00011870603 -389.06846 0 938300 -389.06846 -389.06846 2.9365951e-08 1.249864e-06 -1.3439856e-06 1.8221949e-07 -389.06846 0 938317 -389.06846 -389.06846 9.6030164e-07 4.4910756e-07 1.4366017e-06 9.9519568e-07 -389.06846 0 Loop time of 0.459194 on 1 procs for 469 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 = -389.068436435 -389.068464577 -389.068464577 Force two-norm initial, final = 0.0853608 2.24921e-09 Force max component initial, final = 0.0657041 1.74456e-09 Final line search alpha, max atom move = 1 1.74456e-09 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39995 | 0.39995 | 0.39995 | 0.0 | 87.10 Neigh | 0.0043116 | 0.0043116 | 0.0043116 | 0.0 | 0.94 Comm | 0.013142 | 0.013142 | 0.013142 | 0.0 | 2.86 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.09 Other | | 0.04128 | | | 8.99 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: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938317 -389.06331 -389.06331 -38.80581 -21.097459 -36.153837 -59.166133 -389.06331 0 938400 -389.06337 -389.06337 0.7937135 -0.32938171 0.40966297 2.3008593 -389.06337 0 938500 -389.06337 -389.06337 -0.28311897 -0.43118472 -0.23272687 -0.18544533 -389.06337 0 938600 -389.06337 -389.06337 -0.00058275896 -0.00095025657 -0.00047250672 -0.00032551361 -389.06337 0 938700 -389.06337 -389.06337 2.7624367e-05 2.7490149e-05 2.7420763e-05 2.796219e-05 -389.06337 0 938800 -389.06337 -389.06337 -2.8570508e-09 9.5762427e-09 -9.6761288e-08 7.8613892e-08 -389.06337 0 938840 -389.06337 -389.06337 -1.7527559e-09 -4.1108593e-09 3.6371757e-10 -1.5111259e-09 -389.06337 0 Loop time of 0.485243 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06331472 -389.063368463 -389.063368463 Force two-norm initial, final = 0.0895287 1.209e-11 Force max component initial, final = 0.0718456 4.99149e-12 Final line search alpha, max atom move = 1 4.99149e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42286 | 0.42286 | 0.42286 | 0.0 | 87.14 Neigh | 0.0058765 | 0.0058765 | 0.0058765 | 0.0 | 1.21 Comm | 0.013768 | 0.013768 | 0.013768 | 0.0 | 2.84 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.10 Other | | 0.04214 | | | 8.68 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: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 938840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938840 -389.04991 -389.04991 -104.64437 -96.07881 -58.377627 -159.47668 -389.04991 0 938900 -389.05031 -389.05031 2.9759967 3.1705874 2.6891816 3.0682212 -389.05031 0 939000 -389.05032 -389.05032 -0.014228381 0.058219828 -0.10115133 0.00024635438 -389.05032 0 939100 -389.05032 -389.05032 -0.027271173 -0.042261176 -0.022071756 -0.017480588 -389.05032 0 939200 -389.05032 -389.05032 -0.056821246 -0.075417376 -0.037888338 -0.057158023 -389.05032 0 939300 -389.05032 -389.05032 -4.3390816e-06 -1.9451965e-06 -4.3207954e-06 -6.7512529e-06 -389.05032 0 939400 -389.05032 -389.05032 1.3380318e-08 8.377424e-08 5.3105497e-08 -9.6738783e-08 -389.05032 0 939500 -389.05032 -389.05032 -2.298361e-10 -8.2730193e-09 -1.3566039e-08 2.114955e-08 -389.05032 0 939598 -389.05032 -389.05032 -1.6098564e-08 -1.8286605e-08 -2.9303106e-09 -2.7078775e-08 -389.05032 0 Loop time of 0.738387 on 1 procs for 758 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049908424 -389.050316244 -389.050316244 Force two-norm initial, final = 0.241028 4.03537e-11 Force max component initial, final = 0.193642 3.28793e-11 Final line search alpha, max atom move = 1 3.28793e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63542 | 0.63542 | 0.63542 | 0.0 | 86.05 Neigh | 0.015552 | 0.015552 | 0.015552 | 0.0 | 2.11 Comm | 0.021415 | 0.021415 | 0.021415 | 0.0 | 2.90 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.10 Other | | 0.06512 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19369 ave 19369 max 19369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19369 Ave neighs/atom = 166.974 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 : 939598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939598 -389.03025 -389.03025 -172.57074 -170.72922 -82.898847 -264.08414 -389.03025 0 939600 -389.0303 -389.0303 -13.194991 -16.824924 -41.797092 19.037045 -389.0303 0 939700 -389.03143 -389.03143 -4.4431797 -4.0119413 -5.1715229 -4.146075 -389.03143 0 939800 -389.03145 -389.03145 0.13671561 0.085315277 0.3565783 -0.031746743 -389.03145 0 939900 -389.03145 -389.03145 0.20916713 0.33755725 0.22539033 0.064553792 -389.03145 0 940000 -389.03145 -389.03145 -0.099096343 -0.061060006 -0.16568295 -0.07054607 -389.03145 0 940100 -389.03145 -389.03145 0.014109761 0.016142856 0.016618191 0.0095682368 -389.03145 0 940200 -389.03145 -389.03145 -0.0017401498 -0.0026608851 -0.00019017238 -0.0023693919 -389.03145 0 940258 -389.03145 -389.03145 -2.8452622e-05 -9.1367377e-05 1.6400013e-05 -1.0390504e-05 -389.03145 0 Loop time of 0.633125 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030247783 -389.031450829 -389.031450829 Force two-norm initial, final = 0.401601 1.70629e-07 Force max component initial, final = 0.320605 1.10899e-07 Final line search alpha, max atom move = 1 1.10899e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5369 | 0.5369 | 0.5369 | 0.0 | 84.80 Neigh | 0.02266 | 0.02266 | 0.02266 | 0.0 | 3.58 Comm | 0.018809 | 0.018809 | 0.018809 | 0.0 | 2.97 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.10 Other | | 0.05401 | | | 8.53 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: 19400 ave 19400 max 19400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19400 Ave neighs/atom = 167.241 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 : 940258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940258 -389.00803 -389.00803 -244.2982 -244.25832 -111.32261 -377.31368 -389.00803 0 940300 -389.01051 -389.01051 24.946133 40.55456 -6.5041527 40.787992 -389.01051 0 940400 -389.01073 -389.01073 -1.0828063 -0.88511036 -2.020198 -0.34311047 -389.01073 0 940500 -389.01073 -389.01073 -0.76492648 -0.60351246 -1.3074559 -0.38381106 -389.01073 0 940600 -389.01073 -389.01073 -0.57872616 -0.46844289 0.16695645 -1.434692 -389.01073 0 940700 -389.01073 -389.01073 0.26982281 0.24702798 0.49956016 0.062880295 -389.01073 0 940800 -389.01073 -389.01073 -0.003142947 -0.034314484 0.032330022 -0.0074443797 -389.01073 0 940900 -389.01073 -389.01073 -0.00099852204 0.0049623077 -0.014949013 0.006991139 -389.01073 0 941000 -389.01073 -389.01073 0.0064607307 0.027089114 -0.0059609842 -0.0017459373 -389.01073 0 941100 -389.01073 -389.01073 6.3340464e-05 5.8950262e-05 4.8036988e-05 8.3034141e-05 -389.01073 0 941200 -389.01073 -389.01073 4.5302528e-08 -4.0445323e-07 -3.7085151e-07 9.1121233e-07 -389.01073 0 941247 -389.01073 -389.01073 7.8816514e-08 -5.1823072e-07 -2.030757e-07 9.5775596e-07 -389.01073 0 Loop time of 0.937332 on 1 procs for 989 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008027343 -389.010733972 -389.010733972 Force two-norm initial, final = 0.57182 1.35083e-09 Force max component initial, final = 0.457933 1.16236e-09 Final line search alpha, max atom move = 1 1.16236e-09 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79746 | 0.79746 | 0.79746 | 0.0 | 85.08 Neigh | 0.030025 | 0.030025 | 0.030025 | 0.0 | 3.20 Comm | 0.027986 | 0.027986 | 0.027986 | 0.0 | 2.99 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.10 Other | | 0.08072 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19424 ave 19424 max 19424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19424 Ave neighs/atom = 167.448 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941247 -388.98914 -388.98914 -316.31436 -309.44534 -142.54689 -496.95084 -388.98914 0 941300 -388.99403 -388.99403 -68.83604 -93.682098 -45.06642 -67.759602 -388.99403 0 941400 -388.99442 -388.99442 2.3399207 10.166658 -6.4722459 3.3253497 -388.99442 0 941500 -388.99443 -388.99443 -0.13251434 0.006254601 -0.43965641 0.035858802 -388.99443 0 941600 -388.99443 -388.99443 1.6218013 1.9849604 2.1464121 0.73403131 -388.99443 0 941700 -388.99443 -388.99443 -0.20151676 -0.22167796 -0.17902079 -0.20385153 -388.99443 0 941800 -388.99443 -388.99443 0.053916544 0.053333319 0.047094255 0.06132206 -388.99443 0 941900 -388.99443 -388.99443 -0.036716288 -0.15638951 0.032970332 0.013270311 -388.99443 0 942000 -388.99443 -388.99443 -0.00022245396 0.00033253147 0.0027935007 -0.003793394 -388.99443 0 942100 -388.99443 -388.99443 -3.5450142e-06 -3.2989962e-06 -5.1672046e-06 -2.1688417e-06 -388.99443 0 942200 -388.99443 -388.99443 3.3439795e-09 3.4804106e-09 -4.691538e-09 1.1243066e-08 -388.99443 0 942300 -388.99443 -388.99443 5.5299907e-09 3.8534442e-09 1.4944626e-08 -2.2080982e-09 -388.99443 0 942343 -388.99443 -388.99443 4.0361966e-09 5.9835105e-09 3.5863019e-09 2.5387773e-09 -388.99443 0 Loop time of 1.1059 on 1 procs for 1096 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 = -388.989143808 -388.994432537 -388.994432537 Force two-norm initial, final = 0.744418 9.73939e-12 Force max component initial, final = 0.602853 7.25463e-12 Final line search alpha, max atom move = 1 7.25463e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92455 | 0.92455 | 0.92455 | 0.0 | 83.60 Neigh | 0.052941 | 0.052941 | 0.052941 | 0.0 | 4.79 Comm | 0.033218 | 0.033218 | 0.033218 | 0.0 | 3.00 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.09 Other | | 0.09396 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942343 -388.98222 -388.98222 -383.645 -357.36171 -174.90029 -618.673 -388.98222 0 942400 -388.99086 -388.99086 -187.17072 -117.51057 -193.51416 -250.48743 -388.99086 0 942500 -388.99143 -388.99143 0.014104334 -1.7970784 -0.98191826 2.8213096 -388.99143 0 942600 -388.99145 -388.99145 -0.35474433 0.38408708 -1.9350524 0.48673233 -388.99145 0 942700 -388.99145 -388.99145 0.15447117 0.21171406 -0.029078324 0.28077778 -388.99145 0 942800 -388.99145 -388.99145 -0.3292493 -0.32924241 -0.32833091 -0.33017459 -388.99145 0 942900 -388.99145 -388.99145 0.023420552 -0.067352287 0.042280346 0.095333596 -388.99145 0 943000 -388.99145 -388.99145 -0.048846501 -0.05359251 -0.044218588 -0.048728404 -388.99145 0 943100 -388.99145 -388.99145 0.0060012888 0.020016641 -0.059697837 0.057685063 -388.99145 0 943200 -388.99145 -388.99145 2.9561187e-05 -6.8275186e-05 3.8355931e-05 0.00011860282 -388.99145 0 943300 -388.99145 -388.99145 8.7261354e-06 -4.5529501e-05 3.5436156e-06 6.8164292e-05 -388.99145 0 943325 -388.99145 -388.99145 -4.5064113e-06 -3.1978669e-05 4.6559079e-05 -2.8099644e-05 -388.99145 0 Loop time of 0.996215 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.982220039 -388.991446389 -388.991446389 Force two-norm initial, final = 0.909732 1.00107e-07 Force max component initial, final = 0.750003 5.6383e-08 Final line search alpha, max atom move = 1 5.6383e-08 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82748 | 0.82748 | 0.82748 | 0.0 | 83.06 Neigh | 0.053399 | 0.053399 | 0.053399 | 0.0 | 5.36 Comm | 0.029964 | 0.029964 | 0.029964 | 0.0 | 3.01 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.09 Other | | 0.08421 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 Neighbor list builds = 117 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 : 943325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943325 -388.9983 -388.9983 -439.5128 -379.8785 -205.8367 -732.82318 -388.9983 0 943400 -389.0115 -389.0115 -0.30901519 0.65660544 0.70283837 -2.2864894 -389.0115 0 943500 -389.0122 -389.0122 -3.5612665 -5.4985895 -1.7211998 -3.4640102 -389.0122 0 943600 -389.01221 -389.01221 1.8574343 1.2731803 0.15746881 4.141654 -389.01221 0 943700 -389.01221 -389.01221 0.86956505 1.6817586 0.52246498 0.40447155 -389.01221 0 943800 -389.01221 -389.01221 0.21611427 -0.13014056 0.46888982 0.30959356 -389.01221 0 943900 -389.01221 -389.01221 0.5939951 0.7195798 0.35534295 0.70706255 -389.01221 0 944000 -389.01221 -389.01221 0.56223518 0.41501017 0.60193172 0.66976365 -389.01221 0 944100 -389.01221 -389.01221 0.0028419949 -0.016859591 0.016523779 0.0088617968 -389.01221 0 944200 -389.01221 -389.01221 2.1793103e-05 -1.673298e-05 -4.5930126e-05 0.00012804242 -389.01221 0 944300 -389.01221 -389.01221 1.2827206e-06 2.7359882e-06 -1.9846585e-07 1.3106394e-06 -389.01221 0 944400 -389.01221 -389.01221 -5.2543625e-07 -5.1431587e-07 -5.2151768e-07 -5.4047519e-07 -389.01221 0 944497 -389.01221 -389.01221 6.1901421e-09 3.786317e-09 1.8463378e-08 -3.6792689e-09 -389.01221 0 Loop time of 1.10758 on 1 procs for 1172 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998303936 -389.012207257 -389.012207257 Force two-norm initial, final = 1.05365 2.54349e-11 Force max component initial, final = 0.88755 2.23336e-11 Final line search alpha, max atom move = 1 2.23336e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93803 | 0.93803 | 0.93803 | 0.0 | 84.69 Neigh | 0.042879 | 0.042879 | 0.042879 | 0.0 | 3.87 Comm | 0.03271 | 0.03271 | 0.03271 | 0.0 | 2.95 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.09 Other | | 0.09274 | | | 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: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 944497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944497 -389.04717 -389.04717 -469.4527 -366.71009 -227.69487 -813.95313 -389.04717 0 944500 -389.04808 -389.04808 596.04756 526.35478 371.98423 889.80368 -389.04808 0 944600 -389.06376 -389.06376 -9.7782432 -5.6525794 -22.196373 -1.4857773 -389.06376 0 944700 -389.06396 -389.06396 -4.2967777 -1.3814666 -6.5255649 -4.9833017 -389.06396 0 944800 -389.06396 -389.06396 -1.9875464 0.21901365 -2.2393388 -3.9423139 -389.06396 0 944900 -389.06396 -389.06396 0.53132296 0.33066305 1.8965186 -0.63321278 -389.06396 0 945000 -389.06397 -389.06397 0.438025 0.76779279 0.6558771 -0.1095949 -389.06397 0 945100 -389.06397 -389.06397 0.24243579 0.50695675 0.17281242 0.047538188 -389.06397 0 945200 -389.06397 -389.06397 0.039098019 0.12013128 0.198447 -0.20128422 -389.06397 0 945300 -389.06397 -389.06397 0.033653155 0.037826917 0.045224888 0.01790766 -389.06397 0 945400 -389.06397 -389.06397 -0.021665641 -0.0094155417 -0.01728545 -0.038295932 -389.06397 0 945500 -389.06397 -389.06397 -0.001201363 -0.014345986 -0.0047256934 0.01546759 -389.06397 0 945585 -389.06397 -389.06397 -7.3550068e-05 0.0024901391 -0.00077551537 -0.0019352739 -389.06397 0 Loop time of 1.10049 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.047171522 -389.063965351 -389.063965351 Force two-norm initial, final = 1.143 3.94676e-06 Force max component initial, final = 0.98465 3.00832e-06 Final line search alpha, max atom move = 1 3.00832e-06 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92692 | 0.92692 | 0.92692 | 0.0 | 84.23 Neigh | 0.045495 | 0.045495 | 0.045495 | 0.0 | 4.13 Comm | 0.032901 | 0.032901 | 0.032901 | 0.0 | 2.99 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.10 Other | | 0.09392 | | | 8.53 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: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945585 -389.12917 -389.12917 -460.33514 -316.63538 -231.14624 -833.2238 -389.12917 0 945600 -389.14014 -389.14014 189.46312 610.76285 78.976556 -121.35004 -389.14014 0 945700 -389.14482 -389.14482 -2.7470851 2.3111029 -6.4703576 -4.0820006 -389.14482 0 945800 -389.14497 -389.14497 1.2926793 1.8006931 1.5449799 0.53236499 -389.14497 0 945900 -389.14497 -389.14497 1.3088208 1.0581152 1.4160178 1.4523293 -389.14497 0 946000 -389.14497 -389.14497 -0.15748951 -1.6100017 -0.08632998 1.2238632 -389.14497 0 946100 -389.14497 -389.14497 0.14753456 0.16977652 0.12619214 0.14663501 -389.14497 0 946200 -389.14497 -389.14497 0.010879241 -0.0019609007 0.011692923 0.0229057 -389.14497 0 946300 -389.14497 -389.14497 -0.00020997497 -0.0027386792 0.0033577982 -0.0012490439 -389.14497 0 946400 -389.14497 -389.14497 1.0604977e-06 2.039054e-06 2.0279855e-06 -8.8554651e-07 -389.14497 0 946500 -389.14497 -389.14497 -2.7439199e-07 -2.3713454e-07 -2.0105995e-07 -3.8498149e-07 -389.14497 0 946600 -389.14497 -389.14497 3.3790135e-08 2.8037449e-08 4.3332923e-08 3.0000033e-08 -389.14497 0 Loop time of 1.06586 on 1 procs for 1015 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 = -389.129171954 -389.144974165 -389.144974165 Force two-norm initial, final = 1.14418 7.22875e-11 Force max component initial, final = 1.0067 5.22971e-11 Final line search alpha, max atom move = 1 5.22971e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90316 | 0.90316 | 0.90316 | 0.0 | 84.74 Neigh | 0.037415 | 0.037415 | 0.037415 | 0.0 | 3.51 Comm | 0.031312 | 0.031312 | 0.031312 | 0.0 | 2.94 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.09 Other | | 0.09276 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 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 : 946600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946600 -389.23266 -389.23266 -416.29842 -247.36831 -214.35019 -787.17676 -389.23266 0 946700 -389.24477 -389.24477 -18.426106 -46.829934 -1.748487 -6.6998971 -389.24477 0 946800 -389.24485 -389.24485 -0.45825613 0.19262597 -0.86754567 -0.69984868 -389.24485 0 946900 -389.24485 -389.24485 0.26369417 0.23841724 0.46027909 0.092386189 -389.24485 0 947000 -389.24485 -389.24485 -0.00087413617 -0.0037944303 0.00098796329 0.00018405846 -389.24485 0 947100 -389.24485 -389.24485 -2.5486707e-06 -8.6445022e-05 2.7080044e-05 5.1718966e-05 -389.24485 0 947200 -389.24485 -389.24485 -5.1305488e-07 -2.1856156e-07 -9.9918008e-07 -3.21423e-07 -389.24485 0 947300 -389.24485 -389.24485 -1.2553625e-07 -1.6267423e-07 -2.7421874e-08 -1.8651264e-07 -389.24485 0 947387 -389.24485 -389.24485 9.8852874e-10 1.8303095e-09 2.5211666e-10 8.8316002e-10 -389.24485 0 Loop time of 0.791626 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.232664644 -389.244853439 -389.244853439 Force two-norm initial, final = 1.06035 6.36883e-12 Force max component initial, final = 0.95 2.20639e-12 Final line search alpha, max atom move = 1 2.20639e-12 Iterations, force evaluations = 787 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65383 | 0.65383 | 0.65383 | 0.0 | 82.59 Neigh | 0.0474 | 0.0474 | 0.0474 | 0.0 | 5.99 Comm | 0.024049 | 0.024049 | 0.024049 | 0.0 | 3.04 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.09 Other | | 0.06549 | | | 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 105 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947387 -389.34187 -389.34187 -354.40495 -182.95234 -183.46064 -696.80185 -389.34187 0 947400 -389.34769 -389.34769 54.751511 52.004598 49.055968 63.193968 -389.34769 0 947500 -389.34998 -389.34998 -1.7190457 -34.977938 13.106318 16.714482 -389.34998 0 947600 -389.3501 -389.3501 7.9941738 14.275139 4.2443061 5.4630762 -389.3501 0 947700 -389.35011 -389.35011 0.35526259 -0.14456602 0.94758662 0.26276718 -389.35011 0 947800 -389.35011 -389.35011 -0.12312135 -0.02248463 0.15206857 -0.49894798 -389.35011 0 947900 -389.35011 -389.35011 -0.028753859 -0.012676462 -0.014004873 -0.059580243 -389.35011 0 948000 -389.35011 -389.35011 -0.030935035 -0.13351693 -0.046699895 0.087411719 -389.35011 0 948100 -389.35011 -389.35011 0.21476776 0.25297058 0.12419617 0.26713652 -389.35011 0 948200 -389.35011 -389.35011 0.0057068692 0.0035093186 0.0052891659 0.008322123 -389.35011 0 948300 -389.35011 -389.35011 0.00039878043 0.00055495844 0.00070655417 -6.5171324e-05 -389.35011 0 948400 -389.35011 -389.35011 9.1901272e-07 1.2330651e-06 8.044441e-07 7.1952893e-07 -389.35011 0 948500 -389.35011 -389.35011 -1.9074534e-08 2.9373388e-07 -1.1547455e-07 -2.3548294e-07 -389.35011 0 948560 -389.35011 -389.35011 -2.1342284e-09 -3.6356682e-09 -2.4998556e-09 -2.671614e-10 -389.35011 0 Loop time of 1.1656 on 1 procs for 1173 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 = -389.341865022 -389.35010712 -389.35010712 Force two-norm initial, final = 0.924704 7.55257e-12 Force max component initial, final = 0.840187 4.37981e-12 Final line search alpha, max atom move = 1 4.37981e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96905 | 0.96905 | 0.96905 | 0.0 | 83.14 Neigh | 0.062735 | 0.062735 | 0.062735 | 0.0 | 5.38 Comm | 0.035093 | 0.035093 | 0.035093 | 0.0 | 3.01 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.10 Other | | 0.09734 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 149 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948560 -389.44358 -389.44358 -290.18211 -139.02648 -145.88758 -585.63226 -389.44358 0 948600 -389.44833 -389.44833 6.3935088 13.032265 20.498042 -14.349781 -389.44833 0 948700 -389.44865 -389.44865 0.42862835 -2.2594457 1.3108614 2.2344693 -389.44865 0 948800 -389.44865 -389.44865 -0.098162736 -0.064026379 -0.1714057 -0.059056128 -389.44865 0 948900 -389.44865 -389.44865 0.004517953 0.11773123 -0.10018437 -0.0039929977 -389.44865 0 949000 -389.44865 -389.44865 -9.7766321e-05 -0.00015701935 -0.00035601681 0.0002197372 -389.44865 0 949100 -389.44865 -389.44865 -1.7362535e-05 0.00017884163 -0.00043163488 0.00020070564 -389.44865 0 949200 -389.44865 -389.44865 -2.3673548e-07 5.8032018e-06 -4.9472064e-06 -1.5662018e-06 -389.44865 0 949300 -389.44865 -389.44865 -1.7161249e-08 8.3558622e-08 -3.2770585e-07 1.9266348e-07 -389.44865 0 949400 -389.44865 -389.44865 -5.3417472e-09 -8.1596071e-09 -2.6337418e-09 -5.2318929e-09 -389.44865 0 949433 -389.44865 -389.44865 1.1226498e-09 -9.3749151e-10 3.3092832e-09 9.9615773e-10 -389.44865 0 Loop time of 0.901903 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443582119 -389.448654921 -389.448654921 Force two-norm initial, final = 0.769462 4.75517e-12 Force max component initial, final = 0.705678 3.9857e-12 Final line search alpha, max atom move = 1 3.9857e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76098 | 0.76098 | 0.76098 | 0.0 | 84.37 Neigh | 0.034752 | 0.034752 | 0.034752 | 0.0 | 3.85 Comm | 0.026775 | 0.026775 | 0.026775 | 0.0 | 2.97 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.10 Other | | 0.07836 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949433 -389.5289 -389.5289 -231.96333 -120.35516 -106.81143 -468.7234 -389.5289 0 949500 -389.53166 -389.53166 37.264246 58.152894 9.612636 44.027209 -389.53166 0 949600 -389.53175 -389.53175 0.077084249 0.22512176 0.14660413 -0.14047314 -389.53175 0 949700 -389.53175 -389.53175 -0.025772309 -0.031738946 -0.03226727 -0.01331071 -389.53175 0 949800 -389.53175 -389.53175 -0.00028596182 -0.0054732171 -0.00088509518 0.0055004268 -389.53175 0 949900 -389.53175 -389.53175 -1.2980378e-06 -2.7446803e-05 -3.4751698e-05 5.8304387e-05 -389.53175 0 950000 -389.53175 -389.53175 2.6711129e-09 6.7331806e-08 2.8431976e-08 -8.7750443e-08 -389.53175 0 950075 -389.53175 -389.53175 4.6588309e-09 8.0774417e-09 3.4580975e-09 2.4409534e-09 -389.53175 0 Loop time of 0.687177 on 1 procs for 642 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 = -389.528896907 -389.531746694 -389.531746694 Force two-norm initial, final = 0.614117 1.4778e-11 Force max component initial, final = 0.564536 9.72391e-12 Final line search alpha, max atom move = 1 9.72391e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57241 | 0.57241 | 0.57241 | 0.0 | 83.30 Neigh | 0.034656 | 0.034656 | 0.034656 | 0.0 | 5.04 Comm | 0.020684 | 0.020684 | 0.020684 | 0.0 | 3.01 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.10 Other | | 0.05865 | | | 8.53 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: 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 = 76 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 : 950075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950075 -389.59265 -389.59265 -173.40657 -109.30065 -68.057838 -342.86122 -389.59265 0 950100 -389.59378 -389.59378 43.435192 56.591656 59.895825 13.818096 -389.59378 0 950200 -389.59402 -389.59402 1.1051988 -0.57149499 2.5741628 1.3129285 -389.59402 0 950300 -389.59402 -389.59402 -0.56657072 0.098747764 -0.81789427 -0.98056566 -389.59402 0 950400 -389.59402 -389.59402 -0.00015836529 -0.00016745107 -0.0020812356 0.0017735908 -389.59402 0 950500 -389.59402 -389.59402 1.8258954e-05 0.00031168089 -0.00024918059 -7.7234462e-06 -389.59402 0 950600 -389.59402 -389.59402 -7.4477028e-08 -1.2084653e-07 -1.1051239e-07 7.9278383e-09 -389.59402 0 950700 -389.59402 -389.59402 -4.9365891e-09 -1.987945e-10 -5.1170504e-09 -9.4939226e-09 -389.59402 0 950712 -389.59402 -389.59402 -1.7754104e-08 -1.2187437e-09 -2.3792812e-08 -2.8250756e-08 -389.59402 0 Loop time of 0.703149 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 = -389.592651656 -389.594016812 -389.594016812 Force two-norm initial, final = 0.452498 4.87348e-11 Force max component initial, final = 0.412804 3.4018e-11 Final line search alpha, max atom move = 1 3.4018e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58106 | 0.58106 | 0.58106 | 0.0 | 82.64 Neigh | 0.039361 | 0.039361 | 0.039361 | 0.0 | 5.60 Comm | 0.021415 | 0.021415 | 0.021415 | 0.0 | 3.05 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.10 Other | | 0.06049 | | | 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: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 82 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 : 950712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950712 -389.63243 -389.63243 -109.07614 -84.054798 -31.065909 -212.1077 -389.63243 0 950800 -389.63291 -389.63291 5.4314331 1.2367203 5.7933531 9.2642259 -389.63291 0 950900 -389.63291 -389.63291 1.67274 1.5874623 2.9647717 0.46598606 -389.63291 0 951000 -389.63291 -389.63291 0.54002082 0.50258168 0.93512397 0.18235682 -389.63291 0 951100 -389.63291 -389.63291 -0.061451335 -0.021437357 -0.091570474 -0.071346175 -389.63291 0 951200 -389.63291 -389.63291 0.13683003 0.10230609 0.16100338 0.14718062 -389.63291 0 951204 -389.63291 -389.63291 0.010494858 -0.0077232051 0.02845105 0.010756727 -389.63291 0 Loop time of 0.487547 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 = -389.632433943 -389.632914664 -389.632914664 Force two-norm initial, final = 0.283687 9.13338e-05 Force max component initial, final = 0.255316 3.42396e-05 Final line search alpha, max atom move = 1 3.42396e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40819 | 0.40819 | 0.40819 | 0.0 | 83.72 Neigh | 0.023739 | 0.023739 | 0.023739 | 0.0 | 4.87 Comm | 0.014478 | 0.014478 | 0.014478 | 0.0 | 2.97 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.10 Other | | 0.04058 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951204 -389.64841 -389.64841 -44.366256 -49.500642 1.9764932 -85.574619 -389.64841 0 951300 -389.64848 -389.64848 0.0068960674 0.080271454 -0.061601101 0.0020178495 -389.64848 0 951400 -389.64848 -389.64848 -0.21605009 -0.25435244 -0.16082026 -0.23297756 -389.64848 0 951500 -389.64848 -389.64848 -9.3129294e-05 0.00092204113 0.0029042617 -0.0041056907 -389.64848 0 951600 -389.64848 -389.64848 -2.2306078e-05 -2.0084603e-05 -2.5045407e-05 -2.1788224e-05 -389.64848 0 951700 -389.64848 -389.64848 -1.4053614e-09 1.171096e-09 1.2499315e-09 -6.6371116e-09 -389.64848 0 951785 -389.64848 -389.64848 1.162604e-08 7.6270015e-09 1.1360621e-08 1.5890496e-08 -389.64848 0 Loop time of 0.583401 on 1 procs for 581 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 = -389.648409555 -389.648483712 -389.648483712 Force two-norm initial, final = 0.121287 2.54072e-11 Force max component initial, final = 0.102992 1.91254e-11 Final line search alpha, max atom move = 1 1.91254e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50401 | 0.50401 | 0.50401 | 0.0 | 86.39 Neigh | 0.01048 | 0.01048 | 0.01048 | 0.0 | 1.80 Comm | 0.016749 | 0.016749 | 0.016749 | 0.0 | 2.87 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.09 Other | | 0.05153 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 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 : 951785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951785 -389.64301 -389.64301 16.061834 -12.100614 29.351177 30.934938 -389.64301 0 951800 -389.64302 -389.64302 2.4743529 4.6472523 4.847737 -2.0719305 -389.64302 0 951900 -389.64302 -389.64302 0.25022146 0.22574316 0.36123439 0.16368682 -389.64302 0 952000 -389.64302 -389.64302 -0.004813549 -0.014834868 0.014590729 -0.014196508 -389.64302 0 952100 -389.64302 -389.64302 -0.0013236493 -0.011017692 0.0023035772 0.0047431666 -389.64302 0 952200 -389.64302 -389.64302 -0.00028016369 -0.00033621027 -0.00025142396 -0.00025285682 -389.64302 0 952300 -389.64302 -389.64302 -1.6696723e-09 6.2194584e-09 -9.6595096e-09 -1.5689658e-09 -389.64302 0 952399 -389.64302 -389.64302 1.0220361e-08 4.2613397e-08 -8.0620634e-09 -3.8902499e-09 -389.64302 0 Loop time of 0.585028 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643009506 -389.643019467 -389.643019467 Force two-norm initial, final = 0.0539644 5.33532e-11 Force max component initial, final = 0.0372293 5.1287e-11 Final line search alpha, max atom move = 1 5.1287e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51254 | 0.51254 | 0.51254 | 0.0 | 87.61 Neigh | 0.002773 | 0.002773 | 0.002773 | 0.0 | 0.47 Comm | 0.016533 | 0.016533 | 0.016533 | 0.0 | 2.83 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.10 Other | | 0.05245 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 952399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952399 -389.62036 -389.62036 69.3313 24.002406 50.073641 133.91785 -389.62036 0 952400 -389.62037 -389.62037 -27.637147 -56.150306 -39.809363 13.048227 -389.62037 0 952500 -389.62053 -389.62053 -1.4488112 -2.2227905 -1.4082827 -0.71536041 -389.62053 0 952600 -389.62053 -389.62053 -0.46863399 -0.79262392 0.055406746 -0.6686848 -389.62053 0 952700 -389.62053 -389.62053 -0.70718553 -0.69347772 -0.86624807 -0.56183079 -389.62053 0 952800 -389.62053 -389.62053 0.49838874 0.45945751 0.68795408 0.34775463 -389.62053 0 952900 -389.62053 -389.62053 0.006513644 -0.024894174 0.063136792 -0.018701686 -389.62053 0 953000 -389.62053 -389.62053 0.00044578941 0.00017300467 0.00072237381 0.00044198976 -389.62053 0 953100 -389.62053 -389.62053 2.0201368e-05 0.00019381126 -5.2429677e-05 -8.0777479e-05 -389.62053 0 953200 -389.62053 -389.62053 1.3400116e-10 -5.9014929e-09 5.8420195e-09 4.614769e-10 -389.62053 0 953300 -389.62053 -389.62053 7.7528384e-10 2.9957293e-10 2.5072242e-10 1.7755562e-09 -389.62053 0 953301 -389.62053 -389.62053 -3.9562676e-09 -2.4738328e-09 -4.0357591e-09 -5.359211e-09 -389.62053 0 Loop time of 0.862191 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 = -389.620364426 -389.620530294 -389.620530294 Force two-norm initial, final = 0.177677 9.48116e-12 Force max component initial, final = 0.16117 6.44951e-12 Final line search alpha, max atom move = 1 6.44951e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74877 | 0.74877 | 0.74877 | 0.0 | 86.84 Neigh | 0.011845 | 0.011845 | 0.011845 | 0.0 | 1.37 Comm | 0.024465 | 0.024465 | 0.024465 | 0.0 | 2.84 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.10 Other | | 0.07607 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 28 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 : 953301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953301 -389.58567 -389.58567 113.21651 55.686054 63.405737 220.55773 -389.58567 0 953400 -389.58611 -389.58611 -0.66490983 0.43360611 -1.3314654 -1.0968702 -389.58611 0 953500 -389.58611 -389.58611 -0.57352526 -0.96735483 0.30788008 -1.061101 -389.58611 0 953600 -389.58611 -389.58611 -0.00033084791 -0.00037061399 -0.00045705422 -0.0001648755 -389.58611 0 953700 -389.58611 -389.58611 -4.5531245e-07 -5.8286403e-05 7.9130844e-06 4.9007381e-05 -389.58611 0 953800 -389.58611 -389.58611 -2.6115568e-08 -2.6357014e-08 -2.3450694e-08 -2.8538997e-08 -389.58611 0 953811 -389.58611 -389.58611 6.4426588e-09 1.5609604e-08 3.3059638e-09 4.1240877e-10 -389.58611 0 Loop time of 0.510025 on 1 procs for 510 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.585670969 -389.586110257 -389.586110257 Force two-norm initial, final = 0.28903 5.97018e-11 Force max component initial, final = 0.265464 1.8791e-11 Final line search alpha, max atom move = 1 1.8791e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43107 | 0.43107 | 0.43107 | 0.0 | 84.52 Neigh | 0.019594 | 0.019594 | 0.019594 | 0.0 | 3.84 Comm | 0.015072 | 0.015072 | 0.015072 | 0.0 | 2.96 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.09 Other | | 0.04372 | | | 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: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 42 Dangerous builds = 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 : 953811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953811 -389.54453 -389.54453 145.44839 79.704029 68.864928 287.7762 -389.54453 0 953900 -389.54525 -389.54525 -1.9138722 -1.1226934 -1.1686361 -3.4502872 -389.54525 0 954000 -389.54527 -389.54527 0.011507604 -0.24244008 0.48238445 -0.20542155 -389.54527 0 954100 -389.54527 -389.54527 0.33221471 0.33761719 0.4049452 0.25408175 -389.54527 0 954200 -389.54527 -389.54527 0.00040007514 0.0011538557 0.011614725 -0.011568355 -389.54527 0 954300 -389.54527 -389.54527 -0.0012850324 -0.0026495561 0.0048327127 -0.0060382537 -389.54527 0 954400 -389.54527 -389.54527 0.046892532 0.050555337 0.044250617 0.045871642 -389.54527 0 954500 -389.54527 -389.54527 -0.0013278483 -0.0022169403 -0.0013241118 -0.00044249283 -389.54527 0 954600 -389.54527 -389.54527 -8.832329e-05 -0.00011278681 -7.2365005e-05 -7.9818056e-05 -389.54527 0 954627 -389.54527 -389.54527 1.9469132e-08 -8.1000687e-09 8.7470796e-10 6.5632756e-08 -389.54527 0 Loop time of 0.810799 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.544532338 -389.545267403 -389.545267403 Force two-norm initial, final = 0.374484 5.81427e-10 Force max component initial, final = 0.346422 1.30812e-10 Final line search alpha, max atom move = 1 1.30812e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69324 | 0.69324 | 0.69324 | 0.0 | 85.50 Neigh | 0.021373 | 0.021373 | 0.021373 | 0.0 | 2.64 Comm | 0.023816 | 0.023816 | 0.023816 | 0.0 | 2.94 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.09 Other | | 0.07146 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954627 -389.50227 -389.50227 163.21396 91.874067 66.039791 331.72803 -389.50227 0 954700 -389.5032 -389.5032 6.5992873 7.7989388 4.9439901 7.0549329 -389.5032 0 954800 -389.50323 -389.50323 0.57239774 0.51171599 -0.6312773 1.8367545 -389.50323 0 954900 -389.50323 -389.50323 -1.4534785 -0.66708653 -2.2984449 -1.3949039 -389.50323 0 955000 -389.50323 -389.50323 0.38415752 0.25018836 0.31379086 0.58849333 -389.50323 0 955100 -389.50323 -389.50323 0.077927124 0.26597725 -0.074518714 0.042322833 -389.50323 0 955200 -389.50323 -389.50323 0.15789977 0.20310649 0.17460344 0.095989378 -389.50323 0 955300 -389.50323 -389.50323 0.072329949 0.08368719 0.043999428 0.089303229 -389.50323 0 955400 -389.50323 -389.50323 4.3973683e-05 0.0012657882 -0.0011041248 -2.974229e-05 -389.50323 0 955500 -389.50323 -389.50323 4.1862937e-06 4.199667e-06 4.7094147e-06 3.6497994e-06 -389.50323 0 955588 -389.50323 -389.50323 -6.272351e-08 -6.4459574e-08 -6.1549009e-08 -6.2161948e-08 -389.50323 0 Loop time of 0.920199 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.50227241 -389.503229923 -389.503229923 Force two-norm initial, final = 0.427652 1.52833e-10 Force max component initial, final = 0.399412 7.76285e-11 Final line search alpha, max atom move = 1 7.76285e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79003 | 0.79003 | 0.79003 | 0.0 | 85.85 Neigh | 0.023267 | 0.023267 | 0.023267 | 0.0 | 2.53 Comm | 0.026766 | 0.026766 | 0.026766 | 0.0 | 2.91 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.10 Other | | 0.07905 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 955588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955588 -389.46328 -389.46328 164.74313 89.04229 56.276763 348.91034 -389.46328 0 955600 -389.46394 -389.46394 20.477863 21.449206 20.181039 19.803344 -389.46394 0 955700 -389.46429 -389.46429 2.885401 3.4582677 2.7360113 2.4619241 -389.46429 0 955800 -389.4643 -389.4643 1.3054614 0.76632711 0.87251616 2.277541 -389.4643 0 955900 -389.4643 -389.4643 0.72887119 1.2490491 -0.28006033 1.2176248 -389.4643 0 956000 -389.4643 -389.4643 0.063315614 0.3622484 -0.55114032 0.37883877 -389.4643 0 956100 -389.4643 -389.4643 0.0057686956 0.059308691 -0.080265702 0.038263098 -389.4643 0 956200 -389.4643 -389.4643 -0.00017982508 -0.0059370891 0.0034257631 0.0019718507 -389.4643 0 956300 -389.4643 -389.4643 -3.1040198e-06 0.00028602405 -0.00047302509 0.00017768898 -389.4643 0 956400 -389.4643 -389.4643 -1.280794e-08 1.1775236e-08 -5.3447349e-08 3.2482928e-09 -389.4643 0 956500 -389.4643 -389.4643 7.3421405e-10 3.5001892e-09 -4.9212773e-10 -8.0541934e-10 -389.4643 0 956505 -389.4643 -389.4643 -4.2932513e-11 -2.8131202e-09 9.9201445e-10 1.6923082e-09 -389.4643 0 Loop time of 0.946576 on 1 procs for 917 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 = -389.463277578 -389.464303681 -389.464303681 Force two-norm initial, final = 0.444011 7.93944e-12 Force max component initial, final = 0.4202 3.38867e-12 Final line search alpha, max atom move = 1 3.38867e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79829 | 0.79829 | 0.79829 | 0.0 | 84.33 Neigh | 0.036826 | 0.036826 | 0.036826 | 0.0 | 3.89 Comm | 0.028294 | 0.028294 | 0.028294 | 0.0 | 2.99 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.09 Other | | 0.08208 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 956505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956505 -389.43064 -389.43064 155.11729 75.882526 45.803826 343.66551 -389.43064 0 956600 -389.43157 -389.43157 0.51496432 1.9883198 -1.3359209 0.89249404 -389.43157 0 956700 -389.43158 -389.43158 -0.57874253 -0.026184076 -2.1122317 0.40218816 -389.43158 0 956800 -389.43158 -389.43158 0.28357209 0.32948405 0.37184649 0.14938573 -389.43158 0 956900 -389.43158 -389.43158 0.00090601552 -0.010936731 0.0034466808 0.010208097 -389.43158 0 957000 -389.43158 -389.43158 -0.000722024 0.0085063717 -0.0035771364 -0.0070953073 -389.43158 0 957100 -389.43158 -389.43158 6.0731665e-05 7.0813387e-05 0.00052357142 -0.00041218981 -389.43158 0 957200 -389.43158 -389.43158 7.3889849e-05 -0.00014931176 0.00012868023 0.00024230108 -389.43158 0 957300 -389.43158 -389.43158 7.3743873e-08 1.6236032e-07 3.4322326e-08 2.4548975e-08 -389.43158 0 957400 -389.43158 -389.43158 -9.805644e-09 -9.0530417e-09 -1.1152542e-08 -9.2113485e-09 -389.43158 0 957430 -389.43158 -389.43158 2.2609429e-09 2.6151747e-09 4.3269444e-09 -1.5929049e-10 -389.43158 0 Loop time of 0.888698 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430637353 -389.43158009 -389.43158009 Force two-norm initial, final = 0.431595 7.83231e-12 Force max component initial, final = 0.413988 5.21458e-12 Final line search alpha, max atom move = 1 5.21458e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76349 | 0.76349 | 0.76349 | 0.0 | 85.91 Neigh | 0.021866 | 0.021866 | 0.021866 | 0.0 | 2.46 Comm | 0.025704 | 0.025704 | 0.025704 | 0.0 | 2.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.10 Other | | 0.07661 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 957430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957430 -389.40625 -389.40625 138.4939 56.284087 37.838538 321.35908 -389.40625 0 957500 -389.40698 -389.40698 -1.3073651 -0.081657248 5.5368504 -9.3772883 -389.40698 0 957600 -389.40701 -389.40701 0.70577925 0.6894398 1.3153346 0.11256339 -389.40701 0 957700 -389.40701 -389.40701 0.11318843 0.13382478 -0.050326029 0.25606655 -389.40701 0 957800 -389.40701 -389.40701 -0.36243385 -0.21379545 -0.41538625 -0.45811985 -389.40701 0 957900 -389.40701 -389.40701 -0.0057451493 0.0017312446 -0.000902938 -0.018063754 -389.40701 0 958000 -389.40701 -389.40701 -0.01134513 -0.036002425 -0.012970437 0.014937473 -389.40701 0 958100 -389.40701 -389.40701 -0.0048013158 0.0033969418 -0.0043286204 -0.013472269 -389.40701 0 958200 -389.40701 -389.40701 -0.00015099346 -0.00015125924 -0.00015411455 -0.00014760661 -389.40701 0 958300 -389.40701 -389.40701 5.2465653e-08 -3.4285093e-07 3.6501311e-07 1.3523478e-07 -389.40701 0 958337 -389.40701 -389.40701 -2.1466369e-09 6.3495618e-09 -8.2996156e-11 -1.2706476e-08 -389.40701 0 Loop time of 0.915729 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406253798 -389.407009119 -389.407009119 Force two-norm initial, final = 0.398593 3.11944e-11 Force max component initial, final = 0.387213 1.53078e-11 Final line search alpha, max atom move = 1 1.53078e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77695 | 0.77695 | 0.77695 | 0.0 | 84.85 Neigh | 0.030995 | 0.030995 | 0.030995 | 0.0 | 3.38 Comm | 0.027189 | 0.027189 | 0.027189 | 0.0 | 2.97 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.10 Other | | 0.07951 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 64 Dangerous builds = 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 : 958337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958337 -389.39096 -389.39096 116.11539 31.543206 32.339794 284.46316 -389.39096 0 958400 -389.39145 -389.39145 19.229785 32.826546 26.624129 -1.7613197 -389.39145 0 958500 -389.39148 -389.39148 0.046402845 -0.044828077 0.55662323 -0.37258662 -389.39148 0 958600 -389.39148 -389.39148 -0.0011388301 0.00099896139 -0.0023584644 -0.0020569871 -389.39148 0 958700 -389.39148 -389.39148 5.1856833e-06 -2.3416707e-05 -2.8099347e-05 6.7073104e-05 -389.39148 0 958800 -389.39148 -389.39148 4.1776915e-07 1.1237747e-07 6.1523101e-07 5.2569898e-07 -389.39148 0 958900 -389.39148 -389.39148 4.1769067e-08 5.7571444e-08 2.530894e-08 4.2426816e-08 -389.39148 0 958929 -389.39148 -389.39148 1.3484954e-08 2.4958798e-08 9.1637465e-09 6.3323165e-09 -389.39148 0 Loop time of 0.583537 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 = -389.390955759 -389.391480211 -389.391480211 Force two-norm initial, final = 0.348918 3.33442e-11 Force max component initial, final = 0.342834 3.00868e-11 Final line search alpha, max atom move = 1 3.00868e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49815 | 0.49815 | 0.49815 | 0.0 | 85.37 Neigh | 0.016544 | 0.016544 | 0.016544 | 0.0 | 2.84 Comm | 0.017326 | 0.017326 | 0.017326 | 0.0 | 2.97 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.10 Other | | 0.0508 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 41 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958929 -389.38465 -389.38465 89.650533 3.6746876 28.586336 236.69058 -389.38465 0 959000 -389.38496 -389.38496 -19.645924 -23.614586 -23.707543 -11.615642 -389.38496 0 959100 -389.38497 -389.38497 -0.51951123 -0.80414428 -0.69520915 -0.059180269 -389.38497 0 959200 -389.38497 -389.38497 -0.63950552 -0.086251721 -1.0276259 -0.80463897 -389.38497 0 959300 -389.38497 -389.38497 0.23903706 0.2481323 0.23016154 0.23881735 -389.38497 0 959400 -389.38497 -389.38497 0.00055040759 -0.0050831576 -0.0041623608 0.010896741 -389.38497 0 959500 -389.38497 -389.38497 -8.5825675e-05 0.00029179791 0.00011363129 -0.00066290623 -389.38497 0 959600 -389.38497 -389.38497 -2.9857931e-05 -8.9600144e-05 -7.2016022e-05 7.2042372e-05 -389.38497 0 959700 -389.38497 -389.38497 1.0539686e-06 1.1157026e-06 9.8266924e-07 1.0635341e-06 -389.38497 0 959800 -389.38497 -389.38497 2.269278e-08 8.1462827e-09 -1.0402249e-08 7.0334306e-08 -389.38497 0 959876 -389.38497 -389.38497 -1.3113223e-09 -7.9622792e-10 7.0550535e-10 -3.8432442e-09 -389.38497 0 Loop time of 0.910846 on 1 procs for 947 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 = -389.384650738 -389.384969815 -389.384969815 Force two-norm initial, final = 0.288679 4.96652e-12 Force max component initial, final = 0.285314 4.6321e-12 Final line search alpha, max atom move = 1 4.6321e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77955 | 0.77955 | 0.77955 | 0.0 | 85.59 Neigh | 0.024178 | 0.024178 | 0.024178 | 0.0 | 2.65 Comm | 0.026847 | 0.026847 | 0.026847 | 0.0 | 2.95 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.10 Other | | 0.07924 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 959876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959876 -389.38652 -389.38652 61.213417 -24.614087 25.575924 182.67841 -389.38652 0 959900 -389.38665 -389.38665 -23.409725 -34.515132 -48.341325 12.627281 -389.38665 0 960000 -389.38671 -389.38671 -1.1247398 1.3312444 -1.3348209 -3.3706428 -389.38671 0 960100 -389.38671 -389.38671 0.040191674 0.037697291 0.057805218 0.025072512 -389.38671 0 960200 -389.38671 -389.38671 -0.017838514 0.059351011 -0.048757881 -0.064108672 -389.38671 0 960255 -389.38671 -389.38671 0.00011075158 0.00015079165 -4.9362854e-05 0.00023082595 -389.38671 0 Loop time of 0.369958 on 1 procs for 379 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 = -389.38652492 -389.386710181 -389.386710181 Force two-norm initial, final = 0.226046 2.75993e-06 Force max component initial, final = 0.220239 5.51419e-07 Final line search alpha, max atom move = 1 5.51419e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30655 | 0.30655 | 0.30655 | 0.0 | 82.86 Neigh | 0.020761 | 0.020761 | 0.020761 | 0.0 | 5.61 Comm | 0.011372 | 0.011372 | 0.011372 | 0.0 | 3.07 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 | | 0.03088 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 960255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960255 -389.39517 -389.39517 33.320541 -50.320625 22.626101 127.65615 -389.39517 0 960300 -389.39529 -389.39529 -9.1679647 -3.1527098 -15.920085 -8.4310989 -389.39529 0 960400 -389.3953 -389.3953 -1.239569 -0.83322216 -0.96952611 -1.9159588 -389.3953 0 960500 -389.3953 -389.3953 -0.62268202 -0.48269976 -0.17913884 -1.2062075 -389.3953 0 960600 -389.3953 -389.3953 -0.60972251 0.013358658 -0.98518642 -0.85733978 -389.3953 0 960700 -389.3953 -389.3953 -0.27963147 -0.26685633 -0.23893356 -0.33310453 -389.3953 0 960800 -389.3953 -389.3953 0.0060192496 -0.016136379 -0.002362738 0.036556866 -389.3953 0 960900 -389.3953 -389.3953 0.00034564219 -0.005619401 0.010906953 -0.0042506255 -389.3953 0 960997 -389.3953 -389.3953 -1.8197379e-05 -0.00035551685 0.00051973881 -0.0002188141 -389.3953 0 Loop time of 0.698059 on 1 procs for 742 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395171733 -389.395300591 -389.395300591 Force two-norm initial, final = 0.171082 1.2735e-06 Force max component initial, final = 0.153919 6.26695e-07 Final line search alpha, max atom move = 1 6.26695e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60178 | 0.60178 | 0.60178 | 0.0 | 86.21 Neigh | 0.01229 | 0.01229 | 0.01229 | 0.0 | 1.76 Comm | 0.020669 | 0.020669 | 0.020669 | 0.0 | 2.96 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.09 Other | | 0.06255 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 960997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960997 -389.40861 -389.40861 8.6284564 -70.402403 19.691496 76.596277 -389.40861 0 961000 -389.40869 -389.40869 -59.757431 -80.337112 -140.68559 41.750412 -389.40869 0 961100 -389.40873 -389.40873 1.049435 1.564869 0.85201945 0.73141641 -389.40873 0 961200 -389.40873 -389.40873 0.49736042 1.1016326 0.46795795 -0.077509271 -389.40873 0 961300 -389.40873 -389.40873 0.68059774 0.59270732 1.0873975 0.36168838 -389.40873 0 961400 -389.40873 -389.40873 -0.85935443 -1.03748 -0.68588793 -0.85469534 -389.40873 0 961500 -389.40873 -389.40873 -0.00020130115 -0.017103726 -0.0016202104 0.018120033 -389.40873 0 961600 -389.40873 -389.40873 -4.3350791e-05 -4.7093048e-05 -4.5474022e-05 -3.7485304e-05 -389.40873 0 961700 -389.40873 -389.40873 -9.0401012e-08 3.8241412e-08 -1.01548e-07 -2.0789645e-07 -389.40873 0 961800 -389.40873 -389.40873 -1.8042341e-08 -2.9069217e-08 -1.856251e-08 -6.4952951e-09 -389.40873 0 961803 -389.40873 -389.40873 9.0164098e-09 3.1829228e-08 -7.8436605e-09 3.0636615e-09 -389.40873 0 Loop time of 0.769402 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40861268 -389.408732964 -389.408732964 Force two-norm initial, final = 0.133608 4.26521e-11 Force max component initial, final = 0.0923593 3.83849e-11 Final line search alpha, max atom move = 1 3.83849e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67096 | 0.67096 | 0.67096 | 0.0 | 87.21 Neigh | 0.0063701 | 0.0063701 | 0.0063701 | 0.0 | 0.83 Comm | 0.022084 | 0.022084 | 0.022084 | 0.0 | 2.87 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.11 Other | | 0.06899 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 Dangerous builds = 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 : 961803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961803 -389.42421 -389.42421 -9.1968212 -80.845788 19.381185 33.874139 -389.42421 0 961900 -389.42433 -389.42433 -0.55476958 -0.90719502 -0.042674391 -0.71443932 -389.42433 0 962000 -389.42433 -389.42433 -0.014479911 -0.018079641 -0.0084141917 -0.0169459 -389.42433 0 962100 -389.42433 -389.42433 -0.0064227774 0.0033871961 -0.022369401 -0.00028612778 -389.42433 0 962200 -389.42433 -389.42433 -0.00034733189 -0.00025502745 -0.00051618097 -0.00027078726 -389.42433 0 962300 -389.42433 -389.42433 7.6383333e-07 4.7419454e-07 5.4924806e-07 1.2680574e-06 -389.42433 0 962322 -389.42433 -389.42433 4.7306393e-10 3.5233029e-09 7.3075022e-10 -2.8348614e-09 -389.42433 0 Loop time of 0.501858 on 1 procs for 519 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424214713 -389.424331428 -389.424331428 Force two-norm initial, final = 0.115426 1.3781e-11 Force max component initial, final = 0.0974844 4.24891e-12 Final line search alpha, max atom move = 1 4.24891e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43705 | 0.43705 | 0.43705 | 0.0 | 87.09 Neigh | 0.0046637 | 0.0046637 | 0.0046637 | 0.0 | 0.93 Comm | 0.014255 | 0.014255 | 0.014255 | 0.0 | 2.84 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.11 Other | | 0.04525 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962322 -389.43864 -389.43864 -17.794232 -80.091261 23.05271 3.6558562 -389.43864 0 962400 -389.43873 -389.43873 -0.017561415 -0.14156324 -0.037955785 0.12683478 -389.43873 0 962500 -389.43873 -389.43873 5.4013684e-05 -8.896329e-05 0.00042330882 -0.00017230448 -389.43873 0 962600 -389.43873 -389.43873 -1.3636357e-06 -1.8340073e-06 -1.901382e-06 -3.5551779e-07 -389.43873 0 962678 -389.43873 -389.43873 6.8769917e-09 -5.843056e-08 4.4547176e-08 3.4514359e-08 -389.43873 0 Loop time of 0.340374 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438639377 -389.438728719 -389.438728719 Force two-norm initial, final = 0.106276 1.56299e-10 Force max component initial, final = 0.0965729 7.0461e-11 Final line search alpha, max atom move = 1 7.0461e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29518 | 0.29518 | 0.29518 | 0.0 | 86.72 Neigh | 0.0046606 | 0.0046606 | 0.0046606 | 0.0 | 1.37 Comm | 0.0097964 | 0.0097964 | 0.0097964 | 0.0 | 2.88 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.10 Other | | 0.03035 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 962678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962678 -389.44808 -389.44808 -14.856666 -66.872088 30.690638 -8.3885462 -389.44808 0 962700 -389.44811 -389.44811 0.66795741 0.60683643 0.25756891 1.1394669 -389.44811 0 962800 -389.44811 -389.44811 -0.046615181 -0.047262753 -0.044757026 -0.047825764 -389.44811 0 962900 -389.44811 -389.44811 -0.011101925 -0.0085527252 -0.010876936 -0.013876113 -389.44811 0 963000 -389.44811 -389.44811 -0.0082300619 -0.0063678215 -0.0092158441 -0.0091065202 -389.44811 0 963100 -389.44811 -389.44811 8.5359034e-06 7.5545913e-05 -5.9904445e-05 9.9662426e-06 -389.44811 0 963200 -389.44811 -389.44811 8.7863043e-10 -2.0282111e-08 7.0243249e-09 1.5893677e-08 -389.44811 0 963255 -389.44811 -389.44811 4.3678836e-10 -1.5692658e-10 1.4273568e-09 3.9934831e-11 -389.44811 0 Loop time of 0.546836 on 1 procs for 577 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 = -389.448075453 -389.448114186 -389.448114186 Force two-norm initial, final = 0.0918003 2.75053e-12 Force max component initial, final = 0.0806311 1.72088e-12 Final line search alpha, max atom move = 1 1.72088e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47955 | 0.47955 | 0.47955 | 0.0 | 87.70 Neigh | 0.0015221 | 0.0015221 | 0.0015221 | 0.0 | 0.28 Comm | 0.015591 | 0.015591 | 0.015591 | 0.0 | 2.85 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.10 Other | | 0.04952 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 963255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963255 -389.44863 -389.44863 -0.97206744 -44.411654 42.488507 -0.99305537 -389.44863 0 963300 -389.44863 -389.44863 -0.026224665 -0.022417584 -0.024096333 -0.032160079 -389.44863 0 963400 -389.44863 -389.44863 -0.0011894175 -0.0013663229 -0.0015156339 -0.00068629572 -389.44863 0 963500 -389.44863 -389.44863 -1.6002211e-05 -1.0374817e-05 -4.5029953e-05 7.3981362e-06 -389.44863 0 963600 -389.44863 -389.44863 -9.1280805e-08 1.8561887e-07 -7.37532e-07 2.7807072e-07 -389.44863 0 963700 -389.44863 -389.44863 -4.3755127e-09 5.7635644e-09 -2.5628459e-08 6.738356e-09 -389.44863 0 963738 -389.44863 -389.44863 5.4782593e-09 5.1416539e-09 4.8617697e-09 6.4313544e-09 -389.44863 0 Loop time of 0.453276 on 1 procs for 483 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448628475 -389.448632325 -389.448632325 Force two-norm initial, final = 0.074126 1.70596e-11 Force max component initial, final = 0.0535481 7.75441e-12 Final line search alpha, max atom move = 1 7.75441e-12 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39839 | 0.39839 | 0.39839 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012791 | 0.012791 | 0.012791 | 0.0 | 2.82 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.10 Other | | 0.04151 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 963738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963738 -389.43679 -389.43679 22.102608 -17.90804 58.533172 25.682691 -389.43679 0 963800 -389.43685 -389.43685 -0.046062093 0.48581852 0.44123248 -1.0652373 -389.43685 0 963900 -389.43685 -389.43685 -0.057261303 -0.013670376 0.01669378 -0.17480731 -389.43685 0 964000 -389.43685 -389.43685 -0.012325759 0.0057433744 -0.034846283 -0.0078743686 -389.43685 0 964067 -389.43685 -389.43685 0.0053014888 0.0056882648 0.0060935082 0.0041226935 -389.43685 0 Loop time of 0.321958 on 1 procs for 329 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 = -389.436789208 -389.436846488 -389.436846488 Force two-norm initial, final = 0.0840023 1.31414e-05 Force max component initial, final = 0.0705746 7.34676e-06 Final line search alpha, max atom move = 1 7.34676e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28153 | 0.28153 | 0.28153 | 0.0 | 87.44 Neigh | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.23 Comm | 0.0093503 | 0.0093503 | 0.0093503 | 0.0 | 2.90 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.10 Other | | 0.02996 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 964067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964067 -389.40997 -389.40997 51.850267 6.301811 78.514633 70.734359 -389.40997 0 964100 -389.41026 -389.41026 -9.6675531 -12.933042 -6.9927465 -9.0768713 -389.41026 0 964200 -389.41027 -389.41027 -0.011801626 -0.035178729 -0.019537701 0.019311552 -389.41027 0 964300 -389.41027 -389.41027 -0.025137522 0.0015194561 -0.065858084 -0.011073938 -389.41027 0 964400 -389.41027 -389.41027 -0.0012223509 0.010087926 -0.0083734822 -0.0053814965 -389.41027 0 964500 -389.41027 -389.41027 9.6995535e-08 -2.8897056e-07 -2.504102e-06 3.0840592e-06 -389.41027 0 964600 -389.41027 -389.41027 6.9684467e-08 5.1610857e-08 6.4963798e-08 9.2478747e-08 -389.41027 0 964650 -389.41027 -389.41027 -2.5597572e-08 -3.3172454e-08 -1.9694266e-08 -2.3925997e-08 -389.41027 0 Loop time of 0.578568 on 1 procs for 583 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 = -389.409970478 -389.410268393 -389.410268393 Force two-norm initial, final = 0.140074 5.50717e-11 Force max component initial, final = 0.0946701 4.00044e-11 Final line search alpha, max atom move = 1 4.00044e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50005 | 0.50005 | 0.50005 | 0.0 | 86.43 Neigh | 0.0074587 | 0.0074587 | 0.0074587 | 0.0 | 1.29 Comm | 0.017135 | 0.017135 | 0.017135 | 0.0 | 2.96 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.10 Other | | 0.05325 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964650 -389.36704 -389.36704 85.187469 21.372837 101.4914 132.69817 -389.36704 0 964700 -389.36787 -389.36787 13.505423 14.845248 9.3355618 16.335459 -389.36787 0 964800 -389.36789 -389.36789 0.16251315 0.028884879 1.0599664 -0.60131179 -389.36789 0 964900 -389.36789 -389.36789 -0.0064558989 -0.006468642 -0.0067818422 -0.0061172125 -389.36789 0 965000 -389.36789 -389.36789 -0.0008634359 -0.00069163753 -0.00083039506 -0.0010682751 -389.36789 0 965100 -389.36789 -389.36789 -4.5422431e-08 3.7267114e-08 1.6817506e-08 -1.9035191e-07 -389.36789 0 965181 -389.36789 -389.36789 3.8074239e-09 -4.983226e-09 1.1555071e-09 1.5249991e-08 -389.36789 0 Loop time of 0.524162 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367044333 -389.367888148 -389.367888148 Force two-norm initial, final = 0.223704 2.18041e-11 Force max component initial, final = 0.160017 1.839e-11 Final line search alpha, max atom move = 1 1.839e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44758 | 0.44758 | 0.44758 | 0.0 | 85.39 Neigh | 0.013422 | 0.013422 | 0.013422 | 0.0 | 2.56 Comm | 0.015649 | 0.015649 | 0.015649 | 0.0 | 2.99 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.10 Other | | 0.04692 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 965181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965181 -389.30883 -389.30883 124.93082 35.160566 126.36984 213.26205 -389.30883 0 965200 -389.31051 -389.31051 -14.287815 -25.290788 -5.3913306 -12.181326 -389.31051 0 965300 -389.31066 -389.31066 1.302113 -0.3708715 0.42219602 3.8550145 -389.31066 0 965400 -389.31067 -389.31067 1.3567998 2.5293633 0.24896391 1.2920723 -389.31067 0 965500 -389.31067 -389.31067 1.0003311 3.27252 -1.0186467 0.74711992 -389.31067 0 965600 -389.31067 -389.31067 -0.091823938 -0.10088626 -0.29983549 0.12524993 -389.31067 0 965700 -389.31067 -389.31067 -0.10000073 -0.032651243 -0.08731327 -0.18003768 -389.31067 0 965800 -389.31067 -389.31067 -0.029695218 -0.024776251 -0.083735374 0.019425972 -389.31067 0 965814 -389.31067 -389.31067 -0.022025629 -0.064478554 0.026158665 -0.027756999 -389.31067 0 Loop time of 0.650878 on 1 procs for 633 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 = -389.308827257 -389.310673357 -389.310673357 Force two-norm initial, final = 0.329757 9.20492e-05 Force max component initial, final = 0.257208 7.77966e-05 Final line search alpha, max atom move = 1 7.77966e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54669 | 0.54669 | 0.54669 | 0.0 | 83.99 Neigh | 0.024994 | 0.024994 | 0.024994 | 0.0 | 3.84 Comm | 0.020098 | 0.020098 | 0.020098 | 0.0 | 3.09 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.09 Other | | 0.05836 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965814 -389.23872 -389.23872 177.43278 68.760117 151.86733 311.67088 -389.23872 0 965900 -389.24218 -389.24218 -0.87756369 -1.9883061 0.82333966 -1.4677246 -389.24218 0 966000 -389.2422 -389.2422 1.3227287 1.6147425 -0.00033812664 2.3537817 -389.2422 0 966100 -389.2422 -389.2422 0.54839766 0.15225192 0.61641694 0.87652413 -389.2422 0 966200 -389.24221 -389.24221 0.10316775 0.1033357 0.12356821 0.082599346 -389.24221 0 966300 -389.24221 -389.24221 -1.5176272e-05 -9.0387386e-05 0.00013152697 -8.6668397e-05 -389.24221 0 966400 -389.24221 -389.24221 2.731645e-06 -4.1698539e-06 1.5319323e-05 -2.9545341e-06 -389.24221 0 966500 -389.24221 -389.24221 1.3863519e-08 7.0632301e-08 -7.2734043e-08 4.36923e-08 -389.24221 0 966567 -389.24221 -389.24221 3.0842065e-09 3.2438547e-09 1.8742893e-09 4.1344754e-09 -389.24221 0 Loop time of 0.767331 on 1 procs for 753 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 = -389.2387223 -389.242205996 -389.242205996 Force two-norm initial, final = 0.459889 8.43236e-12 Force max component initial, final = 0.375989 4.9877e-12 Final line search alpha, max atom move = 1 4.9877e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65212 | 0.65212 | 0.65212 | 0.0 | 84.99 Neigh | 0.022675 | 0.022675 | 0.022675 | 0.0 | 2.96 Comm | 0.022961 | 0.022961 | 0.022961 | 0.0 | 2.99 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.10 Other | | 0.06867 | | | 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: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966567 -389.16321 -389.16321 238.50201 121.21163 174.92971 419.36468 -389.16321 0 966600 -389.16845 -389.16845 -30.682859 63.452883 -132.39161 -23.109854 -389.16845 0 966700 -389.16903 -389.16903 2.0393067 1.2610684 5.4076323 -0.55078057 -389.16903 0 966800 -389.16903 -389.16903 -0.12255854 -0.0055690935 -0.42829095 0.066184424 -389.16903 0 966900 -389.16903 -389.16903 0.44774789 0.32775217 0.5998395 0.41565201 -389.16903 0 967000 -389.16903 -389.16903 0.045375114 0.082655106 0.066665326 -0.01319509 -389.16903 0 967092 -389.16903 -389.16903 -0.0029603444 -0.0029780991 -0.0029963027 -0.0029066315 -389.16903 0 Loop time of 0.533046 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.163209423 -389.169030148 -389.169030148 Force two-norm initial, final = 0.604882 6.23598e-06 Force max component initial, final = 0.506098 3.61722e-06 Final line search alpha, max atom move = 1 3.61722e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43891 | 0.43891 | 0.43891 | 0.0 | 82.34 Neigh | 0.030995 | 0.030995 | 0.030995 | 0.0 | 5.81 Comm | 0.016669 | 0.016669 | 0.016669 | 0.0 | 3.13 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.09 Other | | 0.04588 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 75 Dangerous builds = 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 : 967092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967092 -389.09153 -389.09153 300.79348 187.16611 191.51445 523.69987 -389.09153 0 967100 -389.097 -389.097 229.37096 428.76419 380.70074 -121.35207 -389.097 0 967200 -389.10013 -389.10013 0.0098573539 -14.750131 8.853958 5.9257449 -389.10013 0 967300 -389.10016 -389.10016 -0.019545645 0.87860128 -0.49270509 -0.44453312 -389.10016 0 967400 -389.10016 -389.10016 -0.2062122 -0.41083758 -0.69384902 0.48605 -389.10016 0 967500 -389.10016 -389.10016 -0.035881172 -0.28340785 0.68636183 -0.51059749 -389.10016 0 967600 -389.10016 -389.10016 0.033801615 -0.015288966 0.30670992 -0.19001611 -389.10016 0 967700 -389.10016 -389.10016 -0.13858001 -0.092946018 -0.1800678 -0.14272619 -389.10016 0 967800 -389.10016 -389.10016 0.03851243 0.005830282 0.038209894 0.071497114 -389.10016 0 967900 -389.10016 -389.10016 0.00035227167 0.0028280634 0.026458023 -0.028229272 -389.10016 0 967939 -389.10016 -389.10016 -0.016135186 -0.019598437 -0.010738457 -0.018068662 -389.10016 0 Loop time of 0.864816 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.091534626 -389.100156639 -389.100156639 Force two-norm initial, final = 0.749074 3.54962e-05 Force max component initial, final = 0.632355 2.36856e-05 Final line search alpha, max atom move = 1 2.36856e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71798 | 0.71798 | 0.71798 | 0.0 | 83.02 Neigh | 0.043654 | 0.043654 | 0.043654 | 0.0 | 5.05 Comm | 0.02665 | 0.02665 | 0.02665 | 0.0 | 3.08 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.10 Other | | 0.07552 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 93 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 : 967939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967939 -389.03409 -389.03409 354.33177 258.17272 196.93461 607.88797 -389.03409 0 968000 -389.04464 -389.04464 -51.011562 -40.498772 -80.417249 -32.118666 -389.04464 0 968100 -389.04519 -389.04519 -0.76819814 0.51512836 -2.2651288 -0.55459395 -389.04519 0 968200 -389.04519 -389.04519 -1.8593447 -2.1015758 -2.2181908 -1.2582675 -389.04519 0 968300 -389.04519 -389.04519 -0.31705539 -0.64873769 -0.2119802 -0.090448277 -389.04519 0 968400 -389.04519 -389.04519 0.16376929 0.15664833 0.14500951 0.18965002 -389.04519 0 968500 -389.04519 -389.04519 0.0739033 0.22112232 0.015884811 -0.015297235 -389.04519 0 968600 -389.04519 -389.04519 0.11956478 0.097292753 0.077236088 0.1841655 -389.04519 0 968700 -389.04519 -389.04519 0.0076077341 -0.013645392 0.010184344 0.026284251 -389.04519 0 968731 -389.04519 -389.04519 0.03088499 0.032671116 0.026218961 0.033764892 -389.04519 0 Loop time of 0.802112 on 1 procs for 792 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 = -389.034087073 -389.045192448 -389.045192448 Force two-norm initial, final = 0.870312 6.51942e-05 Force max component initial, final = 0.734543 4.08009e-05 Final line search alpha, max atom move = 1 4.08009e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67012 | 0.67012 | 0.67012 | 0.0 | 83.54 Neigh | 0.038481 | 0.038481 | 0.038481 | 0.0 | 4.80 Comm | 0.024105 | 0.024105 | 0.024105 | 0.0 | 3.01 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.09 Other | | 0.06852 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 77 Dangerous builds = 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 : 968731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968731 -388.99902 -388.99902 386.85953 320.35667 187.70469 652.51723 -388.99902 0 968800 -389.01032 -389.01032 -223.0092 -265.00312 -267.28947 -136.73502 -389.01032 0 968900 -389.01099 -389.01099 12.173474 17.104855 11.093336 8.3222318 -389.01099 0 969000 -389.01101 -389.01101 1.4017735 0.37781455 2.0941876 1.7333185 -389.01101 0 969100 -389.01101 -389.01101 0.69426533 0.06028084 0.9722952 1.05022 -389.01101 0 969200 -389.01101 -389.01101 0.57722921 0.27518227 1.0034697 0.45303568 -389.01101 0 969300 -389.01101 -389.01101 0.023250168 0.027020966 0.022703742 0.020025797 -389.01101 0 969400 -389.01101 -389.01101 0.1660093 0.090908348 0.41337588 -0.0062563422 -389.01101 0 969500 -389.01101 -389.01101 -0.00015464957 -0.0053460329 -0.00042623342 0.0053083176 -389.01101 0 969600 -389.01101 -389.01101 -0.00023743377 0.0002454226 -0.00064573643 -0.00031198748 -389.01101 0 969700 -389.01101 -389.01101 5.0709147e-06 1.059997e-05 -1.4131079e-06 6.0258823e-06 -389.01101 0 969800 -389.01101 -389.01101 1.078123e-09 -6.3836677e-09 8.2978801e-10 8.7882488e-09 -389.01101 0 969838 -389.01101 -389.01101 -3.4301328e-09 -4.0953892e-09 7.1482203e-09 -1.334323e-08 -389.01101 0 Loop time of 1.10823 on 1 procs for 1107 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999017565 -389.011014944 -389.011014944 Force two-norm initial, final = 0.941419 2.5941e-11 Force max component initial, final = 0.789168 1.6138e-11 Final line search alpha, max atom move = 1 1.6138e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92847 | 0.92847 | 0.92847 | 0.0 | 83.78 Neigh | 0.049589 | 0.049589 | 0.049589 | 0.0 | 4.47 Comm | 0.033448 | 0.033448 | 0.033448 | 0.0 | 3.02 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.10 Other | | 0.09543 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969838 -389.01187 -389.01187 -24.247923 -7.2608117 -23.190793 -42.292163 -389.01187 0 969900 -389.0119 -389.0119 -0.26580811 -0.24762553 -0.12591677 -0.42388203 -389.0119 0 970000 -389.0119 -389.0119 0.005488379 0.0093931371 0.023877138 -0.016805138 -389.0119 0 970100 -389.0119 -389.0119 -6.8377232e-05 0.00033980484 0.0011725257 -0.0017174622 -389.0119 0 970200 -389.0119 -389.0119 -0.00055414147 -0.00057731453 -0.00055817861 -0.00052693127 -389.0119 0 970300 -389.0119 -389.0119 -1.1897251e-08 -4.2377313e-08 1.6910212e-08 -1.0224651e-08 -389.0119 0 970400 -389.0119 -389.0119 3.4577958e-09 -1.0169096e-10 3.4741009e-09 7.0009775e-09 -389.0119 0 970404 -389.0119 -389.0119 1.5370692e-09 2.3092378e-10 8.4398721e-10 3.5362965e-09 -389.0119 0 Loop time of 0.558978 on 1 procs for 566 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011867018 -389.011902849 -389.011902849 Force two-norm initial, final = 0.060188 4.67022e-12 Force max component initial, final = 0.0511979 4.28096e-12 Final line search alpha, max atom move = 1 4.28096e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48418 | 0.48418 | 0.48418 | 0.0 | 86.62 Neigh | 0.0085289 | 0.0085289 | 0.0085289 | 0.0 | 1.53 Comm | 0.015989 | 0.015989 | 0.015989 | 0.0 | 2.86 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.10 Other | | 0.04961 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 970404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970404 -388.98798 -388.98798 385.76185 355.36302 161.60293 640.31961 -388.98798 0 970500 -388.99819 -388.99819 -68.028369 -94.170444 -61.291271 -48.623391 -388.99819 0 970600 -388.99852 -388.99852 0.4284327 0.029951026 1.2478306 0.0075164867 -388.99852 0 970700 -388.99852 -388.99852 0.85064902 1.2528336 0.21609248 1.0830209 -388.99852 0 970800 -388.99852 -388.99852 1.0756162 1.1768841 1.0864286 0.96353606 -388.99852 0 970900 -388.99852 -388.99852 0.047358458 0.074031218 -0.022370078 0.090414235 -388.99852 0 971000 -388.99852 -388.99852 0.020118252 0.017444139 0.028329451 0.014581165 -388.99852 0 971064 -388.99852 -388.99852 0.0048612984 0.0055532982 0.010538873 -0.0015082759 -388.99852 0 Loop time of 0.688263 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98798304 -388.998520569 -388.998520569 Force two-norm initial, final = 0.935245 3.14221e-05 Force max component initial, final = 0.775112 1.27707e-05 Final line search alpha, max atom move = 1 1.27707e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56175 | 0.56175 | 0.56175 | 0.0 | 81.62 Neigh | 0.045724 | 0.045724 | 0.045724 | 0.0 | 6.64 Comm | 0.021627 | 0.021627 | 0.021627 | 0.0 | 3.14 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.09 Other | | 0.05846 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 100 Dangerous builds = 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 : 971064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971064 -388.99496 -388.99496 356.40121 358.06777 129.47417 581.6617 -388.99496 0 971100 -389.00179 -389.00179 32.334771 31.334622 31.384478 34.285214 -389.00179 0 971200 -389.00259 -389.00259 -6.2764226 -2.225787 -13.162427 -3.4410536 -389.00259 0 971300 -389.0026 -389.0026 0.83311641 -0.35298869 2.3149407 0.53739725 -389.0026 0 971400 -389.00261 -389.00261 0.18916334 0.22791833 0.34820356 -0.0086318759 -389.00261 0 971500 -389.00261 -389.00261 0.0036965609 0.0030790017 0.0044434239 0.0035672572 -389.00261 0 971600 -389.00261 -389.00261 2.1225292e-06 2.6825742e-05 1.6494785e-06 -2.2107633e-05 -389.00261 0 971700 -389.00261 -389.00261 6.1044353e-08 7.2023694e-07 1.1161692e-07 -6.487208e-07 -389.00261 0 971780 -389.00261 -389.00261 -2.5879929e-08 -7.49649e-08 2.6269131e-09 -5.3018007e-09 -389.00261 0 Loop time of 0.706696 on 1 procs for 716 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 = -388.994957303 -389.002605338 -389.002605338 Force two-norm initial, final = 0.863197 9.79254e-11 Force max component initial, final = 0.704743 9.08765e-11 Final line search alpha, max atom move = 1 9.08765e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57938 | 0.57938 | 0.57938 | 0.0 | 81.98 Neigh | 0.046202 | 0.046202 | 0.046202 | 0.0 | 6.54 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 3.08 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.09 Other | | 0.05852 | | | 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: 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 = 105 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971780 -389.01246 -389.01246 303.24036 327.45164 94.701301 487.56815 -389.01246 0 971800 -389.01622 -389.01622 94.094058 1.9786547 215.59673 64.706792 -389.01622 0 971900 -389.01715 -389.01715 3.4665286 3.4133898 4.4081881 2.5780078 -389.01715 0 972000 -389.01715 -389.01715 -0.082133947 0.38596126 -0.026883345 -0.60547976 -389.01715 0 972100 -389.01715 -389.01715 -0.30566375 -0.44731545 -0.32341963 -0.14625616 -389.01715 0 972200 -389.01715 -389.01715 -0.044124264 0.017511956 -0.10774846 -0.042136286 -389.01715 0 972300 -389.01715 -389.01715 -0.01667744 -0.027691424 -0.0089466781 -0.013394216 -389.01715 0 972379 -389.01715 -389.01715 0.00053967769 0.00032905422 0.00097632022 0.00031365861 -389.01715 0 Loop time of 0.640779 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012463242 -389.017150136 -389.017150136 Force two-norm initial, final = 0.736335 7.7601e-06 Force max component initial, final = 0.591188 1.94236e-06 Final line search alpha, max atom move = 1 1.94236e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53108 | 0.53108 | 0.53108 | 0.0 | 82.88 Neigh | 0.032542 | 0.032542 | 0.032542 | 0.0 | 5.08 Comm | 0.019764 | 0.019764 | 0.019764 | 0.0 | 3.08 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.10 Other | | 0.05663 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 68 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 : 972379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972379 -389.03287 -389.03287 236.34171 272.15599 61.728337 375.14082 -389.03287 0 972400 -389.03496 -389.03496 18.807577 -97.172963 128.7131 24.882591 -389.03496 0 972500 -389.03532 -389.03532 0.020600957 -0.90188834 -0.79852105 1.7622123 -389.03532 0 972600 -389.03533 -389.03533 0.47030488 0.043027224 0.42988399 0.93800344 -389.03533 0 972700 -389.03533 -389.03533 -0.073782362 0.090693624 -0.27437527 -0.037665437 -389.03533 0 972800 -389.03533 -389.03533 0.33743072 0.12470352 0.39014621 0.49744243 -389.03533 0 972900 -389.03533 -389.03533 0.0055298212 0.0066640723 0.005625631 0.0042997605 -389.03533 0 973000 -389.03533 -389.03533 3.5772278e-05 3.6447804e-05 2.6501447e-05 4.4367582e-05 -389.03533 0 973100 -389.03533 -389.03533 2.0507162e-07 -1.0030206e-06 1.3278282e-06 2.9040727e-07 -389.03533 0 973200 -389.03533 -389.03533 7.0418159e-10 -3.1453595e-10 -4.5845041e-10 2.8855311e-09 -389.03533 0 973225 -389.03533 -389.03533 -2.3364803e-09 -3.3029948e-09 -2.7025659e-09 -1.0038802e-09 -389.03533 0 Loop time of 0.808917 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.032867712 -389.035327978 -389.035327978 Force two-norm initial, final = 0.577471 8.99684e-12 Force max component initial, final = 0.455131 4.00813e-12 Final line search alpha, max atom move = 1 4.00813e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68466 | 0.68466 | 0.68466 | 0.0 | 84.64 Neigh | 0.029331 | 0.029331 | 0.029331 | 0.0 | 3.63 Comm | 0.024068 | 0.024068 | 0.024068 | 0.0 | 2.98 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.10 Other | | 0.06991 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19390 ave 19390 max 19390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19390 Ave neighs/atom = 167.155 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 : 973225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973225 -389.05064 -389.05064 163.01191 201.40362 32.300901 255.33121 -389.05064 0 973300 -389.05168 -389.05168 -3.8795855 -5.3008375 -3.6580621 -2.6798569 -389.05168 0 973400 -389.0517 -389.0517 1.2577716 1.4055579 1.2476313 1.1201256 -389.0517 0 973500 -389.0517 -389.0517 -0.0041537742 0.0026468986 0.0054590562 -0.020567277 -389.0517 0 973600 -389.0517 -389.0517 0.00023264378 -0.012659933 0.00078111611 0.012576748 -389.0517 0 973700 -389.0517 -389.0517 8.6794516e-06 -4.8850886e-05 0.00013572696 -6.0837715e-05 -389.0517 0 973800 -389.0517 -389.0517 4.3540392e-08 6.8661949e-07 -8.1176733e-07 2.5576902e-07 -389.0517 0 973888 -389.0517 -389.0517 2.1168656e-09 -1.6466386e-10 1.9604995e-09 4.5547612e-09 -389.0517 0 Loop time of 0.643826 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.05064252 -389.051697961 -389.051697961 Force two-norm initial, final = 0.403104 6.75021e-12 Force max component initial, final = 0.309902 5.52834e-12 Final line search alpha, max atom move = 1 5.52834e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54979 | 0.54979 | 0.54979 | 0.0 | 85.39 Neigh | 0.01692 | 0.01692 | 0.01692 | 0.0 | 2.63 Comm | 0.019025 | 0.019025 | 0.019025 | 0.0 | 2.95 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.10 Other | | 0.05734 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973888 -389.06217 -389.06217 91.426967 126.00991 6.917473 141.35352 -389.06217 0 973900 -389.0624 -389.0624 8.3599961 8.0630335 9.1411812 7.8757735 -389.0624 0 974000 -389.06248 -389.06248 -2.5498829 -7.2177327 9.2962439 -9.7281599 -389.06248 0 974100 -389.06248 -389.06248 0.42006423 1.17333 -0.1972178 0.28408053 -389.06248 0 974200 -389.06248 -389.06248 0.34394521 0.59562643 0.18748969 0.24871952 -389.06248 0 974295 -389.06248 -389.06248 -0.00051842038 0.0047574894 -0.0030164402 -0.0032963104 -389.06248 0 Loop time of 0.425407 on 1 procs for 407 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 = -389.062166826 -389.062480665 -389.062480665 Force two-norm initial, final = 0.233411 8.00932e-06 Force max component initial, final = 0.17161 5.77602e-06 Final line search alpha, max atom move = 1 5.77602e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35409 | 0.35409 | 0.35409 | 0.0 | 83.24 Neigh | 0.019881 | 0.019881 | 0.019881 | 0.0 | 4.67 Comm | 0.012901 | 0.012901 | 0.012901 | 0.0 | 3.03 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.09 Other | | 0.03805 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974295 -389.0655 -389.0655 23.562369 50.35696 -15.64805 35.978196 -389.0655 0 974300 -389.06551 -389.06551 45.188549 55.961602 19.222689 60.381356 -389.06551 0 974400 -389.06552 -389.06552 -0.0061895858 -0.10321939 0.15834759 -0.073696963 -389.06552 0 974500 -389.06552 -389.06552 -0.0022827777 0.0012355121 -0.0032960162 -0.0047878291 -389.06552 0 974600 -389.06552 -389.06552 0.00018647035 0.00021506869 0.00015349291 0.00019084946 -389.06552 0 974700 -389.06552 -389.06552 -7.53492e-08 -1.7697393e-06 1.5709685e-06 -2.7276725e-08 -389.06552 0 974800 -389.06552 -389.06552 -1.4237461e-08 2.2757521e-08 -4.6523181e-08 -1.8946722e-08 -389.06552 0 974851 -389.06552 -389.06552 3.5184455e-09 -8.1225271e-09 1.4119895e-08 4.5579689e-09 -389.06552 0 Loop time of 0.515549 on 1 procs for 556 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 = -389.065499132 -389.065520948 -389.065520948 Force two-norm initial, final = 0.0781541 2.08556e-11 Force max component initial, final = 0.0611443 1.71461e-11 Final line search alpha, max atom move = 1 1.71461e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45347 | 0.45347 | 0.45347 | 0.0 | 87.96 Neigh | 0.0015333 | 0.0015333 | 0.0015333 | 0.0 | 0.30 Comm | 0.014407 | 0.014407 | 0.014407 | 0.0 | 2.79 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.10 Other | | 0.04552 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974851 -389.06006 -389.06006 -42.42971 -25.197452 -37.131018 -64.960659 -389.06006 0 974900 -389.06012 -389.06012 -1.4176131 -1.4804565 -1.7048439 -1.067539 -389.06012 0 975000 -389.06012 -389.06012 0.22170254 0.27512987 0.18573226 0.20424548 -389.06012 0 975100 -389.06012 -389.06012 0.58033145 0.65108062 0.22752036 0.86239336 -389.06012 0 975200 -389.06012 -389.06012 0.18566833 0.30026842 0.13434746 0.12238912 -389.06012 0 975300 -389.06012 -389.06012 0.045435912 0.055402825 0.034556014 0.046348896 -389.06012 0 975400 -389.06012 -389.06012 2.6628217e-05 0.0003177872 0.00021541049 -0.00045331304 -389.06012 0 975500 -389.06012 -389.06012 1.5377432e-07 -1.4054985e-06 2.439894e-06 -5.7307251e-07 -389.06012 0 975600 -389.06012 -389.06012 2.2342648e-07 1.0664214e-07 3.1144219e-07 2.521951e-07 -389.06012 0 975691 -389.06012 -389.06012 -1.7238829e-09 -2.6698483e-09 2.5849017e-09 -5.0867021e-09 -389.06012 0 Loop time of 0.808144 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 = -389.060057333 -389.060122746 -389.060122746 Force two-norm initial, final = 0.0975535 8.7973e-12 Force max component initial, final = 0.0788792 6.17654e-12 Final line search alpha, max atom move = 1 6.17654e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70218 | 0.70218 | 0.70218 | 0.0 | 86.89 Neigh | 0.010418 | 0.010418 | 0.010418 | 0.0 | 1.29 Comm | 0.023128 | 0.023128 | 0.023128 | 0.0 | 2.86 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.10 Other | | 0.07147 | | | 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: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 26 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 : 975691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975691 -389.04656 -389.04656 -108.55186 -100.5143 -59.265501 -165.87577 -389.04656 0 975700 -389.04684 -389.04684 -98.135724 -150.23723 -75.579954 -68.589991 -389.04684 0 975800 -389.047 -389.047 -0.52288568 -1.3966582 -0.19176413 0.019765273 -389.047 0 975900 -389.047 -389.047 -0.7869965 0.14671915 -0.82265058 -1.6850581 -389.047 0 976000 -389.047 -389.047 -0.52043294 -0.30018587 -0.38967238 -0.87144056 -389.047 0 976100 -389.04701 -389.04701 -0.062491748 -0.085538704 -0.050882418 -0.051054121 -389.04701 0 976200 -389.04701 -389.04701 -0.005624901 -0.0041371628 -0.0063004195 -0.0064371208 -389.04701 0 976300 -389.04701 -389.04701 1.658347e-05 -3.327648e-06 3.1588172e-05 2.1489886e-05 -389.04701 0 976366 -389.04701 -389.04701 -1.6293445e-06 -2.335889e-06 -4.2969286e-07 -2.1224517e-06 -389.04701 0 Loop time of 0.674899 on 1 procs for 675 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 = -389.046559009 -389.047005576 -389.047005576 Force two-norm initial, final = 0.250524 3.87588e-09 Force max component initial, final = 0.201403 2.83581e-09 Final line search alpha, max atom move = 1 2.83581e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57429 | 0.57429 | 0.57429 | 0.0 | 85.09 Neigh | 0.020949 | 0.020949 | 0.020949 | 0.0 | 3.10 Comm | 0.020007 | 0.020007 | 0.020007 | 0.0 | 2.96 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.09 Other | | 0.05887 | | | 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: 19369 ave 19369 max 19369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19369 Ave neighs/atom = 166.974 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 : 976366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976366 -389.02713 -389.02713 -176.87008 -175.47746 -83.805924 -271.32687 -389.02713 0 976400 -389.02827 -389.02827 -9.0998025 16.310513 -7.6917163 -35.918204 -389.02827 0 976500 -389.02842 -389.02842 -0.014183842 -1.5502142 1.2352846 0.27237801 -389.02842 0 976600 -389.02842 -389.02842 0.32492373 -0.78357908 -0.13987478 1.898225 -389.02842 0 976700 -389.02842 -389.02842 0.22999096 0.20977936 0.26915347 0.21104004 -389.02842 0 976800 -389.02842 -389.02842 0.00015549822 -0.00025380154 5.8046688e-05 0.00066224951 -389.02842 0 976887 -389.02842 -389.02842 0.00043031738 0.00036114653 0.00042319533 0.00050661029 -389.02842 0 Loop time of 0.539857 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027133164 -389.028419787 -389.028419787 Force two-norm initial, final = 0.412236 9.17473e-07 Force max component initial, final = 0.329382 6.14993e-07 Final line search alpha, max atom move = 1 6.14993e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44641 | 0.44641 | 0.44641 | 0.0 | 82.69 Neigh | 0.03047 | 0.03047 | 0.03047 | 0.0 | 5.64 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 3.06 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.09 Other | | 0.04586 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19400 ave 19400 max 19400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19400 Ave neighs/atom = 167.241 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 : 976887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976887 -389.00561 -389.00561 -248.02874 -248.0999 -111.7898 -384.19652 -389.00561 0 976900 -389.00758 -389.00758 68.616959 96.897702 46.991669 61.961506 -389.00758 0 977000 -389.00842 -389.00842 18.524421 6.6507139 45.260562 3.6619877 -389.00842 0 977100 -389.00844 -389.00844 2.1904324 0.46324701 0.54849193 5.5595582 -389.00844 0 977200 -389.00845 -389.00845 2.0592033 4.1487752 -1.7872798 3.8161146 -389.00845 0 977300 -389.00846 -389.00846 -0.48880296 -0.071379766 -0.71581675 -0.67921236 -389.00846 0 977400 -389.00846 -389.00846 -0.0041041688 -0.0036106218 0.03530769 -0.044009575 -389.00846 0 977500 -389.00846 -389.00846 3.7251233e-05 -0.00045057624 0.00042495528 0.00013737466 -389.00846 0 977600 -389.00846 -389.00846 -1.6791725e-06 -1.770111e-06 -1.7136953e-06 -1.5537113e-06 -389.00846 0 977673 -389.00846 -389.00846 -3.6088249e-08 -2.960451e-08 -5.4308562e-08 -2.4351675e-08 -389.00846 0 Loop time of 0.819372 on 1 procs for 786 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 = -389.005606963 -389.008456796 -389.008456796 Force two-norm initial, final = 0.581448 9.15121e-11 Force max component initial, final = 0.466258 6.5871e-11 Final line search alpha, max atom move = 1 6.5871e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66781 | 0.66781 | 0.66781 | 0.0 | 81.50 Neigh | 0.055694 | 0.055694 | 0.055694 | 0.0 | 6.80 Comm | 0.025751 | 0.025751 | 0.025751 | 0.0 | 3.14 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.09 Other | | 0.0692 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19424 ave 19424 max 19424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19424 Ave neighs/atom = 167.448 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977673 -388.98802 -388.98802 -319.3846 -311.94321 -142.60379 -503.60681 -388.98802 0 977700 -388.99264 -388.99264 30.685898 53.165731 4.2656193 34.626344 -388.99264 0 977800 -388.99351 -388.99351 -0.58275834 -5.8116215 6.3182888 -2.2549424 -388.99351 0 977900 -388.99353 -388.99353 -1.4365654 -0.41898889 -1.7994142 -2.091293 -388.99353 0 978000 -388.99353 -388.99353 -2.1588546 -1.7813752 -1.3521341 -3.3430544 -388.99353 0 978100 -388.99354 -388.99354 0.30690992 0.90174811 0.20692627 -0.18794462 -388.99354 0 978200 -388.99354 -388.99354 0.071593744 0.020027379 -0.043399153 0.23815301 -388.99354 0 978300 -388.99354 -388.99354 0.050918946 0.05433184 0.086649843 0.011775154 -388.99354 0 978400 -388.99354 -388.99354 0.027528624 0.033606134 0.028429506 0.020550232 -388.99354 0 978500 -388.99354 -388.99354 3.9565573e-05 3.5758865e-05 4.1701798e-05 4.1236054e-05 -388.99354 0 978600 -388.99354 -388.99354 9.9612262e-10 -6.2005332e-09 2.2881017e-08 -1.3692116e-08 -388.99354 0 978700 -388.99354 -388.99354 1.9838734e-08 2.8053331e-08 2.0018957e-08 1.1443915e-08 -388.99354 0 978760 -388.99354 -388.99354 2.5264745e-09 -7.7210428e-10 8.2630184e-09 8.8509279e-11 -388.99354 0 Loop time of 1.10961 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988023447 -388.993535649 -388.993535649 Force two-norm initial, final = 0.752916 1.06623e-11 Force max component initial, final = 0.610881 1.0015e-11 Final line search alpha, max atom move = 1 1.0015e-11 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92219 | 0.92219 | 0.92219 | 0.0 | 83.11 Neigh | 0.05939 | 0.05939 | 0.05939 | 0.0 | 5.35 Comm | 0.033418 | 0.033418 | 0.033418 | 0.0 | 3.01 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.09 Other | | 0.09342 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978760 -388.98316 -388.98316 -385.96986 -358.52382 -174.60351 -624.78226 -388.98316 0 978800 -388.99122 -388.99122 174.07143 131.53633 219.82562 170.85233 -388.99122 0 978900 -388.99264 -388.99264 -4.8841615 11.682963 -22.194873 -4.1405737 -388.99264 0 979000 -388.99266 -388.99266 0.13709847 0.19633199 0.52260776 -0.30764435 -388.99266 0 979100 -388.99266 -388.99266 1.725742 3.7312144 -0.4516146 1.8976261 -388.99266 0 979200 -388.99266 -388.99266 -0.020393146 -0.058544368 -0.0017899836 -0.00084508568 -388.99266 0 979300 -388.99266 -388.99266 -0.050403749 -0.061482895 -0.079072482 -0.010655871 -388.99266 0 979400 -388.99266 -388.99266 -0.028161692 -0.039714543 -0.035539863 -0.0092306705 -388.99266 0 979500 -388.99266 -388.99266 -0.00059222575 0.00032018453 0.00040300399 -0.0024998658 -388.99266 0 979600 -388.99266 -388.99266 -2.4170646e-06 0.00010092548 5.4290488e-05 -0.00016246716 -388.99266 0 979616 -388.99266 -388.99266 1.1689505e-06 3.5129412e-06 -2.6896521e-06 2.6835623e-06 -388.99266 0 Loop time of 0.906692 on 1 procs for 856 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 = -388.983157966 -388.992659274 -388.992659274 Force two-norm initial, final = 0.916849 1.29136e-08 Force max component initial, final = 0.757339 4.25465e-09 Final line search alpha, max atom move = 1 4.25465e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74973 | 0.74973 | 0.74973 | 0.0 | 82.69 Neigh | 0.051336 | 0.051336 | 0.051336 | 0.0 | 5.66 Comm | 0.027559 | 0.027559 | 0.027559 | 0.0 | 3.04 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.09 Other | | 0.07708 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 111 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979616 -389.00199 -389.00199 -439.90899 -378.7737 -204.63521 -736.31807 -389.00199 0 979700 -389.01549 -389.01549 -50.130072 -23.371653 -56.139736 -70.878826 -389.01549 0 979800 -389.01601 -389.01601 -2.1181418 -6.1714751 -1.3709536 1.1880033 -389.01601 0 979900 -389.01601 -389.01601 -1.3688052 -3.0041442 -0.47100288 -0.63126838 -389.01601 0 980000 -389.01601 -389.01601 -0.7190641 -0.39616196 -0.68348885 -1.0775415 -389.01601 0 980100 -389.01602 -389.01602 -1.0638537 -1.333986 -0.78429264 -1.0732826 -389.01602 0 980200 -389.01602 -389.01602 -0.59020027 -0.54387216 -0.60380947 -0.62291918 -389.01602 0 980300 -389.01602 -389.01602 -0.41533201 -0.39784436 -0.51690376 -0.3312479 -389.01602 0 980400 -389.01602 -389.01602 -0.57110721 -0.68315279 -0.40330594 -0.62686291 -389.01602 0 980500 -389.01602 -389.01602 -0.16051406 -0.12107098 -0.16497231 -0.19549889 -389.01602 0 980548 -389.01602 -389.01602 0.013081647 0.018501661 0.011831509 0.0089117702 -389.01602 0 Loop time of 0.971476 on 1 procs for 932 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 = -389.001986618 -389.016016981 -389.016016981 Force two-norm initial, final = 1.05659 3.57285e-05 Force max component initial, final = 0.891687 2.23799e-05 Final line search alpha, max atom move = 1 2.23799e-05 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80384 | 0.80384 | 0.80384 | 0.0 | 82.74 Neigh | 0.055228 | 0.055228 | 0.055228 | 0.0 | 5.68 Comm | 0.029347 | 0.029347 | 0.029347 | 0.0 | 3.02 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.09 Other | | 0.08202 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 115 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980548 -389.05354 -389.05354 -466.64719 -362.71064 -224.99193 -812.23898 -389.05354 0 980600 -389.06861 -389.06861 27.09371 55.464797 3.3018228 22.514509 -389.06861 0 980700 -389.0701 -389.0701 1.1430976 1.9190924 0.72373285 0.78646736 -389.0701 0 980800 -389.0701 -389.0701 0.87353768 -0.26532973 2.3854061 0.5005367 -389.0701 0 980900 -389.07011 -389.07011 0.11058237 0.54494874 3.1622768 -3.3754784 -389.07011 0 981000 -389.07011 -389.07011 0.50453112 0.48038547 0.63570881 0.39749907 -389.07011 0 981100 -389.07011 -389.07011 -0.33674692 -0.31932891 -0.43937639 -0.25153546 -389.07011 0 981200 -389.07011 -389.07011 0.0036931068 -0.081157944 0.55405565 -0.46181838 -389.07011 0 981300 -389.07011 -389.07011 0.048808437 0.053167169 0.04062363 0.052634513 -389.07011 0 981400 -389.07011 -389.07011 0.00047760623 0.0029321366 0.0069972922 -0.0084966101 -389.07011 0 981500 -389.07011 -389.07011 0.00020973011 0.00021039503 0.00019694561 0.00022184969 -389.07011 0 981600 -389.07011 -389.07011 -2.6968759e-07 -2.9719544e-06 -3.405763e-06 5.5686546e-06 -389.07011 0 981700 -389.07011 -389.07011 -3.4502751e-09 -2.5626879e-08 7.460135e-09 7.8159181e-09 -389.07011 0 981766 -389.07011 -389.07011 5.5226325e-09 4.9829023e-09 5.9380217e-09 5.6469733e-09 -389.07011 0 Loop time of 1.22781 on 1 procs for 1218 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053536147 -389.070111188 -389.070111188 Force two-norm initial, final = 1.13851 1.49218e-11 Force max component initial, final = 0.982469 7.17347e-12 Final line search alpha, max atom move = 1 7.17347e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0489 | 1.0489 | 1.0489 | 0.0 | 85.43 Neigh | 0.034912 | 0.034912 | 0.034912 | 0.0 | 2.84 Comm | 0.035835 | 0.035835 | 0.035835 | 0.0 | 2.92 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.09 Other | | 0.1069 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 82 Dangerous builds = 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 : 981766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981766 -389.13708 -389.13708 -454.4507 -310.71153 -226.92493 -825.71564 -389.13708 0 981800 -389.14966 -389.14966 74.544915 175.75964 -11.722293 59.5974 -389.14966 0 981900 -389.15239 -389.15239 -2.2375658 -1.3432956 -0.61640185 -4.7530001 -389.15239 0 982000 -389.15241 -389.15241 -0.97852768 -1.3312738 -0.76888838 -0.83542085 -389.15241 0 982100 -389.15241 -389.15241 -0.67790934 -0.5161931 0.048534361 -1.5660693 -389.15241 0 982200 -389.15241 -389.15241 -0.39092076 -1.2168527 -0.33061689 0.3747073 -389.15241 0 982300 -389.15241 -389.15241 -0.12324647 -0.40936254 0.1367681 -0.097144982 -389.15241 0 982400 -389.15241 -389.15241 -0.59224639 -0.2659806 -0.47932554 -1.031433 -389.15241 0 982500 -389.15241 -389.15241 0.9371469 0.3891028 1.0442229 1.378115 -389.15241 0 982600 -389.15241 -389.15241 0.00035365621 -0.00092825139 0.0024402684 -0.00045104838 -389.15241 0 982700 -389.15241 -389.15241 -8.1139854e-06 8.4720441e-05 -7.5754648e-05 -3.3307749e-05 -389.15241 0 982800 -389.15241 -389.15241 1.2638241e-06 -2.1067539e-05 2.9410526e-05 -4.5515138e-06 -389.15241 0 982900 -389.15241 -389.15241 5.8809039e-09 9.7319969e-09 -2.0580795e-08 2.849151e-08 -389.15241 0 983000 -389.15241 -389.15241 3.4198202e-09 3.407983e-09 7.7321482e-09 -8.806706e-10 -389.15241 0 983031 -389.15241 -389.15241 -2.1602269e-09 -3.0593509e-09 -2.642797e-10 -3.1570501e-09 -389.15241 0 Loop time of 1.25409 on 1 procs for 1265 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137079965 -389.15241008 -389.15241008 Force two-norm initial, final = 1.13202 6.59842e-12 Force max component initial, final = 0.997537 3.81467e-12 Final line search alpha, max atom move = 1 3.81467e-12 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0598 | 1.0598 | 1.0598 | 0.0 | 84.50 Neigh | 0.050034 | 0.050034 | 0.050034 | 0.0 | 3.99 Comm | 0.036833 | 0.036833 | 0.036833 | 0.0 | 2.94 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.09 Other | | 0.106 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 105 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 : 983031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983031 -389.24055 -389.24055 -408.83226 -241.3487 -209.2943 -775.85379 -389.24055 0 983100 -389.25192 -389.25192 -22.74025 -14.199281 -30.969396 -23.052073 -389.25192 0 983200 -389.25223 -389.25223 -1.493598 -11.852261 -7.8925554 15.264022 -389.25223 0 983300 -389.25225 -389.25225 -1.0901404 -1.6779451 -0.55607939 -1.0363967 -389.25225 0 983400 -389.25225 -389.25225 0.52182997 -0.57771878 2.1606901 -0.017481389 -389.25225 0 983500 -389.25225 -389.25225 0.00021684854 0.0029784593 -0.0018199542 -0.00050795955 -389.25225 0 983600 -389.25225 -389.25225 -1.9432508e-07 1.280233e-05 -1.2520268e-05 -8.6503711e-07 -389.25225 0 983700 -389.25225 -389.25225 -1.8337316e-09 7.1937994e-09 -3.7870565e-08 2.5175571e-08 -389.25225 0 983759 -389.25225 -389.25225 -1.2258706e-08 -1.3084617e-08 -6.206335e-09 -1.7485166e-08 -389.25225 0 Loop time of 0.730466 on 1 procs for 728 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240549813 -389.252253279 -389.252253279 Force two-norm initial, final = 1.04363 3.41473e-11 Force max component initial, final = 0.936274 2.11052e-11 Final line search alpha, max atom move = 1 2.11052e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60361 | 0.60361 | 0.60361 | 0.0 | 82.63 Neigh | 0.043714 | 0.043714 | 0.043714 | 0.0 | 5.98 Comm | 0.022128 | 0.022128 | 0.022128 | 0.0 | 3.03 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.09 Other | | 0.06022 | | | 8.24 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: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 103 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983759 -389.34845 -389.34845 -346.80243 -178.08679 -178.3282 -683.99229 -389.34845 0 983800 -389.35542 -389.35542 23.324013 -42.900999 84.256641 28.616399 -389.35542 0 983900 -389.35631 -389.35631 -0.64653441 5.1395594 -4.4913048 -2.5878578 -389.35631 0 984000 -389.35631 -389.35631 -0.32047549 -0.30279071 0.14973171 -0.80836747 -389.35631 0 984100 -389.35631 -389.35631 -0.011320821 -0.045739201 0.053803474 -0.042026737 -389.35631 0 984165 -389.35631 -389.35631 -0.0020115634 -0.0027601818 0.02657546 -0.029849968 -389.35631 0 Loop time of 0.429456 on 1 procs for 406 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348450233 -389.356312977 -389.356312977 Force two-norm initial, final = 0.906638 4.84121e-05 Force max component initial, final = 0.824708 3.59994e-05 Final line search alpha, max atom move = 1 3.59994e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34973 | 0.34973 | 0.34973 | 0.0 | 81.44 Neigh | 0.030335 | 0.030335 | 0.030335 | 0.0 | 7.06 Comm | 0.013299 | 0.013299 | 0.013299 | 0.0 | 3.10 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.10 Other | | 0.03558 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984165 -389.44803 -389.44803 -283.20598 -135.69297 -141.09556 -572.8294 -389.44803 0 984200 -389.45224 -389.45224 -58.364527 -81.707771 -87.901212 -5.4845984 -389.45224 0 984300 -389.45271 -389.45271 11.639681 4.5357851 4.6261927 25.757064 -389.45271 0 984400 -389.45276 -389.45276 4.9638626 1.8110247 10.865744 2.214819 -389.45276 0 984500 -389.45279 -389.45279 4.1218391 -0.30334609 3.4028364 9.266027 -389.45279 0 984600 -389.45284 -389.45284 -0.22784686 -0.20344738 -0.44738317 -0.03271004 -389.45284 0 984700 -389.45284 -389.45284 -0.35704017 -0.31510327 -0.43439257 -0.32162468 -389.45284 0 984800 -389.45284 -389.45284 -7.7721333e-05 -0.00018722337 0.00023612922 -0.00028206985 -389.45284 0 984853 -389.45284 -389.45284 3.7177733e-05 -1.4195828e-05 3.1413982e-05 9.4315045e-05 -389.45284 0 Loop time of 0.811614 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 = -389.448032771 -389.452842438 -389.452842438 Force two-norm initial, final = 0.751929 1.94925e-07 Force max component initial, final = 0.690236 1.1367e-07 Final line search alpha, max atom move = 1 1.1367e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61337 | 0.61337 | 0.61337 | 0.0 | 75.57 Neigh | 0.10581 | 0.10581 | 0.10581 | 0.0 | 13.04 Comm | 0.027577 | 0.027577 | 0.027577 | 0.0 | 3.40 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.09 Other | | 0.064 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 234 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984853 -389.53075 -389.53075 -225.43174 -117.82103 -102.56749 -455.90671 -389.53075 0 984900 -389.5332 -389.5332 -44.405698 -21.437462 -18.627132 -93.1525 -389.5332 0 985000 -389.53341 -389.53341 -0.75859916 0.85474654 -0.39831635 -2.7322277 -389.53341 0 985100 -389.53342 -389.53342 -1.2048543 -1.6971928 -1.7653778 -0.1519924 -389.53342 0 985200 -389.53342 -389.53342 -0.41406303 -0.10089566 -0.53706703 -0.60422641 -389.53342 0 985300 -389.53342 -389.53342 -0.051043692 -0.061352138 0.017402521 -0.10918146 -389.53342 0 985400 -389.53342 -389.53342 0.00027631979 4.603461e-05 6.5788087e-05 0.00071713669 -389.53342 0 985482 -389.53342 -389.53342 -0.00039100296 -0.00037374346 -0.00039161224 -0.00040765316 -389.53342 0 Loop time of 0.685893 on 1 procs for 629 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 = -389.530745231 -389.533418661 -389.533418661 Force two-norm initial, final = 0.59701 8.30421e-07 Force max component initial, final = 0.549095 4.91063e-07 Final line search alpha, max atom move = 1 4.91063e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53651 | 0.53651 | 0.53651 | 0.0 | 78.22 Neigh | 0.072179 | 0.072179 | 0.072179 | 0.0 | 10.52 Comm | 0.022121 | 0.022121 | 0.022121 | 0.0 | 3.23 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.09 Other | | 0.05436 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 146 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985482 -389.59168 -389.59168 -166.93423 -106.12371 -64.417405 -330.26159 -389.59168 0 985500 -389.59267 -389.59267 13.037271 8.0190683 6.6141763 24.478569 -389.59267 0 985600 -389.59293 -389.59293 -1.4790585 -5.4374161 1.2506927 -0.25045192 -389.59293 0 985700 -389.59294 -389.59294 1.2508386 1.3766477 1.3031413 1.0727267 -389.59294 0 985800 -389.59294 -389.59294 0.17685437 0.26666915 -0.15115747 0.41505143 -389.59294 0 985900 -389.59294 -389.59294 -0.013190409 -0.046545559 -0.0040536321 0.011027965 -389.59294 0 985943 -389.59294 -389.59294 0.0014778698 0.020187736 -0.0031075233 -0.012646603 -389.59294 0 Loop time of 0.496073 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.591680144 -389.592935466 -389.592935466 Force two-norm initial, final = 0.435727 3.07961e-05 Force max component initial, final = 0.397635 2.42992e-05 Final line search alpha, max atom move = 1 2.42992e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39858 | 0.39858 | 0.39858 | 0.0 | 80.35 Neigh | 0.040987 | 0.040987 | 0.040987 | 0.0 | 8.26 Comm | 0.015406 | 0.015406 | 0.015406 | 0.0 | 3.11 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.09 Other | | 0.04055 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 96 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 : 985943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985943 -389.62865 -389.62865 -102.8821 -80.310399 -28.136685 -200.19922 -389.62865 0 986000 -389.62905 -389.62905 -29.855139 -31.345829 -25.577408 -32.642181 -389.62905 0 986100 -389.62907 -389.62907 0.55780805 0.40508536 0.62203716 0.64630162 -389.62907 0 986200 -389.62907 -389.62907 -0.23703794 0.11594515 -0.36315637 -0.46390261 -389.62907 0 986300 -389.62907 -389.62907 -0.015793802 -0.017572566 -0.040814393 0.011005555 -389.62907 0 986400 -389.62907 -389.62907 0.002838265 0.0091176351 0.0054193499 -0.00602219 -389.62907 0 986500 -389.62907 -389.62907 -9.7870297e-05 -4.4013836e-05 -0.003960156 0.0037105589 -389.62907 0 986574 -389.62907 -389.62907 0.00050009551 0.00065732615 0.00081688239 2.6077997e-05 -389.62907 0 Loop time of 0.624429 on 1 procs for 631 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 = -389.628649643 -389.629072019 -389.629072019 Force two-norm initial, final = 0.267811 1.26445e-06 Force max component initial, final = 0.240984 9.83102e-07 Final line search alpha, max atom move = 1 9.83102e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54095 | 0.54095 | 0.54095 | 0.0 | 86.63 Neigh | 0.010365 | 0.010365 | 0.010365 | 0.0 | 1.66 Comm | 0.017714 | 0.017714 | 0.017714 | 0.0 | 2.84 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.10 Other | | 0.05464 | | | 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: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 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 : 986574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986574 -389.64202 -389.64202 -38.681049 -45.549562 4.0850956 -74.578682 -389.64202 0 986600 -389.64206 -389.64206 4.8600473 3.3751011 6.0256593 5.1793814 -389.64206 0 986700 -389.64207 -389.64207 0.026918618 0.040939852 -0.0046317797 0.044447781 -389.64207 0 986800 -389.64207 -389.64207 0.0024523453 0.0075468673 0.0049507451 -0.0051405766 -389.64207 0 986900 -389.64207 -389.64207 0.0043967233 0.0047304681 0.030208202 -0.0217485 -389.64207 0 987000 -389.64207 -389.64207 -4.5964359e-05 -0.00073272882 -0.00016022593 0.00075506167 -389.64207 0 987011 -389.64207 -389.64207 0.00030642939 0.00029199388 0.00030592557 0.00032136871 -389.64207 0 Loop time of 0.404221 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.642017216 -389.642071766 -389.642071766 Force two-norm initial, final = 0.107089 6.87724e-07 Force max component initial, final = 0.08976 3.86796e-07 Final line search alpha, max atom move = 1 3.86796e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35262 | 0.35262 | 0.35262 | 0.0 | 87.23 Neigh | 0.0046122 | 0.0046122 | 0.0046122 | 0.0 | 1.14 Comm | 0.011562 | 0.011562 | 0.011562 | 0.0 | 2.86 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.10 Other | | 0.03492 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 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 : 987011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987011 -389.63437 -389.63437 21.101246 -8.1713796 30.60207 40.873048 -389.63437 0 987100 -389.63439 -389.63439 0.34702759 0.25475645 0.61711731 0.16920902 -389.63439 0 987200 -389.63439 -389.63439 0.067006298 0.09763652 0.023004269 0.080378104 -389.63439 0 987300 -389.63439 -389.63439 0.20019791 0.31100787 0.16511608 0.12446977 -389.63439 0 987400 -389.63439 -389.63439 -0.0011118108 -0.0055726621 0.0055653799 -0.00332815 -389.63439 0 987500 -389.63439 -389.63439 -1.479814e-06 5.6503555e-06 -3.6166174e-06 -6.4731801e-06 -389.63439 0 987600 -389.63439 -389.63439 -5.9483363e-07 -1.0069189e-06 4.7609956e-06 -5.5385775e-06 -389.63439 0 987700 -389.63439 -389.63439 -2.7735136e-10 4.0308961e-08 3.9671157e-09 -4.5108131e-08 -389.63439 0 987714 -389.63439 -389.63439 -1.6460962e-10 -7.8429069e-10 1.973908e-09 -1.6834461e-09 -389.63439 0 Loop time of 0.674009 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 = -389.634371341 -389.634389505 -389.634389505 Force two-norm initial, final = 0.0633127 1.53225e-11 Force max component initial, final = 0.0491908 3.48143e-12 Final line search alpha, max atom move = 1 3.48143e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59064 | 0.59064 | 0.59064 | 0.0 | 87.63 Neigh | 0.0032496 | 0.0032496 | 0.0032496 | 0.0 | 0.48 Comm | 0.019024 | 0.019024 | 0.019024 | 0.0 | 2.82 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.10 Other | | 0.06029 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 987714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987714 -389.60995 -389.60995 73.539664 27.701837 50.321551 142.5956 -389.60995 0 987800 -389.61014 -389.61014 -0.088600587 -0.4424004 0.33476417 -0.15816553 -389.61014 0 987900 -389.61015 -389.61015 0.74376321 0.6697451 0.79696243 0.76458209 -389.61015 0 988000 -389.61015 -389.61015 0.0040363955 0.0019719729 0.0094993448 0.00063786875 -389.61015 0 988100 -389.61015 -389.61015 0.00035523815 0.00010288475 0.0019824983 -0.0010196686 -389.61015 0 988200 -389.61015 -389.61015 3.5211942e-05 1.9153572e-05 8.4163241e-05 2.3190132e-06 -389.61015 0 988300 -389.61015 -389.61015 7.6707284e-06 7.1575238e-06 7.9182816e-06 7.93638e-06 -389.61015 0 988400 -389.61015 -389.61015 -1.9516218e-07 -1.6867287e-07 -2.3838595e-07 -1.7842771e-07 -389.61015 0 988409 -389.61015 -389.61015 -1.2837541e-08 -2.8701363e-08 1.4347722e-09 -1.1246033e-08 -389.61015 0 Loop time of 0.704566 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.609954195 -389.610148073 -389.610148073 Force two-norm initial, final = 0.188606 9.26587e-11 Force max component initial, final = 0.171619 3.45475e-11 Final line search alpha, max atom move = 1 3.45475e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59515 | 0.59515 | 0.59515 | 0.0 | 84.47 Neigh | 0.026932 | 0.026932 | 0.026932 | 0.0 | 3.82 Comm | 0.02094 | 0.02094 | 0.02094 | 0.0 | 2.97 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.09 Other | | 0.06073 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988409 -389.57403 -389.57403 116.34541 58.861808 62.519058 227.65537 -389.57403 0 988500 -389.5745 -389.5745 -10.27119 -10.712008 -9.2392363 -10.862326 -389.5745 0 988600 -389.57451 -389.57451 -0.07100263 -0.028184668 -0.073703756 -0.11111947 -389.57451 0 988700 -389.57451 -389.57451 -0.16494821 -0.15846774 -0.18850686 -0.14787002 -389.57451 0 988800 -389.57451 -389.57451 -0.94287553 -0.95028289 -0.75630802 -1.1220357 -389.57451 0 988900 -389.57451 -389.57451 -0.014919848 -0.01260195 -0.012686083 -0.019471512 -389.57451 0 989000 -389.57451 -389.57451 -0.0060745058 -0.0028129685 -0.017092064 0.0016815149 -389.57451 0 989100 -389.57451 -389.57451 0.00060949845 -0.00015062464 0.00088480801 0.001094312 -389.57451 0 989200 -389.57451 -389.57451 1.7712663e-06 -3.9071499e-06 9.3222936e-07 8.2887195e-06 -389.57451 0 989300 -389.57451 -389.57451 -1.0099406e-08 -1.2932558e-09 7.2753421e-09 -3.6280303e-08 -389.57451 0 989332 -389.57451 -389.57451 5.6472723e-09 4.6654741e-09 2.723104e-09 9.5532389e-09 -389.57451 0 Loop time of 0.863243 on 1 procs for 923 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 = -389.574027092 -389.574505768 -389.574505768 Force two-norm initial, final = 0.297967 1.89343e-11 Force max component initial, final = 0.274017 1.14979e-11 Final line search alpha, max atom move = 1 1.14979e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74108 | 0.74108 | 0.74108 | 0.0 | 85.85 Neigh | 0.021816 | 0.021816 | 0.021816 | 0.0 | 2.53 Comm | 0.025101 | 0.025101 | 0.025101 | 0.0 | 2.91 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.10 Other | | 0.07424 | | | 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: 19518 ave 19518 max 19518 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 = 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 : 989332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989332 -389.5322 -389.5322 147.13913 81.912802 66.695748 292.80884 -389.5322 0 989400 -389.53295 -389.53295 5.1951762 6.7820899 4.7296702 4.0737684 -389.53295 0 989500 -389.53298 -389.53298 -0.15219777 -0.002712672 0.92827055 -1.3821512 -389.53298 0 989600 -389.53298 -389.53298 0.057981714 0.019092474 0.14735213 0.0075005332 -389.53298 0 989700 -389.53298 -389.53298 -0.00074391719 -0.096276172 0.055485657 0.038558764 -389.53298 0 989800 -389.53298 -389.53298 -5.6115807e-05 0.0088532665 -0.0009541947 -0.0080674192 -389.53298 0 989900 -389.53298 -389.53298 -0.0003149078 -0.00033019503 -0.00029151518 -0.00032301318 -389.53298 0 990000 -389.53298 -389.53298 1.560082e-06 9.5378056e-07 1.9797078e-06 1.7467578e-06 -389.53298 0 Loop time of 0.681867 on 1 procs for 668 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.532201095 -389.53297663 -389.53297663 Force two-norm initial, final = 0.380544 3.41595e-09 Force max component initial, final = 0.352495 2.38401e-09 Final line search alpha, max atom move = 1 2.38401e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57408 | 0.57408 | 0.57408 | 0.0 | 84.19 Neigh | 0.02699 | 0.02699 | 0.02699 | 0.0 | 3.96 Comm | 0.020453 | 0.020453 | 0.020453 | 0.0 | 3.00 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.10 Other | | 0.05956 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 990000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990000 -389.48975 -389.48975 163.37427 93.021086 62.904705 334.19703 -389.48975 0 990100 -389.49072 -389.49072 -7.3587214 -6.6210319 -13.197241 -2.2578916 -389.49072 0 990200 -389.49073 -389.49073 3.560912 1.7847675 5.9137597 2.9842088 -389.49073 0 990300 -389.49073 -389.49073 -0.57545128 -0.54321508 -0.35450653 -0.82863224 -389.49073 0 990400 -389.49073 -389.49073 0.3942221 0.34616357 0.46655913 0.3699436 -389.49073 0 990500 -389.49073 -389.49073 0.0027676318 0.006907448 0.00173216 -0.00033671247 -389.49073 0 990600 -389.49073 -389.49073 0.00039837306 0.0005112053 -0.00010842336 0.00079233724 -389.49073 0 990700 -389.49073 -389.49073 4.341627e-08 1.4197388e-06 -6.0513672e-07 -6.8435324e-07 -389.49073 0 990790 -389.49073 -389.49073 -1.9983101e-08 -2.2234394e-08 -1.7021556e-08 -2.0693354e-08 -389.49073 0 Loop time of 0.78842 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.489746081 -389.490733901 -389.490733901 Force two-norm initial, final = 0.430301 4.26605e-11 Force max component initial, final = 0.402404 2.67781e-11 Final line search alpha, max atom move = 1 2.67781e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66636 | 0.66636 | 0.66636 | 0.0 | 84.52 Neigh | 0.030185 | 0.030185 | 0.030185 | 0.0 | 3.83 Comm | 0.023382 | 0.023382 | 0.023382 | 0.0 | 2.97 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.10 Other | | 0.06756 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 990790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990790 -389.45097 -389.45097 164.73051 90.64424 53.763797 349.7835 -389.45097 0 990800 -389.45164 -389.45164 -36.362472 -77.752043 3.9037859 -35.239158 -389.45164 0 990900 -389.45201 -389.45201 -0.93873759 -1.5553794 -0.16148197 -1.0993514 -389.45201 0 991000 -389.45202 -389.45202 -1.2478612 0.53461886 -1.9182865 -2.3599161 -389.45202 0 991100 -389.45202 -389.45202 -0.089231431 -0.075889692 -0.092839785 -0.098964815 -389.45202 0 991200 -389.45202 -389.45202 -0.003887656 -0.014415792 -0.022162406 0.02491523 -389.45202 0 991300 -389.45202 -389.45202 -0.0042058105 -0.0059844897 -0.0020250633 -0.0046078786 -389.45202 0 991400 -389.45202 -389.45202 -1.5491987e-06 1.9746941e-06 2.1863762e-05 -2.8486052e-05 -389.45202 0 991500 -389.45202 -389.45202 4.5037767e-08 9.6569147e-08 1.066704e-08 2.7877114e-08 -389.45202 0 991600 -389.45202 -389.45202 5.6832261e-08 6.8043445e-08 1.203189e-07 -1.7865563e-08 -389.45202 0 991625 -389.45202 -389.45202 5.3814406e-10 1.7770569e-08 -1.0930324e-08 -5.2258123e-09 -389.45202 0 Loop time of 0.838319 on 1 procs for 835 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450974841 -389.452020015 -389.452020015 Force two-norm initial, final = 0.445122 2.66911e-11 Force max component initial, final = 0.421273 2.14074e-11 Final line search alpha, max atom move = 1 2.14074e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70947 | 0.70947 | 0.70947 | 0.0 | 84.63 Neigh | 0.03036 | 0.03036 | 0.03036 | 0.0 | 3.62 Comm | 0.024786 | 0.024786 | 0.024786 | 0.0 | 2.96 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.11 Other | | 0.07265 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 991625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991625 -389.41891 -389.41891 154.47819 77.015412 43.746653 342.67249 -389.41891 0 991700 -389.41981 -389.41981 11.055193 10.79341 11.982895 10.389275 -389.41981 0 991800 -389.41985 -389.41985 0.4128787 0.42508904 0.3274152 0.48613186 -389.41985 0 991900 -389.41985 -389.41985 0.59791214 0.81753385 0.4950666 0.48113597 -389.41985 0 992000 -389.41985 -389.41985 0.082455372 0.095843172 0.099256193 0.05226675 -389.41985 0 992100 -389.41985 -389.41985 0.0031795322 0.0025221777 0.0028998419 0.0041165769 -389.41985 0 992200 -389.41985 -389.41985 1.1758585e-05 -6.9608439e-05 1.4346254e-05 9.053794e-05 -389.41985 0 992300 -389.41985 -389.41985 1.0997795e-06 8.8296384e-07 4.6555498e-07 1.9508197e-06 -389.41985 0 992400 -389.41985 -389.41985 3.1227248e-09 2.3015003e-09 4.3971382e-09 2.6695359e-09 -389.41985 0 992445 -389.41985 -389.41985 -1.63571e-09 2.5149135e-09 -6.165947e-09 -1.2560967e-09 -389.41985 0 Loop time of 0.806617 on 1 procs for 820 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 = -389.418908538 -389.419853991 -389.419853991 Force two-norm initial, final = 0.430431 1.03244e-11 Force max component initial, final = 0.412814 7.43127e-12 Final line search alpha, max atom move = 1 7.43127e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68834 | 0.68834 | 0.68834 | 0.0 | 85.34 Neigh | 0.02425 | 0.02425 | 0.02425 | 0.0 | 3.01 Comm | 0.023787 | 0.023787 | 0.023787 | 0.0 | 2.95 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.10 Other | | 0.06929 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 992445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992445 -389.39533 -389.39533 136.95681 56.455315 36.335608 318.0795 -389.39533 0 992500 -389.39602 -389.39602 2.3603831 0.21731365 8.8389603 -1.9751246 -389.39602 0 992600 -389.39606 -389.39606 1.2578932 -0.21400735 0.79708211 3.1906048 -389.39606 0 992700 -389.39606 -389.39606 1.9264839 3.1736141 2.9286764 -0.32283892 -389.39606 0 992800 -389.39607 -389.39607 0.03049846 -0.10426645 0.19231687 0.003444962 -389.39607 0 992900 -389.39607 -389.39607 0.40507634 0.69332905 0.48750863 0.034391333 -389.39607 0 993000 -389.39607 -389.39607 0.52402291 0.15503582 0.61886861 0.79816429 -389.39607 0 993100 -389.39607 -389.39607 0.12038983 0.24467367 0.19250451 -0.076008674 -389.39607 0 993196 -389.39607 -389.39607 -0.066494061 -0.053198908 -0.096056779 -0.050226495 -389.39607 0 Loop time of 0.736806 on 1 procs for 751 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 = -389.395325424 -389.396067255 -389.396067255 Force two-norm initial, final = 0.394519 0.00014703 Force max component initial, final = 0.383282 0.000115793 Final line search alpha, max atom move = 1 0.000115793 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62259 | 0.62259 | 0.62259 | 0.0 | 84.50 Neigh | 0.028963 | 0.028963 | 0.028963 | 0.0 | 3.93 Comm | 0.021927 | 0.021927 | 0.021927 | 0.0 | 2.98 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.09 Other | | 0.0625 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 993196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993196 -389.38094 -389.38094 113.71993 30.605244 31.577321 278.97722 -389.38094 0 993200 -389.38102 -389.38102 -53.463403 -159.35356 -72.929541 71.892897 -389.38102 0 993300 -389.38143 -389.38143 -0.16822279 -1.1067812 4.9793885 -4.3772757 -389.38143 0 993400 -389.38144 -389.38144 1.102967 0.59020711 1.3156143 1.4030795 -389.38144 0 993500 -389.38144 -389.38144 -0.01042009 0.030882096 -0.0028493192 -0.059293047 -389.38144 0 993600 -389.38144 -389.38144 -6.5717541e-05 -5.1480154e-05 -7.8305931e-05 -6.7366537e-05 -389.38144 0 993700 -389.38144 -389.38144 -3.8999386e-09 -2.0065323e-08 4.3254771e-08 -3.4889264e-08 -389.38144 0 993800 -389.38144 -389.38144 -5.3152138e-09 -8.9380674e-09 8.1914719e-10 -7.8267212e-09 -389.38144 0 993900 -389.38144 -389.38144 -2.0206564e-08 -1.4133798e-08 -1.9127615e-08 -2.7358278e-08 -389.38144 0 994000 -389.38144 -389.38144 1.5639222e-09 4.6608807e-09 -1.5939856e-09 1.6248716e-09 -389.38144 0 994070 -389.38144 -389.38144 1.5661116e-09 2.5261971e-09 6.9503047e-10 1.4771071e-09 -389.38144 0 Loop time of 0.85502 on 1 procs for 874 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 = -389.380938458 -389.381440454 -389.381440454 Force two-norm initial, final = 0.342108 3.82315e-12 Force max component initial, final = 0.336241 3.04538e-12 Final line search alpha, max atom move = 1 3.04538e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72983 | 0.72983 | 0.72983 | 0.0 | 85.36 Neigh | 0.023767 | 0.023767 | 0.023767 | 0.0 | 2.78 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 2.96 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.10 Other | | 0.07509 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 994070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994070 -389.37558 -389.37558 86.675481 1.80759 28.771761 229.44709 -389.37558 0 994100 -389.37582 -389.37582 1.7339271 -1.4828913 1.6047489 5.0799237 -389.37582 0 994200 -389.37588 -389.37588 -1.1280497 -0.89906442 0.23662526 -2.72171 -389.37588 0 994300 -389.37588 -389.37588 -0.91716309 -1.2887938 -0.52080675 -0.94188876 -389.37588 0 994400 -389.37588 -389.37588 0.21192146 0.2890186 -0.11619061 0.4629364 -389.37588 0 994500 -389.37588 -389.37588 -0.0024373467 0.014325534 -0.0089854658 -0.012652109 -389.37588 0 994600 -389.37588 -389.37588 0.01001499 0.011017206 0.0099514916 0.0090762728 -389.37588 0 994700 -389.37588 -389.37588 1.0542219e-06 -2.7019182e-06 2.0083622e-06 3.8562218e-06 -389.37588 0 994800 -389.37588 -389.37588 -1.1856964e-06 -2.8124133e-06 -1.6839998e-06 9.3932386e-07 -389.37588 0 994889 -389.37588 -389.37588 -4.7339169e-09 -7.6443971e-09 1.000315e-08 -1.6560503e-08 -389.37588 0 Loop time of 0.826396 on 1 procs for 819 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 = -389.375580356 -389.375877436 -389.375877436 Force two-norm initial, final = 0.280008 4.29383e-11 Force max component initial, final = 0.276596 1.99608e-11 Final line search alpha, max atom move = 1 1.99608e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69475 | 0.69475 | 0.69475 | 0.0 | 84.07 Neigh | 0.033467 | 0.033467 | 0.033467 | 0.0 | 4.05 Comm | 0.024927 | 0.024927 | 0.024927 | 0.0 | 3.02 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.11 Other | | 0.0722 | | | 8.74 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: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994889 -389.37841 -389.37841 57.927239 -27.225207 26.498286 174.50864 -389.37841 0 994900 -389.3785 -389.3785 -43.14036 -34.863058 -39.642788 -54.915234 -389.3785 0 995000 -389.37858 -389.37858 -0.20022216 -2.0563606 1.0392545 0.41643961 -389.37858 0 995100 -389.37858 -389.37858 0.05737593 0.14130367 -0.45127669 0.48210081 -389.37858 0 995200 -389.37858 -389.37858 0.00075662364 0.0013589026 -0.00063716851 0.0015481368 -389.37858 0 995300 -389.37858 -389.37858 -6.4095464e-05 -6.6170663e-05 -6.3134478e-05 -6.2981252e-05 -389.37858 0 995400 -389.37858 -389.37858 2.1610843e-10 -8.8776808e-10 -2.5820557e-09 4.1181491e-09 -389.37858 0 995500 -389.37858 -389.37858 3.8059665e-09 3.3976591e-09 -2.5035119e-10 8.2705916e-09 -389.37858 0 995525 -389.37858 -389.37858 -3.4692401e-09 -4.152823e-09 -3.5037902e-09 -2.751107e-09 -389.37858 0 Loop time of 0.610484 on 1 procs for 636 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 = -389.378406213 -389.378578029 -389.378578029 Force two-norm initial, final = 0.217154 7.98082e-12 Force max component initial, final = 0.210399 5.00785e-12 Final line search alpha, max atom move = 1 5.00785e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51983 | 0.51983 | 0.51983 | 0.0 | 85.15 Neigh | 0.018691 | 0.018691 | 0.018691 | 0.0 | 3.06 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 2.96 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.09 Other | | 0.05322 | | | 8.72 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 = 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 : 995525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995525 -389.388 -389.388 29.899861 -53.337103 23.829108 119.20758 -389.388 0 995600 -389.38812 -389.38812 -3.9622724 -3.0515184 -7.3073298 -1.5279688 -389.38812 0 995700 -389.38813 -389.38813 -0.79072249 -0.00075395526 -1.1925797 -1.1788338 -389.38813 0 995800 -389.38813 -389.38813 -0.38811522 -0.6591823 -0.48358026 -0.021583097 -389.38813 0 995900 -389.38813 -389.38813 0.064767827 0.11781898 0.15369508 -0.077210573 -389.38813 0 996000 -389.38813 -389.38813 0.11396027 0.18857676 0.11987044 0.033433601 -389.38813 0 996100 -389.38813 -389.38813 -0.015036538 -0.041757915 -0.0091374074 0.0057857078 -389.38813 0 996200 -389.38813 -389.38813 -0.0036556448 -0.010059625 0.043639236 -0.044546545 -389.38813 0 996300 -389.38813 -389.38813 -8.9508497e-05 0.0027308035 -0.0014978361 -0.0015014929 -389.38813 0 996400 -389.38813 -389.38813 -8.3950824e-07 -6.4918763e-07 -6.3664925e-07 -1.2326878e-06 -389.38813 0 996500 -389.38813 -389.38813 -1.3330411e-09 5.1539199e-09 2.3472268e-09 -1.150027e-08 -389.38813 0 996557 -389.38813 -389.38813 -4.7635638e-09 -2.398332e-09 -4.6126607e-09 -7.2796986e-09 -389.38813 0 Loop time of 0.985027 on 1 procs for 1032 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38800382 -389.388130053 -389.388130053 Force two-norm initial, final = 0.163907 1.35756e-11 Force max component initial, final = 0.143738 8.77675e-12 Final line search alpha, max atom move = 1 8.77675e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85366 | 0.85366 | 0.85366 | 0.0 | 86.66 Neigh | 0.013064 | 0.013064 | 0.013064 | 0.0 | 1.33 Comm | 0.028473 | 0.028473 | 0.028473 | 0.0 | 2.89 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.11 Other | | 0.08859 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 996557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996557 -389.40237 -389.40237 5.7895559 -72.543836 21.634495 68.278008 -389.40237 0 996600 -389.4025 -389.4025 1.0530973 0.84141755 1.6240177 0.69385652 -389.4025 0 996700 -389.4025 -389.4025 -0.045411225 -0.049844344 -0.054464398 -0.031924932 -389.4025 0 996800 -389.4025 -389.4025 0.0041403608 0.00010135618 0.0049866547 0.0073330715 -389.4025 0 996900 -389.4025 -389.4025 -2.7184962e-06 4.615718e-05 5.0281499e-06 -5.9340819e-05 -389.4025 0 997000 -389.4025 -389.4025 -7.8025722e-08 -1.1643682e-07 -6.8547003e-08 -4.9093347e-08 -389.4025 0 997025 -389.4025 -389.4025 2.7931207e-09 1.5693428e-10 -5.1784514e-10 8.7402728e-09 -389.4025 0 Loop time of 0.439446 on 1 procs for 468 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 = -389.402373277 -389.402499045 -389.402499045 Force two-norm initial, final = 0.129549 1.54051e-11 Force max component initial, final = 0.0874757 1.05383e-11 Final line search alpha, max atom move = 1 1.05383e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38241 | 0.38241 | 0.38241 | 0.0 | 87.02 Neigh | 0.0051236 | 0.0051236 | 0.0051236 | 0.0 | 1.17 Comm | 0.012567 | 0.012567 | 0.012567 | 0.0 | 2.86 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.10 Other | | 0.03882 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 997025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997025 -389.41884 -389.41884 -11.976033 -82.700612 21.164511 25.608002 -389.41884 0 997100 -389.41896 -389.41896 0.0053638615 -0.047212556 0.01431507 0.04898907 -389.41896 0 997200 -389.41896 -389.41896 6.81394e-05 0.00018275926 0.000479878 -0.00045821906 -389.41896 0 997300 -389.41896 -389.41896 3.0174735e-05 2.249496e-05 3.1975132e-05 3.6054115e-05 -389.41896 0 997400 -389.41896 -389.41896 -1.0104756e-06 6.7183068e-07 6.6835089e-07 -4.3716084e-06 -389.41896 0 997403 -389.41896 -389.41896 -6.3199794e-08 3.8466041e-06 -3.9539544e-06 -8.2249002e-08 -389.41896 0 Loop time of 0.343998 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418838169 -389.418964538 -389.418964538 Force two-norm initial, final = 0.115231 7.20238e-09 Force max component initial, final = 0.0997236 4.76744e-09 Final line search alpha, max atom move = 1 4.76744e-09 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30055 | 0.30055 | 0.30055 | 0.0 | 87.37 Neigh | 0.0030491 | 0.0030491 | 0.0030491 | 0.0 | 0.89 Comm | 0.0097945 | 0.0097945 | 0.0097945 | 0.0 | 2.85 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.11 Other | | 0.03016 | | | 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: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997403 -389.43404 -389.43404 -20.497002 -81.6707 24.205653 -4.0259588 -389.43404 0 997500 -389.43414 -389.43414 0.61725148 1.4909274 -0.043931952 0.40475898 -389.43414 0 997600 -389.43414 -389.43414 0.095724887 -0.034227532 0.23806748 0.083334714 -389.43414 0 997700 -389.43414 -389.43414 0.039903999 0.060357909 -0.030206831 0.08956092 -389.43414 0 997727 -389.43414 -389.43414 -0.021922801 -0.0079863514 -0.041904133 -0.015877919 -389.43414 0 Loop time of 0.295827 on 1 procs for 324 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434038869 -389.434137768 -389.434137768 Force two-norm initial, final = 0.108845 8.76648e-05 Force max component initial, final = 0.0984795 5.05233e-05 Final line search alpha, max atom move = 1 5.05233e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25994 | 0.25994 | 0.25994 | 0.0 | 87.87 Neigh | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.26 Comm | 0.0083661 | 0.0083661 | 0.0083661 | 0.0 | 2.83 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.10 Other | | 0.02641 | | | 8.93 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: 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 : 997727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997727 -389.44415 -389.44415 -17.276546 -67.943339 31.222332 -15.10863 -389.44415 0 997800 -389.4442 -389.4442 -0.33822344 -0.96205028 0.68362522 -0.73624526 -389.4442 0 997900 -389.4442 -389.4442 -0.32492244 -0.14343677 -0.34152922 -0.48980132 -389.4442 0 998000 -389.4442 -389.4442 -0.027203176 -0.1184976 0.031923323 0.0049647486 -389.4442 0 998100 -389.4442 -389.4442 -0.016092337 -0.008385739 -0.012643953 -0.027247318 -389.4442 0 998200 -389.4442 -389.4442 1.3189728e-05 -5.5458377e-07 6.3857658e-06 3.3738003e-05 -389.4442 0 998300 -389.4442 -389.4442 4.8301009e-08 -3.2837659e-08 5.4196678e-08 1.2354401e-07 -389.4442 0 998400 -389.4442 -389.4442 1.1397195e-08 -1.4098188e-08 1.3436752e-08 3.485302e-08 -389.4442 0 998500 -389.4442 -389.4442 5.7435401e-09 5.6789488e-09 5.8039352e-09 5.7477361e-09 -389.4442 0 998504 -389.4442 -389.4442 3.5166929e-09 1.4145894e-09 2.0415112e-09 7.0939782e-09 -389.4442 0 Loop time of 0.74287 on 1 procs for 777 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 = -389.44415167 -389.444196209 -389.444196209 Force two-norm initial, final = 0.0946946 1.0745e-11 Force max component initial, final = 0.0819241 8.55351e-12 Final line search alpha, max atom move = 1 8.55351e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65211 | 0.65211 | 0.65211 | 0.0 | 87.78 Neigh | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.10 Comm | 0.021214 | 0.021214 | 0.021214 | 0.0 | 2.86 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.10 Other | | 0.06785 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 998504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998504 -389.44527 -389.44527 -3.0464825 -45.054643 42.546616 -6.6314209 -389.44527 0 998600 -389.44528 -389.44528 -0.002087608 -0.0023161523 -0.0020369359 -0.0019097358 -389.44528 0 998700 -389.44528 -389.44528 -2.9632554e-05 -5.5981049e-05 -2.2871467e-06 -3.0629467e-05 -389.44528 0 998800 -389.44528 -389.44528 -1.0071374e-06 -1.3365643e-06 -9.3551103e-07 -7.4933675e-07 -389.44528 0 998900 -389.44528 -389.44528 6.7254159e-09 4.4877631e-09 1.1008917e-08 4.6795681e-09 -389.44528 0 998912 -389.44528 -389.44528 2.2253023e-09 1.913424e-09 2.260068e-09 2.502415e-09 -389.44528 0 Loop time of 0.379364 on 1 procs for 408 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 = -389.445272306 -389.445276721 -389.445276721 Force two-norm initial, final = 0.075176 5.95277e-12 Force max component initial, final = 0.054324 3.01726e-12 Final line search alpha, max atom move = 1 3.01726e-12 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33334 | 0.33334 | 0.33334 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010786 | 0.010786 | 0.010786 | 0.0 | 2.84 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.10 Other | | 0.03478 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 998912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998912 -389.43389 -389.43389 20.277969 -18.387761 58.130458 21.091209 -389.43389 0 999000 -389.43394 -389.43394 -0.0009428865 -0.058043149 -0.11961939 0.17483388 -389.43394 0 999100 -389.43394 -389.43394 0.088674697 0.11277584 0.15573223 -0.0024839828 -389.43394 0 999200 -389.43394 -389.43394 -0.0027575324 0.035421756 0.051388515 -0.095082869 -389.43394 0 999300 -389.43394 -389.43394 -0.091125594 -0.091529828 -0.097762591 -0.084084365 -389.43394 0 999400 -389.43394 -389.43394 4.8899709e-06 0.00010745039 -2.2583511e-05 -7.0196964e-05 -389.43394 0 999500 -389.43394 -389.43394 5.3011786e-07 5.241706e-07 5.8219387e-07 4.8398911e-07 -389.43394 0 999600 -389.43394 -389.43394 -1.8545092e-10 -2.6809329e-09 1.8745145e-09 2.5006557e-10 -389.43394 0 999619 -389.43394 -389.43394 5.7547303e-09 6.896038e-09 5.0824654e-09 5.2856874e-09 -389.43394 0 Loop time of 0.679949 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433891118 -389.433944211 -389.433944211 Force two-norm initial, final = 0.0816526 1.27961e-11 Force max component initial, final = 0.0700896 8.31552e-12 Final line search alpha, max atom move = 1 8.31552e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59523 | 0.59523 | 0.59523 | 0.0 | 87.54 Neigh | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.22 Comm | 0.019637 | 0.019637 | 0.019637 | 0.0 | 2.89 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.10 Other | | 0.06271 | | | 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: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999619 -389.40743 -389.40743 50.09538 5.5741867 77.664949 67.047006 -389.40743 0 999700 -389.40772 -389.40772 0.062246155 -0.45908076 -0.25688374 0.90270297 -389.40772 0 999800 -389.40772 -389.40772 0.2983334 0.35681156 0.27657089 0.26161775 -389.40772 0 999900 -389.40772 -389.40772 0.00063245862 -0.0068925236 0.0038366107 0.0049532887 -389.40772 0 1000000 -389.40772 -389.40772 2.1522634e-06 1.9719901e-06 2.1667594e-06 2.3180407e-06 -389.40772 0 1000100 -389.40772 -389.40772 1.380126e-07 -1.4698603e-07 3.4711793e-07 2.1390589e-07 -389.40772 0 1000182 -389.40772 -389.40772 -1.5468679e-10 6.3288913e-10 3.1735754e-09 -4.2705249e-09 -389.40772 0 Loop time of 0.533719 on 1 procs for 563 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407433721 -389.407724033 -389.407724033 Force two-norm initial, final = 0.136448 1.80738e-11 Force max component initial, final = 0.0936461 5.14944e-12 Final line search alpha, max atom move = 1 5.14944e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46337 | 0.46337 | 0.46337 | 0.0 | 86.82 Neigh | 0.0057747 | 0.0057747 | 0.0057747 | 0.0 | 1.08 Comm | 0.015711 | 0.015711 | 0.015711 | 0.0 | 2.94 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.10 Other | | 0.04821 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1000182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000182 -389.3648 -389.3648 83.413456 20.233019 100.20088 129.80647 -389.3648 0 1000200 -389.36559 -389.36559 2.4495861 4.9202963 -0.76186394 3.1903258 -389.36559 0 1000300 -389.36563 -389.36563 0.071636594 1.7583988 -1.7034874 0.15999841 -389.36563 0 1000400 -389.36563 -389.36563 0.28090071 0.37000919 0.29300174 0.1796912 -389.36563 0 1000500 -389.36563 -389.36563 -0.044880477 -0.039387282 -0.047670838 -0.047583313 -389.36563 0 1000600 -389.36563 -389.36563 -1.5236611e-06 2.5536812e-05 7.3718259e-05 -0.00010382605 -389.36563 0 1000700 -389.36563 -389.36563 -7.5959791e-08 -7.8361369e-08 -7.7820074e-08 -7.1697929e-08 -389.36563 0 1000790 -389.36563 -389.36563 2.2198103e-09 2.552699e-09 1.9268946e-09 2.1798374e-09 -389.36563 0 Loop time of 0.590474 on 1 procs for 608 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364796184 -389.365630141 -389.365630141 Force two-norm initial, final = 0.220028 7.35799e-12 Force max component initial, final = 0.156531 3.07903e-12 Final line search alpha, max atom move = 1 3.07903e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.502 | 0.502 | 0.502 | 0.0 | 85.02 Neigh | 0.017107 | 0.017107 | 0.017107 | 0.0 | 2.90 Comm | 0.017696 | 0.017696 | 0.017696 | 0.0 | 3.00 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.10 Other | | 0.05296 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000790 -389.30684 -389.30684 123.68031 35.086676 124.67934 211.27491 -389.30684 0 1000800 -389.30837 -389.30837 21.26073 89.959408 -41.877086 15.699867 -389.30837 0 1000900 -389.30867 -389.30867 0.034014301 -0.1106779 -0.39230643 0.60502723 -389.30867 0 1001000 -389.30867 -389.30867 0.56294525 0.94851282 0.054542975 0.68577996 -389.30867 0 1001100 -389.30867 -389.30867 0.39048339 0.50967548 0.61069767 0.051077025 -389.30867 0 1001200 -389.30867 -389.30867 0.34414777 0.25673795 0.38354204 0.39216332 -389.30867 0 1001300 -389.30867 -389.30867 0.0030693 -0.014680734 0.038303005 -0.014414371 -389.30867 0 1001400 -389.30867 -389.30867 0.007468722 0.011255018 0.011492084 -0.00034093676 -389.30867 0 1001500 -389.30867 -389.30867 0.0004117544 -0.0015565754 0.0017999243 0.00099191426 -389.30867 0 1001600 -389.30867 -389.30867 -2.5914166e-05 -6.2080858e-05 5.7393182e-05 -7.3054821e-05 -389.30867 0 1001700 -389.30867 -389.30867 1.4382429e-06 1.398852e-06 1.4028416e-06 1.5130351e-06 -389.30867 0 1001800 -389.30867 -389.30867 4.2116128e-09 -3.8705701e-10 6.3669948e-09 6.6549006e-09 -389.30867 0 1001827 -389.30867 -389.30867 1.112804e-08 1.6908866e-08 1.6858183e-08 -3.8293002e-10 -389.30867 0 Loop time of 1.02284 on 1 procs for 1037 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 = -389.306837832 -389.308674055 -389.308674055 Force two-norm initial, final = 0.326789 2.91366e-11 Force max component initial, final = 0.254811 2.04014e-11 Final line search alpha, max atom move = 1 2.04014e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88016 | 0.88016 | 0.88016 | 0.0 | 86.05 Neigh | 0.016833 | 0.016833 | 0.016833 | 0.0 | 1.65 Comm | 0.031152 | 0.031152 | 0.031152 | 0.0 | 3.05 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.10 Other | | 0.09348 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1001827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001827 -389.23702 -389.23702 176.5647 69.765343 149.70556 310.22319 -389.23702 0 1001900 -389.24042 -389.24042 -14.040689 -19.458597 4.7672213 -27.430691 -389.24042 0 1002000 -389.24049 -389.24049 1.8826224 3.2199564 0.1082308 2.31968 -389.24049 0 1002100 -389.24049 -389.24049 1.0294845 1.9085265 0.97980644 0.20012063 -389.24049 0 1002200 -389.24049 -389.24049 0.10844668 0.031939458 0.18360587 0.10979472 -389.24049 0 1002300 -389.24049 -389.24049 0.50035126 0.30222446 0.971369 0.22746033 -389.24049 0 1002400 -389.24049 -389.24049 0.040072507 0.032207761 0.059805592 0.028204167 -389.24049 0 1002500 -389.24049 -389.24049 0.058824288 0.055864964 0.045729789 0.07487811 -389.24049 0 1002600 -389.24049 -389.24049 -0.00018209128 -0.00051512942 -0.00053650366 0.00050535923 -389.24049 0 1002700 -389.24049 -389.24049 1.3236088e-05 -5.2405336e-05 -8.3181422e-06 0.00010043174 -389.24049 0 1002800 -389.24049 -389.24049 5.329816e-06 2.7262873e-06 4.9976845e-06 8.2654761e-06 -389.24049 0 1002859 -389.24049 -389.24049 1.9542721e-06 7.8196515e-07 1.5951038e-06 3.4857472e-06 -389.24049 0 Loop time of 1.04408 on 1 procs for 1032 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 = -389.237017651 -389.240489425 -389.240489425 Force two-norm initial, final = 0.457483 4.76058e-09 Force max component initial, final = 0.374242 4.20509e-09 Final line search alpha, max atom move = 1 4.20509e-09 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87916 | 0.87916 | 0.87916 | 0.0 | 84.20 Neigh | 0.039498 | 0.039498 | 0.039498 | 0.0 | 3.78 Comm | 0.031081 | 0.031081 | 0.031081 | 0.0 | 2.98 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.14 Other | | 0.09271 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1002859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002859 -389.16186 -389.16186 237.63557 122.73524 172.2788 417.89268 -389.16186 0 1002900 -389.16715 -389.16715 24.210418 45.868588 17.103323 9.6593426 -389.16715 0 1003000 -389.16764 -389.16764 -4.2836865 -14.233579 7.7400166 -6.357497 -389.16764 0 1003100 -389.16765 -389.16765 -0.39093894 -0.54370196 0.20537372 -0.83448859 -389.16765 0 1003200 -389.16765 -389.16765 0.042788911 0.27997827 0.091546694 -0.24315823 -389.16765 0 1003300 -389.16765 -389.16765 0.4479248 0.53438259 0.40305075 0.40634105 -389.16765 0 1003400 -389.16765 -389.16765 0.0054940898 0.0098360908 0.0037874681 0.0028587105 -389.16765 0 1003500 -389.16765 -389.16765 2.7052288e-05 3.4203737e-05 -5.3178588e-06 5.2270987e-05 -389.16765 0 1003567 -389.16765 -389.16765 7.1526689e-07 -5.7900889e-06 2.3962155e-06 5.5396741e-06 -389.16765 0 Loop time of 0.746754 on 1 procs for 708 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 = -389.161856579 -389.167653787 -389.167653787 Force two-norm initial, final = 0.602501 1.01154e-08 Force max component initial, final = 0.504322 6.99277e-09 Final line search alpha, max atom move = 1 6.99277e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60519 | 0.60519 | 0.60519 | 0.0 | 81.04 Neigh | 0.052642 | 0.052642 | 0.052642 | 0.0 | 7.05 Comm | 0.023382 | 0.023382 | 0.023382 | 0.0 | 3.13 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.09 Other | | 0.06471 | | | 8.67 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: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 107 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 : 1003567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003567 -389.0906 -389.0906 299.59385 188.81509 188.27991 521.68654 -389.0906 0 1003600 -389.09828 -389.09828 12.485646 31.526621 14.166432 -8.2361153 -389.09828 0 1003700 -389.09915 -389.09915 7.6027242 5.8133763 9.5822479 7.4125483 -389.09915 0 1003800 -389.09917 -389.09917 0.75912914 2.1716395 1.9332121 -1.8274642 -389.09917 0 1003900 -389.09917 -389.09917 0.20275481 -0.033753169 0.56812597 0.073891631 -389.09917 0 1004000 -389.09917 -389.09917 -0.062389493 -0.18159143 0.034416383 -0.03999343 -389.09917 0 1004100 -389.09917 -389.09917 -0.18552507 -0.27272216 -0.041395423 -0.24245762 -389.09917 0 1004200 -389.09917 -389.09917 -0.175057 -0.13898364 -0.23549148 -0.15069587 -389.09917 0 1004300 -389.09917 -389.09917 -0.04438943 -0.055528912 -0.035941811 -0.041697568 -389.09917 0 1004400 -389.09917 -389.09917 3.5139069e-06 -1.1795188e-05 5.7048372e-05 -3.4711464e-05 -389.09917 0 1004500 -389.09917 -389.09917 1.0474755e-05 1.9251135e-05 2.6203539e-05 -1.4030408e-05 -389.09917 0 1004600 -389.09917 -389.09917 -2.4749199e-09 -1.2710367e-08 2.0379196e-08 -1.5093588e-08 -389.09917 0 1004643 -389.09917 -389.09917 -2.860111e-08 -3.2735514e-08 -3.36311e-08 -1.9436714e-08 -389.09917 0 Loop time of 1.10638 on 1 procs for 1076 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 = -389.090596374 -389.099167609 -389.099167609 Force two-norm initial, final = 0.746097 9.85747e-11 Force max component initial, final = 0.629924 4.06313e-11 Final line search alpha, max atom move = 1 4.06313e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92191 | 0.92191 | 0.92191 | 0.0 | 83.33 Neigh | 0.0529 | 0.0529 | 0.0529 | 0.0 | 4.78 Comm | 0.033727 | 0.033727 | 0.033727 | 0.0 | 3.05 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.09 Other | | 0.09657 | | | 8.73 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: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 109 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004643 -389.03356 -389.03356 352.52478 259.4603 193.18006 604.93399 -389.03356 0 1004700 -389.04393 -389.04393 -28.911206 -3.7059378 -56.475251 -26.552429 -389.04393 0 1004800 -389.04451 -389.04451 -0.69280556 -1.556533 0.20843486 -0.7303185 -389.04451 0 1004900 -389.04457 -389.04457 0.21740021 0.65992983 -0.24625043 0.23852124 -389.04457 0 1005000 -389.04457 -389.04457 -0.5580379 0.56079558 1.2978358 -3.5327451 -389.04457 0 1005100 -389.04457 -389.04457 -0.032592061 -0.62673032 0.2139156 0.31503854 -389.04457 0 1005200 -389.04457 -389.04457 0.00015073168 0.0058742186 -0.004685375 -0.00073664861 -389.04457 0 1005300 -389.04457 -389.04457 4.4008466e-06 5.8683798e-06 5.897459e-06 1.436701e-06 -389.04457 0 1005400 -389.04457 -389.04457 1.7459177e-08 3.2612819e-07 -6.8892022e-08 -2.0485864e-07 -389.04457 0 1005500 -389.04457 -389.04457 -4.6872851e-10 4.070355e-09 9.5460486e-10 -6.4311454e-09 -389.04457 0 1005515 -389.04457 -389.04457 -5.9557245e-11 1.3148084e-09 1.0136124e-09 -2.5070925e-09 -389.04457 0 Loop time of 0.900616 on 1 procs for 872 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 = -389.03355619 -389.044567397 -389.044567397 Force two-norm initial, final = 0.866201 4.53371e-12 Force max component initial, final = 0.730973 3.02952e-12 Final line search alpha, max atom move = 1 3.02952e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76375 | 0.76375 | 0.76375 | 0.0 | 84.80 Neigh | 0.030258 | 0.030258 | 0.030258 | 0.0 | 3.36 Comm | 0.027237 | 0.027237 | 0.027237 | 0.0 | 3.02 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.09 Other | | 0.07834 | | | 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: 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 = 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 : 1005515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005515 -388.99876 -388.99876 384.25304 320.73506 183.61628 648.40779 -388.99876 0 1005600 -389.01033 -389.01033 -71.764352 -100.36328 -76.262403 -38.667369 -389.01033 0 1005700 -389.01062 -389.01062 -2.7971977 -0.681393 -4.4732442 -3.236956 -389.01062 0 1005800 -389.01062 -389.01062 0.21556317 -2.8502128 1.3310018 2.1659005 -389.01062 0 1005900 -389.01062 -389.01062 0.18777734 -0.37300373 -0.1149064 1.0512422 -389.01062 0 1006000 -389.01062 -389.01062 -0.0027312281 0.16646085 -0.25267013 0.078015598 -389.01062 0 1006100 -389.01062 -389.01062 -0.019587575 -0.10717832 -0.032185176 0.080600768 -389.01062 0 1006200 -389.01062 -389.01062 -0.0056903406 0.10005348 -0.033976055 -0.083148443 -389.01062 0 1006300 -389.01062 -389.01062 0.093581058 0.047098132 0.17847936 0.055165685 -389.01062 0 1006400 -389.01062 -389.01062 4.9859723e-05 -2.7312839e-05 -0.00072691561 0.00090380762 -389.01062 0 1006500 -389.01062 -389.01062 1.7399491e-05 1.2912285e-05 2.7078382e-05 1.2207805e-05 -389.01062 0 1006559 -389.01062 -389.01062 -3.4238037e-07 -2.4255574e-07 -8.0121218e-07 1.662681e-08 -389.01062 0 Loop time of 1.08814 on 1 procs for 1044 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 = -388.99876023 -389.010621757 -389.010621757 Force two-norm initial, final = 0.935776 1.0156e-09 Force max component initial, final = 0.784196 9.69957e-10 Final line search alpha, max atom move = 1 9.69957e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91481 | 0.91481 | 0.91481 | 0.0 | 84.07 Neigh | 0.042653 | 0.042653 | 0.042653 | 0.0 | 3.92 Comm | 0.032185 | 0.032185 | 0.032185 | 0.0 | 2.96 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.10 Other | | 0.09722 | | | 8.93 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 = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006559 -389.01233 -389.01233 -48.198087 -14.494509 -46.106283 -83.99347 -389.01233 0 1006600 -389.01246 -389.01246 0.28560406 2.9132919 -2.3205697 0.26409003 -389.01246 0 1006700 -389.01247 -389.01247 -1.8738595 -4.6025952 1.1943705 -2.2133539 -389.01247 0 1006800 -389.01247 -389.01247 -1.8113137 -1.9054881 -3.4879028 -0.040550065 -389.01247 0 1006900 -389.01247 -389.01247 -0.71355524 -1.1876655 -0.29434676 -0.65865346 -389.01247 0 1007000 -389.01247 -389.01247 0.0032696647 0.070984634 -0.061540903 0.00036526325 -389.01247 0 1007100 -389.01247 -389.01247 -0.00024200258 -0.00027125178 0.000456331 -0.00091108696 -389.01247 0 1007200 -389.01247 -389.01247 -8.6305576e-05 -5.4945173e-05 -0.00011356447 -9.0407088e-05 -389.01247 0 1007300 -389.01247 -389.01247 3.1018708e-08 -9.975834e-08 -7.7629097e-07 9.6910543e-07 -389.01247 0 1007376 -389.01247 -389.01247 -7.9361979e-10 1.3600559e-08 -7.0316052e-09 -8.9498131e-09 -389.01247 0 Loop time of 0.812931 on 1 procs for 817 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 = -389.012326154 -389.01246886 -389.01246886 Force two-norm initial, final = 0.119582 3.21102e-11 Force max component initial, final = 0.10168 1.6462e-11 Final line search alpha, max atom move = 1 1.6462e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70239 | 0.70239 | 0.70239 | 0.0 | 86.40 Neigh | 0.01648 | 0.01648 | 0.01648 | 0.0 | 2.03 Comm | 0.022558 | 0.022558 | 0.022558 | 0.0 | 2.77 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.10 Other | | 0.07053 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 38 Dangerous builds = 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 : 1007376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007376 -388.98767 -388.98767 380.12742 352.73614 155.26128 632.38486 -388.98767 0 1007400 -388.99671 -388.99671 4.9338685 16.149257 -18.44263 17.094979 -388.99671 0 1007500 -388.99797 -388.99797 6.9966649 7.5564263 7.0054872 6.4280813 -388.99797 0 1007600 -388.99804 -388.99804 2.0584191 2.750511 1.3021403 2.122606 -388.99804 0 1007700 -388.99804 -388.99804 0.17858621 -0.13532401 0.2111203 0.45996235 -388.99804 0 1007800 -388.99804 -388.99804 -0.0092801216 -0.0071346304 -0.022234463 0.0015287285 -388.99804 0 1007900 -388.99804 -388.99804 -0.0011073016 -0.00089949207 -0.0011934775 -0.0012289353 -388.99804 0 1008000 -388.99804 -388.99804 -7.4153242e-06 -4.7334012e-06 -1.1360113e-05 -6.1524583e-06 -388.99804 0 1008100 -388.99804 -388.99804 -2.764903e-08 -6.6417564e-08 1.5079008e-08 -3.1608533e-08 -388.99804 0 1008104 -388.99804 -388.99804 -7.9290316e-08 -8.583536e-08 -8.0554493e-08 -7.1481095e-08 -388.99804 0 Loop time of 0.77718 on 1 procs for 728 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 = -388.98766791 -388.998038661 -388.998038661 Force two-norm initial, final = 0.923634 2.27668e-10 Force max component initial, final = 0.76546 1.03975e-10 Final line search alpha, max atom move = 1 1.03975e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63956 | 0.63956 | 0.63956 | 0.0 | 82.29 Neigh | 0.049076 | 0.049076 | 0.049076 | 0.0 | 6.31 Comm | 0.023244 | 0.023244 | 0.023244 | 0.0 | 2.99 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.11 Other | | 0.06431 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 104 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008104 -388.99341 -388.99341 351.39377 355.01644 124.11478 575.05009 -388.99341 0 1008200 -389.00084 -389.00084 6.4776702 9.9868885 4.121596 5.3245259 -389.00084 0 1008300 -389.00097 -389.00097 -0.48953187 -0.13128456 -0.31422882 -1.0230822 -389.00097 0 1008400 -389.00098 -389.00098 -1.3605718 -0.33076891 -2.925088 -0.82585844 -389.00098 0 1008500 -389.00098 -389.00098 0.012826033 -0.38789689 -0.3711858 0.79756078 -389.00098 0 1008600 -389.00098 -389.00098 0.39946826 0.45550646 0.39407408 0.34882424 -389.00098 0 1008700 -389.00098 -389.00098 -0.055214605 -0.0078251263 -0.024778729 -0.13303996 -389.00098 0 1008800 -389.00098 -389.00098 0.011752431 0.018821385 -0.093971764 0.11040767 -389.00098 0 1008900 -389.00098 -389.00098 3.2087168e-05 1.0726997e-05 5.377687e-06 8.015682e-05 -389.00098 0 1009000 -389.00098 -389.00098 1.1593614e-05 2.4757127e-05 3.8262007e-06 6.1975149e-06 -389.00098 0 1009100 -389.00098 -389.00098 -1.831373e-10 -3.0340178e-09 -9.4444294e-10 3.4290488e-09 -389.00098 0 1009200 -389.00098 -389.00098 -1.676703e-08 -1.5619794e-08 -9.3365119e-09 -2.5344783e-08 -389.00098 0 1009256 -389.00098 -389.00098 -3.5173756e-10 -1.9186544e-10 -3.8007527e-11 -8.2533972e-10 -389.00098 0 Loop time of 1.13453 on 1 procs for 1152 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 = -388.99341193 -389.00097621 -389.00097621 Force two-norm initial, final = 0.8532 4.00361e-12 Force max component initial, final = 0.696688 9.99939e-13 Final line search alpha, max atom move = 1 9.99939e-13 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97037 | 0.97037 | 0.97037 | 0.0 | 85.53 Neigh | 0.034335 | 0.034335 | 0.034335 | 0.0 | 3.03 Comm | 0.031903 | 0.031903 | 0.031903 | 0.0 | 2.81 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.10 Other | | 0.09657 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009256 -389.00978 -389.00978 299.02914 324.59885 90.505808 481.98277 -389.00978 0 1009300 -389.01406 -389.01406 14.359224 52.48849 78.852514 -88.263332 -389.01406 0 1009400 -389.01437 -389.01437 2.9677307 3.0114196 3.0541533 2.8376194 -389.01437 0 1009500 -389.01442 -389.01442 -0.13483206 -1.0597861 -0.43524535 1.0905353 -389.01442 0 1009600 -389.01442 -389.01442 0.093428387 0.10329951 0.031516377 0.14546927 -389.01442 0 1009700 -389.01442 -389.01442 -0.0045409884 0.016646906 -0.068830868 0.038560996 -389.01442 0 1009800 -389.01442 -389.01442 -0.019192459 -0.054924456 0.03267301 -0.035325932 -389.01442 0 1009815 -389.01442 -389.01442 0.0029839304 0.0019360047 0.0041423172 0.0028734693 -389.01442 0 Loop time of 0.629658 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.009778511 -389.014422322 -389.014422322 Force two-norm initial, final = 0.727928 1.00806e-05 Force max component initial, final = 0.584378 5.02629e-06 Final line search alpha, max atom move = 1 5.02629e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49622 | 0.49622 | 0.49622 | 0.0 | 78.81 Neigh | 0.061591 | 0.061591 | 0.061591 | 0.0 | 9.78 Comm | 0.019911 | 0.019911 | 0.019911 | 0.0 | 3.16 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.10 Other | | 0.05121 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009815 -389.02917 -389.02917 232.95127 269.97705 58.724054 370.15271 -389.02917 0 1009900 -389.03155 -389.03155 -8.3718844 -2.2814355 -28.997541 6.1633232 -389.03155 0 1010000 -389.03161 -389.03161 -0.12569967 2.0285691 -0.7511823 -1.6544859 -389.03161 0 1010100 -389.03161 -389.03161 -1.6998143 -1.3289305 -1.1279827 -2.6425295 -389.03161 0 1010200 -389.03161 -389.03161 -0.018176172 -0.30380972 -0.068085819 0.31736702 -389.03161 0 1010300 -389.03161 -389.03161 -0.011355297 -0.012135158 -0.010017438 -0.011913296 -389.03161 0 1010400 -389.03161 -389.03161 -4.2098727e-06 -5.1718986e-07 -5.1532551e-06 -6.9591731e-06 -389.03161 0 1010500 -389.03161 -389.03161 7.9614884e-07 2.4756847e-06 9.8059271e-07 -1.0678309e-06 -389.03161 0 1010600 -389.03161 -389.03161 -1.2315252e-07 -1.2716154e-07 -1.1786732e-07 -1.2442869e-07 -389.03161 0 1010656 -389.03161 -389.03161 -1.3598935e-08 -1.3520528e-08 -1.3707847e-08 -1.3568432e-08 -389.03161 0 Loop time of 0.830076 on 1 procs for 841 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 = -389.029174705 -389.031608105 -389.031608105 Force two-norm initial, final = 0.570471 3.00904e-11 Force max component initial, final = 0.449051 1.66395e-11 Final line search alpha, max atom move = 1 1.66395e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69992 | 0.69992 | 0.69992 | 0.0 | 84.32 Neigh | 0.036034 | 0.036034 | 0.036034 | 0.0 | 4.34 Comm | 0.024347 | 0.024347 | 0.024347 | 0.0 | 2.93 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.06881 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1010656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010656 -389.04609 -389.04609 160.1244 199.2843 30.132442 250.95645 -389.04609 0 1010700 -389.04703 -389.04703 9.406509 11.786993 13.342774 3.0897597 -389.04703 0 1010800 -389.04712 -389.04712 -0.064584096 1.2545371 -1.5893488 0.14105935 -389.04712 0 1010900 -389.04713 -389.04713 -0.061936885 -0.058885694 -0.064029715 -0.062895245 -389.04713 0 1010998 -389.04713 -389.04713 0.00086137422 0.001933927 -9.1964159e-05 0.00074215986 -389.04713 0 Loop time of 0.328865 on 1 procs for 342 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 = -389.04608873 -389.047125157 -389.047125157 Force two-norm initial, final = 0.396989 2.52405e-06 Force max component initial, final = 0.304574 2.34737e-06 Final line search alpha, max atom move = 1 2.34737e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26658 | 0.26658 | 0.26658 | 0.0 | 81.06 Neigh | 0.025741 | 0.025741 | 0.025741 | 0.0 | 7.83 Comm | 0.0099959 | 0.0099959 | 0.0099959 | 0.0 | 3.04 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.10 Other | | 0.02618 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19368 Ave neighs/atom = 166.966 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 : 1010998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010998 -389.05695 -389.05695 88.475307 123.31029 5.3453017 136.77033 -389.05695 0 1011000 -389.05697 -389.05697 -8.3406098 -10.179535 0.45652073 -15.298815 -389.05697 0 1011100 -389.05724 -389.05724 -4.5295432 -6.7888912 -3.2892228 -3.5105156 -389.05724 0 1011200 -389.05724 -389.05724 -2.8050366 -2.3872457 -2.2760838 -3.7517802 -389.05724 0 1011300 -389.05724 -389.05724 -1.6952788 -1.9531393 -1.7974454 -1.3352516 -389.05724 0 1011400 -389.05725 -389.05725 -0.67836145 -1.0121402 0.25834535 -1.2812895 -389.05725 0 1011500 -389.05725 -389.05725 -0.0012610325 -0.0040516223 -0.0014052607 0.0016737855 -389.05725 0 1011600 -389.05725 -389.05725 -0.026090059 -0.034282787 -0.025983835 -0.018003556 -389.05725 0 1011700 -389.05725 -389.05725 -0.00094294363 -0.00030347242 -0.0032864891 0.00076113062 -389.05725 0 1011800 -389.05725 -389.05725 -3.4331493e-07 -3.4218801e-06 2.9337488e-06 -5.4181357e-07 -389.05725 0 1011900 -389.05725 -389.05725 -5.5513838e-09 2.6616593e-08 -2.482572e-09 -4.0788172e-08 -389.05725 0 1011944 -389.05725 -389.05725 -2.9472958e-08 -2.9667778e-08 -2.8394094e-08 -3.0357001e-08 -389.05725 0 Loop time of 0.9003 on 1 procs for 946 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 = -389.056946585 -389.057245455 -389.057245455 Force two-norm initial, final = 0.226888 6.22382e-11 Force max component initial, final = 0.166035 3.6853e-11 Final line search alpha, max atom move = 1 3.6853e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78479 | 0.78479 | 0.78479 | 0.0 | 87.17 Neigh | 0.010933 | 0.010933 | 0.010933 | 0.0 | 1.21 Comm | 0.025688 | 0.025688 | 0.025688 | 0.0 | 2.85 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.10 Other | | 0.0778 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011944 -389.05985 -389.05985 20.321003 46.955845 -16.742842 30.750006 -389.05985 0 1012000 -389.05987 -389.05987 0.70723052 0.14926003 1.5761922 0.39623938 -389.05987 0 1012100 -389.05987 -389.05987 0.56134811 0.22080044 0.85105737 0.61218651 -389.05987 0 1012200 -389.05987 -389.05987 0.12394797 -0.11777149 0.30538216 0.18423325 -389.05987 0 1012300 -389.05987 -389.05987 0.0086438366 0.073343226 -0.066978859 0.019567143 -389.05987 0 1012400 -389.05987 -389.05987 -0.00017704512 0.00019181471 -3.4780299e-05 -0.00068816977 -389.05987 0 1012500 -389.05987 -389.05987 -1.4142624e-09 -8.4556096e-07 6.2310145e-07 2.1821672e-07 -389.05987 0 1012600 -389.05987 -389.05987 -3.0090408e-08 -3.3538779e-08 -1.9491271e-08 -3.7241173e-08 -389.05987 0 1012638 -389.05987 -389.05987 -6.6325785e-09 -4.5791993e-09 -7.701925e-09 -7.616611e-09 -389.05987 0 Loop time of 0.669293 on 1 procs for 694 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 = -389.059850105 -389.059866701 -389.059866701 Force two-norm initial, final = 0.0716265 1.8942e-11 Force max component initial, final = 0.0570109 9.35197e-12 Final line search alpha, max atom move = 1 9.35197e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58906 | 0.58906 | 0.58906 | 0.0 | 88.01 Neigh | 0.0027142 | 0.0027142 | 0.0027142 | 0.0 | 0.41 Comm | 0.018048 | 0.018048 | 0.018048 | 0.0 | 2.70 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.10 Other | | 0.05866 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 1012638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012638 -389.05428 -389.05428 -46.069971 -29.282904 -37.862628 -71.06438 -389.05428 0 1012700 -389.05436 -389.05436 6.9719718 10.478645 6.4413279 3.9959424 -389.05436 0 1012800 -389.05436 -389.05436 -0.52978401 -0.16337693 -1.2030775 -0.22289757 -389.05436 0 1012900 -389.05436 -389.05436 -0.13319976 -0.44948427 -0.10733103 0.15721601 -389.05436 0 1013000 -389.05436 -389.05436 0.23757415 0.26225703 0.140671 0.30979441 -389.05436 0 1013091 -389.05436 -389.05436 -0.0008736268 -0.0080085146 0.0077801018 -0.0023924676 -389.05436 0 Loop time of 0.435739 on 1 procs for 453 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 = -389.054282194 -389.054362018 -389.054362018 Force two-norm initial, final = 0.105896 1.39334e-05 Force max component initial, final = 0.0862848 9.72301e-06 Final line search alpha, max atom move = 1 9.72301e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37821 | 0.37821 | 0.37821 | 0.0 | 86.80 Neigh | 0.0077052 | 0.0077052 | 0.0077052 | 0.0 | 1.77 Comm | 0.012047 | 0.012047 | 0.012047 | 0.0 | 2.76 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.09 Other | | 0.0373 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 1013091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013091 -389.04105 -389.04105 -112.70506 -105.28828 -59.739853 -173.08705 -389.04105 0 1013100 -389.04135 -389.04135 -71.386047 -128.90089 -51.119216 -34.138035 -389.04135 0 1013200 -389.04154 -389.04154 2.2450771 1.6073984 3.4359908 1.6918421 -389.04154 0 1013300 -389.04154 -389.04154 0.45952395 1.3901639 0.46810666 -0.47969872 -389.04154 0 1013400 -389.04154 -389.04154 0.75291873 1.4164534 0.10497664 0.73732611 -389.04154 0 1013500 -389.04154 -389.04154 0.14099105 0.11269519 0.11973803 0.19053993 -389.04154 0 1013600 -389.04154 -389.04154 0.00013261914 -0.00060497672 0.002308012 -0.0013051779 -389.04154 0 1013649 -389.04154 -389.04154 0.0019597085 0.0017898859 0.0023322086 0.0017570311 -389.04154 0 Loop time of 0.546086 on 1 procs for 558 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 = -389.041046658 -389.04154314 -389.04154314 Force two-norm initial, final = 0.260927 4.22886e-06 Force max component initial, final = 0.210143 2.83091e-06 Final line search alpha, max atom move = 1 2.83091e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47367 | 0.47367 | 0.47367 | 0.0 | 86.74 Neigh | 0.010006 | 0.010006 | 0.010006 | 0.0 | 1.83 Comm | 0.015046 | 0.015046 | 0.015046 | 0.0 | 2.76 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.10 Other | | 0.04673 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19376 ave 19376 max 19376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19376 Ave neighs/atom = 167.034 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 : 1013649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013649 -389.02239 -389.02239 -181.37714 -180.64826 -84.019512 -279.46366 -389.02239 0 1013700 -389.02371 -389.02371 -3.6705332 2.2394699 7.5725416 -20.823611 -389.02371 0 1013800 -389.02378 -389.02378 0.65760828 0.59515015 0.81107805 0.56659663 -389.02378 0 1013900 -389.02378 -389.02378 0.15064056 0.094969616 -0.066284645 0.42323671 -389.02378 0 1014000 -389.02379 -389.02379 0.047276831 0.058910801 0.05420117 0.028718522 -389.02379 0 1014100 -389.02379 -389.02379 0.0010423824 0.00076067199 0.0014037359 0.00096273927 -389.02379 0 1014200 -389.02379 -389.02379 2.330249e-07 3.1025767e-06 -1.9559631e-06 -4.4753888e-07 -389.02379 0 1014300 -389.02379 -389.02379 6.9285092e-09 -2.3557934e-09 -1.3175004e-08 3.6316325e-08 -389.02379 0 1014361 -389.02379 -389.02379 4.5154611e-09 2.7962841e-10 6.0515759e-09 7.2151792e-09 -389.02379 0 Loop time of 0.712563 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 = -389.022389795 -389.023785009 -389.023785009 Force two-norm initial, final = 0.423861 1.1762e-11 Force max component initial, final = 0.33923 8.75802e-12 Final line search alpha, max atom move = 1 8.75802e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60509 | 0.60509 | 0.60509 | 0.0 | 84.92 Neigh | 0.02603 | 0.02603 | 0.02603 | 0.0 | 3.65 Comm | 0.020409 | 0.020409 | 0.020409 | 0.0 | 2.86 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.10 Other | | 0.06022 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19400 ave 19400 max 19400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19400 Ave neighs/atom = 167.241 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 : 1014361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014361 -389.00229 -389.00229 -251.38124 -251.7468 -111.00421 -391.3927 -389.00229 0 1014400 -389.00509 -389.00509 24.034931 33.071999 16.99302 22.039774 -389.00509 0 1014500 -389.00531 -389.00531 3.5836336 -0.73293933 -0.088107145 11.571947 -389.00531 0 1014600 -389.00532 -389.00532 1.3217453 2.8105644 1.104165 0.050506518 -389.00532 0 1014700 -389.00532 -389.00532 0.60062458 1.0048057 0.047454304 0.74961377 -389.00532 0 1014800 -389.00532 -389.00532 -0.0079213425 0.079220835 -0.038968806 -0.064016056 -389.00532 0 1014900 -389.00532 -389.00532 1.767077e-05 0.00018356647 0.00048531944 -0.0006158736 -389.00532 0 1015000 -389.00532 -389.00532 -0.00032518025 -1.7574556e-05 -0.00019171879 -0.00076624742 -389.00532 0 1015100 -389.00532 -389.00532 -1.9309302e-06 -1.8314487e-06 -2.0651353e-06 -1.8962067e-06 -389.00532 0 1015200 -389.00532 -389.00532 -9.351675e-08 -1.3373601e-07 -1.6295479e-07 1.6140553e-08 -389.00532 0 1015258 -389.00532 -389.00532 -1.654763e-09 -2.0209674e-09 -1.7828944e-09 -1.1604272e-09 -389.00532 0 Loop time of 0.892399 on 1 procs for 897 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 = -389.002291898 -389.005322255 -389.005322255 Force two-norm initial, final = 0.590967 5.08367e-12 Force max component initial, final = 0.474943 2.45146e-12 Final line search alpha, max atom move = 1 2.45146e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75943 | 0.75943 | 0.75943 | 0.0 | 85.10 Neigh | 0.030071 | 0.030071 | 0.030071 | 0.0 | 3.37 Comm | 0.02605 | 0.02605 | 0.02605 | 0.0 | 2.92 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.10 Other | | 0.07576 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19424 ave 19424 max 19424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19424 Ave neighs/atom = 167.448 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 : 1015258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015258 -388.98695 -388.98695 -321.5818 -313.73699 -140.92818 -510.08022 -388.98695 0 1015300 -388.99218 -388.99218 51.408267 76.236773 22.999959 54.988068 -388.99218 0 1015400 -388.99271 -388.99271 -5.3060906 -7.8149782 -3.4605249 -4.6427686 -388.99271 0 1015500 -388.99272 -388.99272 -2.7888214 -4.0922465 -3.5154464 -0.75877122 -388.99272 0 1015600 -388.99272 -388.99272 -2.0780952 -3.3897347 -0.40601961 -2.4385313 -388.99272 0 1015700 -388.99273 -388.99273 -0.85973409 -0.98704681 -0.8464868 -0.74566864 -388.99273 0 1015800 -388.99273 -388.99273 -0.0011210216 -0.0010417821 -0.0012029549 -0.0011183278 -388.99273 0 1015900 -388.99273 -388.99273 -2.2152307e-07 1.2483297e-06 -2.1713957e-06 2.5849672e-07 -388.99273 0 1016000 -388.99273 -388.99273 -1.151451e-09 -4.8689405e-09 2.6931103e-10 1.1452764e-09 -388.99273 0 1016032 -388.99273 -388.99273 -2.7830729e-08 -3.2002958e-08 3.7995156e-11 -5.1527225e-08 -388.99273 0 Loop time of 0.773274 on 1 procs for 774 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 = -388.986954369 -388.992731183 -388.992731183 Force two-norm initial, final = 0.760378 8.04362e-11 Force max component initial, final = 0.618659 6.24947e-11 Final line search alpha, max atom move = 1 6.24947e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65603 | 0.65603 | 0.65603 | 0.0 | 84.84 Neigh | 0.03021 | 0.03021 | 0.03021 | 0.0 | 3.91 Comm | 0.022471 | 0.022471 | 0.022471 | 0.0 | 2.91 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.10 Other | | 0.06366 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1016032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016032 -388.98527 -388.98527 -386.81625 -358.60291 -172.05105 -629.79478 -388.98527 0 1016100 -388.99463 -388.99463 -6.0511501 -8.8878763 -6.6580545 -2.6075194 -388.99463 0 1016200 -388.995 -388.995 -2.6099024 -1.6937819 -2.7481504 -3.3877749 -388.995 0 1016300 -388.99501 -388.99501 -4.9689299 -4.0448633 -8.1305988 -2.7313276 -388.99501 0 1016400 -388.99502 -388.99502 -5.3002502 -4.7178793 -7.7551609 -3.4277104 -388.99502 0 1016500 -388.99503 -388.99503 -1.6427274 -2.1991399 -0.90665028 -1.8223922 -388.99503 0 1016600 -388.99503 -388.99503 -2.0392146 -2.1594301 -2.5773712 -1.3808426 -388.99503 0 1016700 -388.99503 -388.99503 -0.68613751 -1.302117 -0.080233106 -0.67606247 -388.99503 0 1016800 -388.99503 -388.99503 -0.1363985 0.26025004 0.39179337 -1.0612389 -388.99503 0 1016900 -388.99503 -388.99503 0.0049906184 -0.0008651418 0.01015067 0.0056863275 -388.99503 0 1016922 -388.99503 -388.99503 -0.022623073 -0.024092438 -0.023386259 -0.020390523 -388.99503 0 Loop time of 0.912492 on 1 procs for 890 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 = -388.985265741 -388.995030847 -388.995030847 Force two-norm initial, final = 0.921626 4.89779e-05 Force max component initial, final = 0.763309 2.91747e-05 Final line search alpha, max atom move = 1 2.91747e-05 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75937 | 0.75937 | 0.75937 | 0.0 | 83.22 Neigh | 0.051105 | 0.051105 | 0.051105 | 0.0 | 5.60 Comm | 0.026617 | 0.026617 | 0.026617 | 0.0 | 2.92 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.09 Other | | 0.07439 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016922 -389.00789 -389.00789 -437.8163 -375.95506 -200.5859 -736.90794 -389.00789 0 1017000 -389.02107 -389.02107 17.502368 6.5758835 33.788502 12.142717 -389.02107 0 1017100 -389.02182 -389.02182 6.6364536 -4.3156502 12.791001 11.43401 -389.02182 0 1017200 -389.02183 -389.02183 4.8889751 4.3723298 0.5444029 9.7501926 -389.02183 0 1017300 -389.02188 -389.02188 5.20746 0.77091888 12.606783 2.2446776 -389.02188 0 1017400 -389.0219 -389.0219 0.22146712 0.1917736 0.2547139 0.21791387 -389.0219 0 1017500 -389.0219 -389.0219 -0.016465787 -0.45520558 0.3674252 0.03838302 -389.0219 0 1017600 -389.0219 -389.0219 -0.048785509 -0.098892338 0.019718243 -0.067182433 -389.0219 0 1017700 -389.0219 -389.0219 0.058832074 0.052653873 0.065619155 0.058223196 -389.0219 0 1017800 -389.0219 -389.0219 -0.0010980897 1.2416262e-05 -0.0010872571 -0.0022194282 -389.0219 0 1017900 -389.0219 -389.0219 4.1963337e-05 4.3843952e-05 3.5373418e-05 4.6672641e-05 -389.0219 0 1018000 -389.0219 -389.0219 4.511983e-08 -1.2147951e-08 9.5681494e-08 5.1825948e-08 -389.0219 0 1018100 -389.0219 -389.0219 5.1308894e-08 2.7559717e-08 7.3205326e-08 5.3161639e-08 -389.0219 0 1018154 -389.0219 -389.0219 1.0413419e-08 1.0898994e-08 9.4784666e-09 1.0862796e-08 -389.0219 0 Loop time of 1.21898 on 1 procs for 1232 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 = -389.007889779 -389.021901294 -389.021901294 Force two-norm initial, final = 1.05474 2.83134e-11 Force max component initial, final = 0.892264 1.31817e-11 Final line search alpha, max atom move = 1 1.31817e-11 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.016 | 1.016 | 1.016 | 0.0 | 83.35 Neigh | 0.067876 | 0.067876 | 0.067876 | 0.0 | 5.57 Comm | 0.035498 | 0.035498 | 0.035498 | 0.0 | 2.91 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.09 Other | | 0.09825 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 158 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018154 -389.06267 -389.06267 -460.14885 -356.40056 -218.80901 -805.23699 -389.06267 0 1018200 -389.07719 -389.07719 -19.267399 -42.477971 -3.3524221 -11.971803 -389.07719 0 1018300 -389.0786 -389.0786 1.2518465 1.7092153 0.91649241 1.1298319 -389.0786 0 1018400 -389.07873 -389.07873 1.7275256 1.3849968 3.3688728 0.42870739 -389.07873 0 1018500 -389.07873 -389.07873 1.1287047 2.6586137 2.0147711 -1.2872705 -389.07873 0 1018600 -389.07873 -389.07873 0.33384674 0.28907562 0.36684925 0.34561536 -389.07873 0 1018700 -389.07873 -389.07873 0.00027878407 0.00030209494 0.00029606122 0.00023819605 -389.07873 0 1018800 -389.07873 -389.07873 1.5538541e-07 -6.2047716e-07 3.7305981e-06 -2.6439647e-06 -389.07873 0 1018900 -389.07873 -389.07873 1.6134923e-07 1.5284779e-07 1.6708644e-07 1.6411345e-07 -389.07873 0 1018969 -389.07873 -389.07873 -2.2020437e-10 -3.1472357e-09 9.9629128e-09 -7.4762902e-09 -389.07873 0 Loop time of 0.822045 on 1 procs for 815 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 = -389.062666772 -389.078733093 -389.078733093 Force two-norm initial, final = 1.12609 1.77125e-11 Force max component initial, final = 0.973858 1.20344e-11 Final line search alpha, max atom move = 1 1.20344e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69258 | 0.69258 | 0.69258 | 0.0 | 84.25 Neigh | 0.037972 | 0.037972 | 0.037972 | 0.0 | 4.62 Comm | 0.023618 | 0.023618 | 0.023618 | 0.0 | 2.87 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.09 Other | | 0.06693 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 1018969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018969 -389.1475 -389.1475 -444.23974 -302.4015 -218.98125 -811.33645 -389.1475 0 1019000 -389.15945 -389.15945 -24.044088 -98.738818 37.939081 -11.332528 -389.15945 0 1019100 -389.16204 -389.16204 -2.4863576 -1.9761089 -2.033071 -3.4498928 -389.16204 0 1019200 -389.16206 -389.16206 -0.68566393 -0.24953753 -1.6790752 -0.12837906 -389.16206 0 1019300 -389.16206 -389.16206 -0.66514787 -0.44776897 -0.7884511 -0.75922354 -389.16206 0 1019400 -389.16206 -389.16206 -0.62677292 -0.65182756 -0.9229112 -0.30558002 -389.16206 0 1019500 -389.16206 -389.16206 -0.40373593 -0.16178632 -0.61132755 -0.43809394 -389.16206 0 1019600 -389.16206 -389.16206 -0.062172684 -0.082610728 -0.098864832 -0.0050424911 -389.16206 0 1019700 -389.16206 -389.16206 -0.030060771 -0.038062008 -0.056246605 0.0041262982 -389.16206 0 1019800 -389.16206 -389.16206 1.9737568e-06 -2.2840654e-05 2.3185367e-06 2.6443388e-05 -389.16206 0 1019900 -389.16206 -389.16206 2.0937284e-08 -4.3617595e-06 1.1518316e-06 3.2727397e-06 -389.16206 0 1019956 -389.16206 -389.16206 -2.6236194e-08 -2.6704264e-08 -2.4279819e-08 -2.7724499e-08 -389.16206 0 Loop time of 1.00955 on 1 procs for 987 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 = -389.147504552 -389.162060118 -389.162060118 Force two-norm initial, final = 1.11001 6.00227e-11 Force max component initial, final = 0.980055 3.34958e-11 Final line search alpha, max atom move = 1 3.34958e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85965 | 0.85965 | 0.85965 | 0.0 | 85.15 Neigh | 0.036312 | 0.036312 | 0.036312 | 0.0 | 3.60 Comm | 0.028406 | 0.028406 | 0.028406 | 0.0 | 2.81 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.09 Other | | 0.08413 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 82 Dangerous builds = 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 : 1019956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019956 -389.25006 -389.25006 -397.15248 -233.33321 -200.77838 -757.34584 -389.25006 0 1020000 -389.26002 -389.26002 10.48364 32.72329 -24.35813 23.085758 -389.26002 0 1020100 -389.26104 -389.26104 -5.6368125 -5.1050293 -6.5935285 -5.2118796 -389.26104 0 1020200 -389.26105 -389.26105 -0.500304 -0.49037811 -0.52519035 -0.48534354 -389.26105 0 1020300 -389.26105 -389.26105 -0.061977008 0.0040558276 -0.19824174 0.0082548891 -389.26105 0 1020400 -389.26105 -389.26105 0.13156334 0.11917393 0.23900963 0.036506452 -389.26105 0 1020500 -389.26105 -389.26105 0.0051800111 -0.0094195903 0.051491233 -0.02653161 -389.26105 0 1020600 -389.26105 -389.26105 0.0086373683 0.011151367 -0.0088870982 0.023647836 -389.26105 0 1020700 -389.26105 -389.26105 -0.00044489801 -0.011600671 -0.00061056896 0.010876546 -389.26105 0 1020800 -389.26105 -389.26105 -0.00015021829 -0.00019858412 -0.00016414095 -8.7929791e-05 -389.26105 0 1020900 -389.26105 -389.26105 -7.8636964e-07 7.0549739e-07 -5.7737687e-07 -2.4872294e-06 -389.26105 0 1021000 -389.26105 -389.26105 -2.6277807e-08 -1.2082904e-07 7.4975437e-08 -3.2979817e-08 -389.26105 0 1021100 -389.26105 -389.26105 5.2402562e-09 3.8639899e-09 1.9683626e-09 9.888416e-09 -389.26105 0 1021136 -389.26105 -389.26105 -2.9489775e-09 -2.6399126e-09 -2.3039512e-09 -3.9030686e-09 -389.26105 0 Loop time of 1.21698 on 1 procs for 1180 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 = -389.25006433 -389.261053123 -389.261053123 Force two-norm initial, final = 1.01686 7.52233e-12 Force max component initial, final = 0.913873 4.71078e-12 Final line search alpha, max atom move = 1 4.71078e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0195 | 1.0195 | 1.0195 | 0.0 | 83.78 Neigh | 0.06194 | 0.06194 | 0.06194 | 0.0 | 5.09 Comm | 0.034819 | 0.034819 | 0.034819 | 0.0 | 2.86 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.09 Other | | 0.09933 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 136 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021136 -389.35541 -389.35541 -335.4123 -171.58327 -170.24279 -664.41082 -389.35541 0 1021200 -389.36238 -389.36238 8.1324386 7.2318374 25.951848 -8.7863695 -389.36238 0 1021300 -389.36266 -389.36266 9.2768882 4.249941 25.203026 -1.6223023 -389.36266 0 1021400 -389.3627 -389.3627 2.9126881 -1.2270289 8.6481494 1.3169438 -389.3627 0 1021500 -389.36273 -389.36273 0.52385942 2.4308178 -0.94544325 0.086203719 -389.36273 0 1021600 -389.36274 -389.36274 -0.23305748 -0.19226594 -0.24428251 -0.26262399 -389.36274 0 1021700 -389.36274 -389.36274 0.0025786415 -0.0010609065 0.0011528996 0.0076439315 -389.36274 0 1021757 -389.36274 -389.36274 3.2694648e-05 0.00019957802 -0.00058830265 0.00048680857 -389.36274 0 Loop time of 0.743028 on 1 procs for 621 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 = -389.355414452 -389.362744581 -389.362744581 Force two-norm initial, final = 0.879231 1.15007e-06 Force max component initial, final = 0.801068 7.08878e-07 Final line search alpha, max atom move = 1 7.08878e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5337 | 0.5337 | 0.5337 | 0.0 | 71.83 Neigh | 0.12976 | 0.12976 | 0.12976 | 0.0 | 17.46 Comm | 0.025797 | 0.025797 | 0.025797 | 0.0 | 3.47 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.08 Other | | 0.05305 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 292 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021757 -389.45144 -389.45144 -272.87652 -130.84828 -133.95684 -553.82445 -389.45144 0 1021800 -389.4556 -389.4556 -19.680544 -17.491404 -4.6178298 -36.932399 -389.4556 0 1021900 -389.45587 -389.45587 -3.7209055 -4.534743 -11.650307 5.0223333 -389.45587 0 1022000 -389.45589 -389.45589 -0.35239388 -0.70773454 -0.50834466 0.15889755 -389.45589 0 1022100 -389.45589 -389.45589 0.0052992675 0.049713614 0.061598018 -0.09541383 -389.45589 0 1022200 -389.45589 -389.45589 -0.0044875022 0.0023344159 -0.0077331682 -0.0080637544 -389.45589 0 1022300 -389.45589 -389.45589 -2.7253562e-05 -0.00014572838 4.9222046e-05 1.4745648e-05 -389.45589 0 1022400 -389.45589 -389.45589 -1.5365966e-06 -4.1065674e-07 -2.1375653e-06 -2.0615678e-06 -389.45589 0 1022500 -389.45589 -389.45589 -2.025071e-07 -1.1436046e-08 -2.3448815e-07 -3.6159712e-07 -389.45589 0 1022600 -389.45589 -389.45589 -3.7779907e-09 1.505325e-09 -9.7155687e-09 -3.1237282e-09 -389.45589 0 1022675 -389.45589 -389.45589 3.4410927e-10 1.3854606e-09 5.87254e-10 -9.4038683e-10 -389.45589 0 Loop time of 0.940042 on 1 procs for 918 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 = -389.451439765 -389.455887624 -389.455887624 Force two-norm initial, final = 0.725934 2.36949e-12 Force max component initial, final = 0.667327 1.66833e-12 Final line search alpha, max atom move = 1 1.66833e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79925 | 0.79925 | 0.79925 | 0.0 | 85.02 Neigh | 0.033066 | 0.033066 | 0.033066 | 0.0 | 3.52 Comm | 0.026414 | 0.026414 | 0.026414 | 0.0 | 2.81 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.10 Other | | 0.08015 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 79 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 : 1022675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022675 -389.53007 -389.53007 -215.64973 -113.31047 -96.425851 -437.21288 -389.53007 0 1022700 -389.53223 -389.53223 28.27105 -10.77186 20.881897 74.703112 -389.53223 0 1022800 -389.53249 -389.53249 -3.1039787 -15.626364 1.7418518 4.5725762 -389.53249 0 1022900 -389.5325 -389.5325 0.6723026 -0.025547586 0.67244768 1.3700077 -389.5325 0 1023000 -389.5325 -389.5325 0.3949538 0.50031656 0.55441719 0.13012765 -389.5325 0 1023100 -389.5325 -389.5325 0.32834071 0.22266175 0.42475039 0.33760999 -389.5325 0 1023200 -389.5325 -389.5325 -0.0010465217 -0.00084132265 -0.0026928691 0.00039462669 -389.5325 0 1023213 -389.5325 -389.5325 0.0012816005 0.0034577364 0.00029101978 9.604526e-05 -389.5325 0 Loop time of 0.569546 on 1 procs for 538 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 = -389.530065371 -389.532498419 -389.532498419 Force two-norm initial, final = 0.571833 6.20474e-06 Force max component initial, final = 0.526582 4.16268e-06 Final line search alpha, max atom move = 1 4.16268e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4645 | 0.4645 | 0.4645 | 0.0 | 81.56 Neigh | 0.042288 | 0.042288 | 0.042288 | 0.0 | 7.42 Comm | 0.017103 | 0.017103 | 0.017103 | 0.0 | 3.00 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.09 Other | | 0.045 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023213 -389.5867 -389.5867 -157.58157 -100.80877 -59.425872 -312.51008 -389.5867 0 1023300 -389.58779 -389.58779 -10.835319 -13.681293 -10.281224 -8.5434397 -389.58779 0 1023400 -389.58781 -389.58781 1.4603418 4.23755 -0.93775423 1.0812296 -389.58781 0 1023500 -389.58781 -389.58781 0.91802892 0.94458463 0.89922551 0.91027663 -389.58781 0 1023600 -389.58781 -389.58781 -0.26125314 -0.26613808 -0.24424525 -0.27337609 -389.58781 0 1023700 -389.58781 -389.58781 0.00073633467 0.017621289 -0.012283952 -0.0031283325 -389.58781 0 1023800 -389.58781 -389.58781 0.00013852823 0.00016918753 0.00014571628 0.00010068086 -389.58781 0 1023900 -389.58781 -389.58781 1.7160752e-06 5.8936489e-06 1.1167136e-06 -1.862137e-06 -389.58781 0 1024000 -389.58781 -389.58781 -4.0294893e-10 -2.39335e-09 2.072733e-09 -8.8822978e-10 -389.58781 0 1024072 -389.58781 -389.58781 1.4937283e-09 -2.3174305e-09 3.2240403e-09 3.5745751e-09 -389.58781 0 Loop time of 0.866356 on 1 procs for 859 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 = -389.586704289 -389.587812762 -389.587812762 Force two-norm initial, final = 0.411788 1.2486e-11 Force max component initial, final = 0.376269 4.30434e-12 Final line search alpha, max atom move = 1 4.30434e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73041 | 0.73041 | 0.73041 | 0.0 | 84.31 Neigh | 0.039289 | 0.039289 | 0.039289 | 0.0 | 4.53 Comm | 0.024665 | 0.024665 | 0.024665 | 0.0 | 2.85 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.09 Other | | 0.07103 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024072 -389.61947 -389.61947 -94.274556 -74.682418 -24.388934 -183.75232 -389.61947 0 1024100 -389.61977 -389.61977 27.734926 22.196206 41.553384 19.455187 -389.61977 0 1024200 -389.61981 -389.61981 -0.50894433 -0.13211339 -1.1106297 -0.28408992 -389.61981 0 1024300 -389.61981 -389.61981 -0.93090594 0.437483 -1.7489882 -1.4812127 -389.61981 0 1024400 -389.61982 -389.61982 -0.69620465 -1.0731875 0.077732539 -1.093159 -389.61982 0 1024500 -389.61982 -389.61982 0.22928686 0.2331413 0.27025102 0.18446826 -389.61982 0 1024591 -389.61982 -389.61982 -0.025279396 -0.02691296 -0.032633272 -0.016291957 -389.61982 0 Loop time of 0.52866 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 = -389.619468951 -389.619815214 -389.619815214 Force two-norm initial, final = 0.245679 5.92488e-05 Force max component initial, final = 0.221194 3.92752e-05 Final line search alpha, max atom move = 1 3.92752e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44238 | 0.44238 | 0.44238 | 0.0 | 83.68 Neigh | 0.026837 | 0.026837 | 0.026837 | 0.0 | 5.08 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 2.91 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.09 Other | | 0.04346 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19592 ave 19592 max 19592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19592 Ave neighs/atom = 168.897 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 : 1024591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024591 -389.62898 -389.62898 -30.960997 -39.803979 6.4762249 -59.555238 -389.62898 0 1024600 -389.629 -389.629 24.305033 37.644147 4.7619676 30.508983 -389.629 0 1024700 -389.62901 -389.62901 1.1696104 2.2455243 0.49997232 0.76333457 -389.62901 0 1024800 -389.62901 -389.62901 0.73496029 0.16059907 0.48555388 1.5587279 -389.62901 0 1024900 -389.62901 -389.62901 0.4165938 -0.22977582 0.49075936 0.98879788 -389.62901 0 1025000 -389.62901 -389.62901 0.10167016 0.1926424 0.13572488 -0.023356816 -389.62901 0 1025100 -389.62901 -389.62901 0.12283502 0.092685108 0.18253892 0.093281027 -389.62901 0 1025200 -389.62901 -389.62901 0.0053358084 0.0038474327 0.010593744 0.0015662483 -389.62901 0 1025300 -389.62901 -389.62901 -0.0016743607 -0.0026629999 -0.0017975889 -0.00056249344 -389.62901 0 1025400 -389.62901 -389.62901 -8.3805371e-07 -8.3447655e-07 -8.5926602e-07 -8.2041857e-07 -389.62901 0 1025500 -389.62901 -389.62901 -3.4936033e-08 9.6313952e-09 -8.8646069e-08 -2.5793425e-08 -389.62901 0 1025526 -389.62901 -389.62901 1.404671e-09 8.9378507e-10 2.7168133e-10 3.0485467e-09 -389.62901 0 Loop time of 0.930553 on 1 procs for 935 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 = -389.628976251 -389.629007659 -389.629007659 Force two-norm initial, final = 0.0876523 5.37798e-12 Force max component initial, final = 0.0716812 3.66933e-12 Final line search alpha, max atom move = 1 3.66933e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81568 | 0.81568 | 0.81568 | 0.0 | 87.66 Neigh | 0.0083988 | 0.0083988 | 0.0083988 | 0.0 | 0.90 Comm | 0.0257 | 0.0257 | 0.0257 | 0.0 | 2.76 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.09 Other | | 0.07969 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 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 : 1025526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025526 -389.61801 -389.61801 27.852265 -2.453463 31.575122 54.435137 -389.61801 0 1025600 -389.61805 -389.61805 -1.1512571 -1.1633403 -2.3779305 0.087499635 -389.61805 0 1025700 -389.61805 -389.61805 -0.36780189 -0.74707798 0.28507967 -0.64140735 -389.61805 0 1025800 -389.61805 -389.61805 -0.69784474 -0.93107927 -0.14873829 -1.0137167 -389.61805 0 1025900 -389.61805 -389.61805 0.078698635 0.28819038 -0.010352151 -0.041742326 -389.61805 0 1026000 -389.61805 -389.61805 0.041005689 0.064442984 0.014385012 0.044189072 -389.61805 0 1026100 -389.61805 -389.61805 1.1223682e-05 -1.153221e-05 -0.00011191597 0.00015711923 -389.61805 0 1026200 -389.61805 -389.61805 3.6313976e-07 -2.089809e-07 6.5430966e-07 6.440905e-07 -389.61805 0 1026300 -389.61805 -389.61805 -2.1453234e-09 2.8676864e-08 -7.3657173e-08 3.8544339e-08 -389.61805 0 1026355 -389.61805 -389.61805 5.7309067e-09 6.2703519e-09 4.9323109e-09 5.9900573e-09 -389.61805 0 Loop time of 0.809734 on 1 procs for 829 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 = -389.618013207 -389.61804853 -389.61804853 Force two-norm initial, final = 0.0776854 1.31449e-11 Force max component initial, final = 0.065516 7.54729e-12 Final line search alpha, max atom move = 1 7.54729e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70992 | 0.70992 | 0.70992 | 0.0 | 87.67 Neigh | 0.0070996 | 0.0070996 | 0.0070996 | 0.0 | 0.88 Comm | 0.0218 | 0.0218 | 0.0218 | 0.0 | 2.69 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.10 Other | | 0.06995 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1026355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026355 -389.59097 -389.59097 79.060761 33.101235 49.655357 154.42569 -389.59097 0 1026400 -389.5912 -389.5912 -1.0989738 -1.1374466 -1.1112416 -1.0482333 -389.5912 0 1026500 -389.59121 -389.59121 0.17116553 0.15683715 0.2284808 0.12817864 -389.59121 0 1026600 -389.59121 -389.59121 0.027586691 0.0030383549 0.043511199 0.036210518 -389.59121 0 1026700 -389.59121 -389.59121 0.010874202 0.0041070817 0.028895299 -0.00037977426 -389.59121 0 1026800 -389.59121 -389.59121 4.7863121e-06 4.9535064e-05 1.8301637e-05 -5.3477765e-05 -389.59121 0 1026900 -389.59121 -389.59121 3.5299047e-08 3.2739168e-08 5.5943898e-08 1.7214075e-08 -389.59121 0 1027000 -389.59121 -389.59121 9.0923964e-09 7.4162454e-09 6.1429359e-09 1.3718008e-08 -389.59121 0 1027005 -389.59121 -389.59121 -9.0044594e-10 5.172197e-09 1.3516352e-10 -8.0086984e-09 -389.59121 0 Loop time of 0.670607 on 1 procs for 650 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 = -389.590966394 -389.591207106 -389.591207106 Force two-norm initial, final = 0.203511 1.22626e-11 Force max component initial, final = 0.185867 9.63881e-12 Final line search alpha, max atom move = 1 9.63881e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57623 | 0.57623 | 0.57623 | 0.0 | 85.93 Neigh | 0.015546 | 0.015546 | 0.015546 | 0.0 | 2.32 Comm | 0.018496 | 0.018496 | 0.018496 | 0.0 | 2.76 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.10 Other | | 0.05954 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1027005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027005 -389.55318 -389.55318 120.23896 63.500067 59.974417 237.2424 -389.55318 0 1027100 -389.55372 -389.55372 6.7076336 5.5799285 7.9088386 6.6341337 -389.55372 0 1027200 -389.55372 -389.55372 -0.57535657 -0.69363212 -0.58918427 -0.44325332 -389.55372 0 1027300 -389.55372 -389.55372 -0.082931066 -0.27477391 -0.26002447 0.28600518 -389.55372 0 1027400 -389.55372 -389.55372 0.078652684 0.074462054 0.085751098 0.075744899 -389.55372 0 1027500 -389.55372 -389.55372 -0.0064908643 -0.0061960267 -0.010254391 -0.0030221752 -389.55372 0 1027600 -389.55372 -389.55372 -0.00048187947 -0.00038498062 -0.00024387069 -0.00081678709 -389.55372 0 1027665 -389.55372 -389.55372 2.4766223e-05 2.2877855e-05 4.7359144e-05 4.0616712e-06 -389.55372 0 Loop time of 0.653487 on 1 procs for 660 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 = -389.553178843 -389.553722046 -389.553722046 Force two-norm initial, final = 0.309971 6.8499e-08 Force max component initial, final = 0.285576 5.70213e-08 Final line search alpha, max atom move = 1 5.70213e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55879 | 0.55879 | 0.55879 | 0.0 | 85.51 Neigh | 0.021129 | 0.021129 | 0.021129 | 0.0 | 3.23 Comm | 0.01876 | 0.01876 | 0.01876 | 0.0 | 2.87 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.10 Other | | 0.05406 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 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 : 1027665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027665 -389.51027 -389.51027 148.885 85.188078 62.095432 299.37149 -389.51027 0 1027700 -389.51102 -389.51102 -20.593736 -31.29425 -13.818397 -16.66856 -389.51102 0 1027800 -389.51111 -389.51111 -0.31987561 -1.5283098 1.1384733 -0.56979028 -389.51111 0 1027900 -389.51111 -389.51111 1.0225092 0.51583621 0.58761782 1.9640735 -389.51111 0 1028000 -389.51111 -389.51111 0.17784456 -0.14719294 0.26306045 0.41766617 -389.51111 0 1028100 -389.51111 -389.51111 0.073236466 -0.079120367 0.065685201 0.23314456 -389.51111 0 1028200 -389.51111 -389.51111 0.0063281615 0.016576383 -0.0035344584 0.0059425599 -389.51111 0 1028300 -389.51111 -389.51111 0.0015894592 0.0028352529 0.001403992 0.00052913274 -389.51111 0 1028400 -389.51111 -389.51111 7.9600405e-06 -0.00018619096 0.00019873928 1.1331807e-05 -389.51111 0 1028500 -389.51111 -389.51111 -5.5628223e-09 1.2186591e-08 -3.6234744e-09 -2.5251584e-08 -389.51111 0 1028569 -389.51111 -389.51111 -2.1483687e-09 1.1522473e-09 -5.7121743e-09 -1.885179e-09 -389.51111 0 Loop time of 0.928135 on 1 procs for 904 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 = -389.510265549 -389.511107503 -389.511107503 Force two-norm initial, final = 0.388355 1.24202e-11 Force max component initial, final = 0.360423 6.87939e-12 Final line search alpha, max atom move = 1 6.87939e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78761 | 0.78761 | 0.78761 | 0.0 | 84.86 Neigh | 0.032684 | 0.032684 | 0.032684 | 0.0 | 3.52 Comm | 0.02712 | 0.02712 | 0.02712 | 0.0 | 2.92 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.09 Other | | 0.07969 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1028569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028569 -389.46743 -389.46743 163.58829 95.704649 57.657341 337.40288 -389.46743 0 1028600 -389.46833 -389.46833 -9.9191697 12.074482 6.5313509 -48.363342 -389.46833 0 1028700 -389.46847 -389.46847 -0.038683763 0.062089046 0.36058093 -0.53872127 -389.46847 0 1028800 -389.46847 -389.46847 -0.093579005 -0.40740561 -0.7754215 0.90209009 -389.46847 0 1028900 -389.46847 -389.46847 0.11384125 0.12834768 0.081647332 0.13152875 -389.46847 0 1029000 -389.46847 -389.46847 -0.002210457 -0.0040035351 -0.0020420793 -0.00058575669 -389.46847 0 1029082 -389.46847 -389.46847 -0.0033514708 -0.0022546824 -0.0086983424 0.00089861251 -389.46847 0 Loop time of 0.538728 on 1 procs for 513 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 = -389.467427567 -389.468469112 -389.468469112 Force two-norm initial, final = 0.434079 1.14081e-05 Force max component initial, final = 0.406297 1.04788e-05 Final line search alpha, max atom move = 1 1.04788e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44395 | 0.44395 | 0.44395 | 0.0 | 82.41 Neigh | 0.034293 | 0.034293 | 0.034293 | 0.0 | 6.37 Comm | 0.015866 | 0.015866 | 0.015866 | 0.0 | 2.95 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.10 Other | | 0.044 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029082 -389.42889 -389.42889 165.11482 94.30537 49.880417 351.15867 -389.42889 0 1029100 -389.42967 -389.42967 33.500447 58.063542 26.788231 15.649566 -389.42967 0 1029200 -389.42997 -389.42997 3.7819402 1.7922676 5.7746721 3.778881 -389.42997 0 1029300 -389.42998 -389.42998 -1.1665833 -0.30989676 -2.6181444 -0.57170877 -389.42998 0 1029400 -389.42998 -389.42998 -0.12507314 -0.033842099 -0.19043454 -0.15094277 -389.42998 0 1029500 -389.42998 -389.42998 -0.03696452 0.12703564 -0.30184231 0.06391311 -389.42998 0 1029600 -389.42998 -389.42998 -0.001943142 0.0001811002 -0.0043688042 -0.001641722 -389.42998 0 1029700 -389.42998 -389.42998 -0.0017858518 0.0073487689 -0.01257635 -0.00012997421 -389.42998 0 1029800 -389.42998 -389.42998 0.0005016205 0.00061910419 0.0012449444 -0.0003591871 -389.42998 0 1029900 -389.42998 -389.42998 -3.2853696e-07 4.5649877e-07 -2.5227594e-06 1.0806498e-06 -389.42998 0 1030000 -389.42998 -389.42998 -3.619174e-08 -8.930983e-09 -4.2767381e-08 -5.6876855e-08 -389.42998 0 1030100 -389.42998 -389.42998 1.5834514e-08 3.3899561e-08 3.2972814e-08 -1.9368833e-08 -389.42998 0 1030121 -389.42998 -389.42998 2.7765267e-09 2.4568378e-09 4.0012749e-09 1.8714676e-09 -389.42998 0 Loop time of 1.02069 on 1 procs for 1039 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428894052 -389.42997775 -389.42997775 Force two-norm initial, final = 0.447361 6.87802e-12 Force max component initial, final = 0.422967 4.82166e-12 Final line search alpha, max atom move = 1 4.82166e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86983 | 0.86983 | 0.86983 | 0.0 | 85.22 Neigh | 0.034634 | 0.034634 | 0.034634 | 0.0 | 3.39 Comm | 0.029133 | 0.029133 | 0.029133 | 0.0 | 2.85 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.03 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.09 Other | | 0.08587 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1030121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030121 -389.39759 -389.39759 154.0183 80.163093 40.70792 341.18389 -389.39759 0 1030200 -389.3985 -389.3985 -5.6860551 -3.3028299 -9.6376578 -4.1176777 -389.3985 0 1030300 -389.39855 -389.39855 -0.688269 -0.28642206 -1.6020926 -0.17629234 -389.39855 0 1030400 -389.39855 -389.39855 -0.017787083 -0.0086855691 -0.032359674 -0.012316005 -389.39855 0 1030500 -389.39855 -389.39855 0.00020439363 0.00042923854 -7.3049471e-05 0.00025699183 -389.39855 0 1030600 -389.39855 -389.39855 -5.4679736e-06 4.3256132e-07 -3.7282983e-06 -1.3108184e-05 -389.39855 0 1030688 -389.39855 -389.39855 5.7571283e-09 1.4113745e-08 5.2782729e-09 -2.1206325e-09 -389.39855 0 Loop time of 0.56567 on 1 procs for 567 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 = -389.397591597 -389.398548508 -389.398548508 Force two-norm initial, final = 0.429182 3.86741e-11 Force max component initial, final = 0.411059 1.7008e-11 Final line search alpha, max atom move = 1 1.7008e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46772 | 0.46772 | 0.46772 | 0.0 | 82.68 Neigh | 0.034178 | 0.034178 | 0.034178 | 0.0 | 6.04 Comm | 0.016794 | 0.016794 | 0.016794 | 0.0 | 2.97 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.09 Other | | 0.04638 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1030688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030688 -389.37512 -389.37512 134.95929 57.899682 34.111954 312.86623 -389.37512 0 1030700 -389.37558 -389.37558 -53.175687 -34.29058 -42.945268 -82.291212 -389.37558 0 1030800 -389.37585 -389.37585 -2.0340877 -10.14691 0.37813255 3.6665147 -389.37585 0 1030900 -389.37585 -389.37585 0.057962113 0.2751245 -0.20794042 0.10670226 -389.37585 0 1031000 -389.37585 -389.37585 -0.021962015 -0.16090406 0.28165366 -0.18663564 -389.37585 0 1031100 -389.37585 -389.37585 0.22683743 0.32998597 0.30039442 0.050131904 -389.37585 0 1031200 -389.37585 -389.37585 -0.0051097354 -0.0010651132 -0.0066762824 -0.0075878107 -389.37585 0 1031300 -389.37585 -389.37585 -0.0016745732 -0.00024893778 0.0019168413 -0.0066916232 -389.37585 0 1031400 -389.37585 -389.37585 -5.1299019e-06 4.1791656e-05 -0.00026236806 0.0002051867 -389.37585 0 1031494 -389.37585 -389.37585 0.00016298306 9.5137476e-05 0.00023093727 0.00016287443 -389.37585 0 Loop time of 0.809817 on 1 procs for 806 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 = -389.375122226 -389.375847337 -389.375847337 Force two-norm initial, final = 0.38837 3.60068e-07 Force max component initial, final = 0.377037 2.78413e-07 Final line search alpha, max atom move = 1 2.78413e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69065 | 0.69065 | 0.69065 | 0.0 | 85.28 Neigh | 0.026337 | 0.026337 | 0.026337 | 0.0 | 3.25 Comm | 0.022686 | 0.022686 | 0.022686 | 0.0 | 2.80 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.10 Other | | 0.06921 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1031494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031494 -389.36204 -389.36204 110.32868 30.151863 30.526496 270.30768 -389.36204 0 1031500 -389.36228 -389.36228 -76.711549 -111.66658 -80.166559 -38.301509 -389.36228 0 1031600 -389.36248 -389.36248 5.9793282 5.5564548 -1.9857661 14.367296 -389.36248 0 1031700 -389.3625 -389.3625 1.9063253 0.19606494 5.0525266 0.47038431 -389.3625 0 1031800 -389.36251 -389.36251 1.9829147 4.3548604 -0.26125144 1.8551351 -389.36251 0 1031900 -389.36251 -389.36251 -0.02925012 0.28311515 -0.21375729 -0.15710822 -389.36251 0 1032000 -389.36251 -389.36251 0.014871329 0.04018966 0.011618763 -0.0071944365 -389.36251 0 1032100 -389.36251 -389.36251 -0.0001710779 -0.0028004417 0.0013436462 0.00094356173 -389.36251 0 1032200 -389.36251 -389.36251 0.00021077767 0.00021081882 0.00021883304 0.00020268114 -389.36251 0 1032300 -389.36251 -389.36251 4.9181636e-08 -3.9810738e-07 -1.2576572e-07 6.7141801e-07 -389.36251 0 1032400 -389.36251 -389.36251 1.2065248e-07 1.2074733e-07 9.4415603e-08 1.4679452e-07 -389.36251 0 1032466 -389.36251 -389.36251 4.1720739e-09 2.0592402e-08 6.7417145e-09 -1.4817895e-08 -389.36251 0 Loop time of 0.994965 on 1 procs for 972 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 = -389.362040014 -389.362509387 -389.362509387 Force two-norm initial, final = 0.331521 3.20032e-11 Force max component initial, final = 0.325823 2.48268e-11 Final line search alpha, max atom move = 1 2.48268e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82464 | 0.82464 | 0.82464 | 0.0 | 82.88 Neigh | 0.056901 | 0.056901 | 0.056901 | 0.0 | 5.72 Comm | 0.029614 | 0.029614 | 0.029614 | 0.0 | 2.98 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.09 Other | | 0.08268 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032466 -389.35808 -389.35808 82.204412 -0.57620122 29.032023 218.15741 -389.35808 0 1032500 -389.3583 -389.3583 0.58079694 -5.4908036 -0.088355168 7.3215496 -389.3583 0 1032600 -389.35834 -389.35834 1.6320553 4.152749 -0.39832788 1.1417449 -389.35834 0 1032700 -389.35834 -389.35834 1.4444993 -0.72451628 2.312054 2.7459603 -389.35834 0 1032800 -389.35835 -389.35835 0.8199189 1.8825765 0.50707304 0.070107182 -389.35835 0 1032900 -389.35835 -389.35835 -0.30437428 -0.32751807 -0.34037938 -0.24522538 -389.35835 0 1033000 -389.35835 -389.35835 0.083060801 0.024103826 0.11413937 0.11093921 -389.35835 0 1033100 -389.35835 -389.35835 -0.081093207 -0.13200629 -0.052228377 -0.059044951 -389.35835 0 1033200 -389.35835 -389.35835 8.2351208e-05 -0.0029961095 0.00065769573 0.0025854674 -389.35835 0 1033300 -389.35835 -389.35835 -4.7300381e-06 -1.2885e-05 8.6912258e-05 -8.8217372e-05 -389.35835 0 1033400 -389.35835 -389.35835 -8.3799928e-08 -1.35264e-06 -7.4961381e-08 1.1762016e-06 -389.35835 0 1033500 -389.35835 -389.35835 3.0243257e-09 6.0725048e-10 -2.1101582e-09 1.0575885e-08 -389.35835 0 1033600 -389.35835 -389.35835 -8.833617e-09 -4.117079e-09 -1.7396503e-08 -4.9872693e-09 -389.35835 0 1033615 -389.35835 -389.35835 1.330264e-09 1.3260396e-10 1.3907217e-09 2.4674663e-09 -389.35835 0 Loop time of 1.12404 on 1 procs for 1149 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 = -389.358082099 -389.358347558 -389.358347558 Force two-norm initial, final = 0.266551 4.50169e-12 Force max component initial, final = 0.263011 2.97439e-12 Final line search alpha, max atom move = 1 2.97439e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96388 | 0.96388 | 0.96388 | 0.0 | 85.75 Neigh | 0.025291 | 0.025291 | 0.025291 | 0.0 | 2.25 Comm | 0.03279 | 0.03279 | 0.03279 | 0.0 | 2.92 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.10 Other | | 0.1007 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 1033615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033615 -389.36237 -389.36237 52.720961 -31.18533 27.959689 161.38852 -389.36237 0 1033700 -389.36253 -389.36253 5.2381091 7.6930355 2.5394141 5.4818778 -389.36253 0 1033800 -389.36253 -389.36253 -0.036028112 -0.056233238 -0.038955777 -0.01289532 -389.36253 0 1033900 -389.36253 -389.36253 -0.0023272585 -0.0029478361 -0.0027666876 -0.0012672519 -389.36253 0 1034000 -389.36253 -389.36253 1.9474354e-07 -5.8218955e-05 -9.9668754e-06 6.8770061e-05 -389.36253 0 1034072 -389.36253 -389.36253 -1.2471293e-09 -8.3032648e-09 -2.3313825e-09 6.8932593e-09 -389.36253 0 Loop time of 0.473069 on 1 procs for 457 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 = -389.362374308 -389.362527562 -389.362527562 Force two-norm initial, final = 0.203153 5.51222e-11 Force max component initial, final = 0.194597 1.41608e-11 Final line search alpha, max atom move = 1 1.41608e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40041 | 0.40041 | 0.40041 | 0.0 | 84.64 Neigh | 0.015927 | 0.015927 | 0.015927 | 0.0 | 3.37 Comm | 0.013814 | 0.013814 | 0.013814 | 0.0 | 2.92 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.10 Other | | 0.04232 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1034072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034072 -389.37351 -389.37351 24.513924 -57.835739 26.318488 105.05902 -389.37351 0 1034100 -389.37363 -389.37363 13.238172 18.697086 6.1871245 14.830306 -389.37363 0 1034200 -389.37364 -389.37364 0.022121301 0.049093031 0.023243999 -0.0059731277 -389.37364 0 1034300 -389.37364 -389.37364 0.008240301 0.0035302786 0.024877519 -0.0036868948 -389.37364 0 1034400 -389.37364 -389.37364 3.4033989e-05 0.00015177984 -0.00025061976 0.00020094189 -389.37364 0 1034500 -389.37364 -389.37364 2.8516068e-07 2.1964383e-07 2.1811297e-07 4.1772524e-07 -389.37364 0 1034600 -389.37364 -389.37364 -3.1798316e-09 -2.2973467e-09 -2.8139646e-09 -4.4281835e-09 -389.37364 0 1034696 -389.37364 -389.37364 -4.5791272e-09 -3.0526623e-09 -4.8473109e-09 -5.8374084e-09 -389.37364 0 Loop time of 0.587839 on 1 procs for 624 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 = -389.373512517 -389.373638226 -389.373638226 Force two-norm initial, final = 0.152765 1.00009e-11 Force max component initial, final = 0.126687 7.03844e-12 Final line search alpha, max atom move = 1 7.03844e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51049 | 0.51049 | 0.51049 | 0.0 | 86.84 Neigh | 0.0077357 | 0.0077357 | 0.0077357 | 0.0 | 1.32 Comm | 0.01705 | 0.01705 | 0.01705 | 0.0 | 2.90 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.10 Other | | 0.05187 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 1034696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034696 -389.38949 -389.38949 0.83266759 -76.423686 24.996349 53.92534 -389.38949 0 1034700 -389.38962 -389.38962 4.4703473 6.8951147 -12.798428 19.314355 -389.38962 0 1034800 -389.38963 -389.38963 0.18450203 0.23855827 -0.051430173 0.36637798 -389.38963 0 1034900 -389.38963 -389.38963 0.26234474 0.10862636 0.38513115 0.29327669 -389.38963 0 1035000 -389.38963 -389.38963 0.19224324 0.23156556 0.12351229 0.22165186 -389.38963 0 1035100 -389.38963 -389.38963 -0.00011947274 0.0015295076 0.00051334196 -0.0024012678 -389.38963 0 1035200 -389.38963 -389.38963 1.0371994e-05 -3.6778757e-05 1.5062026e-05 5.2832713e-05 -389.38963 0 1035300 -389.38963 -389.38963 5.1591368e-07 -2.2481194e-07 -2.2963451e-06 4.068898e-06 -389.38963 0 1035400 -389.38963 -389.38963 4.8584998e-09 1.6063693e-08 -3.4339912e-09 1.9457977e-09 -389.38963 0 1035422 -389.38963 -389.38963 -6.4293457e-10 -1.1551228e-09 -2.1194504e-09 1.3457694e-09 -389.38963 0 Loop time of 0.671024 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 = -389.389489931 -389.389630625 -389.389630625 Force two-norm initial, final = 0.124704 7.04214e-12 Force max component initial, final = 0.0921601 2.55571e-12 Final line search alpha, max atom move = 1 2.55571e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5905 | 0.5905 | 0.5905 | 0.0 | 88.00 Neigh | 0.003149 | 0.003149 | 0.003149 | 0.0 | 0.47 Comm | 0.018436 | 0.018436 | 0.018436 | 0.0 | 2.75 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.10 Other | | 0.0581 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 1035422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035422 -389.4076 -389.4076 -16.886477 -86.255176 24.409269 11.186478 -389.4076 0 1035500 -389.40776 -389.40776 -0.9900767 -0.70356231 -1.9398969 -0.3267709 -389.40776 0 1035600 -389.40776 -389.40776 -0.092574183 -0.098606986 -0.18478517 0.0056696046 -389.40776 0 1035700 -389.40776 -389.40776 -0.045281589 -0.012924512 -0.10914646 -0.013773791 -389.40776 0 1035800 -389.40776 -389.40776 0.00014977092 0.0018453714 -0.0019282447 0.00053218603 -389.40776 0 1035900 -389.40776 -389.40776 -3.9621878e-06 -4.1259267e-06 -3.7589875e-06 -4.0016493e-06 -389.40776 0 1035996 -389.40776 -389.40776 -1.1261413e-08 -1.2211437e-08 7.5568677e-09 -2.912967e-08 -389.40776 0 Loop time of 0.542781 on 1 procs for 574 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 = -389.407604888 -389.40775516 -389.40775516 Force two-norm initial, final = 0.117776 4.32443e-11 Force max component initial, final = 0.104015 3.51254e-11 Final line search alpha, max atom move = 1 3.51254e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47423 | 0.47423 | 0.47423 | 0.0 | 87.37 Neigh | 0.0058496 | 0.0058496 | 0.0058496 | 0.0 | 1.08 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 2.74 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.10 Other | | 0.04718 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1035996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035996 -389.42448 -389.42448 -25.711131 -85.177078 26.083548 -18.039864 -389.42448 0 1036000 -389.42453 -389.42453 -122.1551 -45.112559 -198.39714 -122.9556 -389.42453 0 1036100 -389.42461 -389.42461 0.27677532 -0.052509711 0.60246081 0.28037486 -389.42461 0 1036200 -389.42461 -389.42461 0.010240553 0.016212952 0.024492382 -0.0099836756 -389.42461 0 1036300 -389.42461 -389.42461 0.026559198 0.040386777 0.093708041 -0.054417223 -389.42461 0 1036400 -389.42461 -389.42461 1.0065341e-05 -4.2021827e-05 0.00010242318 -3.0205325e-05 -389.42461 0 1036500 -389.42461 -389.42461 1.6626712e-06 5.1137508e-06 -1.2350848e-06 1.1093476e-06 -389.42461 0 1036600 -389.42461 -389.42461 6.7827941e-09 -8.073167e-08 4.2137833e-08 5.8942219e-08 -389.42461 0 1036668 -389.42461 -389.42461 -1.01731e-09 1.6128104e-09 -1.6424413e-09 -3.0222991e-09 -389.42461 0 Loop time of 0.632983 on 1 procs for 672 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 = -389.424484921 -389.424608714 -389.424608714 Force two-norm initial, final = 0.116329 5.51723e-12 Force max component initial, final = 0.102712 3.64433e-12 Final line search alpha, max atom move = 1 3.64433e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55764 | 0.55764 | 0.55764 | 0.0 | 88.10 Neigh | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 0.24 Comm | 0.01772 | 0.01772 | 0.01772 | 0.0 | 2.80 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.10 Other | | 0.05538 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036668 -389.4363 -389.4363 -22.474998 -71.011046 31.784077 -28.198024 -389.4363 0 1036700 -389.43636 -389.43636 -1.1270482 -3.7377514 1.0776453 -0.72103863 -389.43636 0 1036800 -389.43636 -389.43636 -0.72802066 -0.066013062 -1.4491839 -0.66886502 -389.43636 0 1036900 -389.43636 -389.43636 -0.15018512 -0.19808407 -0.30829275 0.055821446 -389.43636 0 1037000 -389.43636 -389.43636 -0.037518716 -0.00041454346 -0.02350427 -0.088637333 -389.43636 0 1037100 -389.43636 -389.43636 -5.1613792e-05 0.0001370504 -0.0002305011 -6.139068e-05 -389.43636 0 1037200 -389.43636 -389.43636 -4.7229253e-06 -3.9448342e-06 -4.1006993e-06 -6.1232425e-06 -389.43636 0 1037296 -389.43636 -389.43636 1.9887356e-08 2.4088498e-08 3.1447253e-08 4.1263157e-09 -389.43636 0 Loop time of 0.628239 on 1 procs for 628 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 = -389.436296786 -389.436358639 -389.436358639 Force two-norm initial, final = 0.103055 7.90824e-11 Force max component initial, final = 0.0856259 3.79151e-11 Final line search alpha, max atom move = 1 3.79151e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55285 | 0.55285 | 0.55285 | 0.0 | 88.00 Neigh | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 0.24 Comm | 0.017186 | 0.017186 | 0.017186 | 0.0 | 2.74 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.10 Other | | 0.05595 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037296 -389.43911 -389.43911 -8.165706 -47.661094 41.833726 -18.66975 -389.43911 0 1037300 -389.43911 -389.43911 -24.531326 -23.576694 -23.427186 -26.5901 -389.43911 0 1037400 -389.43912 -389.43912 -0.085427129 0.16691759 -0.20737601 -0.21582297 -389.43912 0 1037500 -389.43912 -389.43912 -0.043887141 -0.090012066 -0.085384173 0.043734816 -389.43912 0 1037600 -389.43912 -389.43912 -0.0049512005 -0.0085611697 -0.019474732 0.0131823 -389.43912 0 1037700 -389.43912 -389.43912 -0.0022792532 -0.0023338655 -0.0021820507 -0.0023218435 -389.43912 0 1037800 -389.43912 -389.43912 -2.5867071e-06 -3.0448e-06 -3.3858798e-06 -1.3294414e-06 -389.43912 0 1037900 -389.43912 -389.43912 -2.1986818e-08 -3.547319e-08 -5.5608163e-09 -2.4926448e-08 -389.43912 0 1038000 -389.43912 -389.43912 1.2859426e-08 2.126475e-08 2.3005102e-08 -5.6915731e-09 -389.43912 0 1038026 -389.43912 -389.43912 5.5932025e-09 3.7141469e-10 1.7005934e-08 -5.9774151e-10 -389.43912 0 Loop time of 0.67265 on 1 procs for 730 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439107916 -389.439116214 -389.439116214 Force two-norm initial, final = 0.0798956 2.18237e-11 Force max component initial, final = 0.0574681 2.05033e-11 Final line search alpha, max atom move = 1 2.05033e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59327 | 0.59327 | 0.59327 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018263 | 0.018263 | 0.018263 | 0.0 | 2.72 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.10 Other | | 0.06027 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1038026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038026 -389.42937 -389.42937 15.215314 -20.738834 56.294581 10.090193 -389.42937 0 1038100 -389.42941 -389.42941 0.2744958 0.01585019 0.85398919 -0.046351968 -389.42941 0 1038200 -389.42941 -389.42941 0.4126625 0.50472743 0.59938572 0.13387434 -389.42941 0 1038300 -389.42941 -389.42941 0.18109249 0.093746584 0.21941124 0.23011965 -389.42941 0 1038400 -389.42941 -389.42941 0.012487976 0.033046504 0.019982629 -0.015565206 -389.42941 0 1038500 -389.42941 -389.42941 1.5093165e-06 3.1057331e-06 -0.00020109612 0.00020251833 -389.42941 0 1038600 -389.42941 -389.42941 4.0562009e-08 -5.0797434e-06 -2.4265828e-06 7.6280122e-06 -389.42941 0 1038700 -389.42941 -389.42941 -8.3652308e-08 -3.5693897e-08 -2.0036969e-07 -1.4893334e-08 -389.42941 0 1038800 -389.42941 -389.42941 -2.8718657e-08 -1.1409601e-08 -6.2713784e-08 -1.2032586e-08 -389.42941 0 1038820 -389.42941 -389.42941 -4.2976924e-09 -1.4638362e-09 -1.0498673e-08 -9.3056767e-10 -389.42941 0 Loop time of 0.73471 on 1 procs for 794 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 = -389.42937148 -389.42941126 -389.42941126 Force two-norm initial, final = 0.0765552 1.35857e-11 Force max component initial, final = 0.0678771 1.26581e-11 Final line search alpha, max atom move = 1 1.26581e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64671 | 0.64671 | 0.64671 | 0.0 | 88.02 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.10 Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 2.71 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.10 Other | | 0.06639 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1038820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038820 -389.40447 -389.40447 44.900212 3.0342998 74.780577 56.885759 -389.40447 0 1038900 -389.40473 -389.40473 6.9242829 8.0493751 7.1387661 5.5847076 -389.40473 0 1039000 -389.40473 -389.40473 -0.21374525 -0.28794046 -0.16991719 -0.18337808 -389.40473 0 1039100 -389.40473 -389.40473 -0.027840356 -0.11412866 0.013303571 0.017304018 -389.40473 0 1039200 -389.40473 -389.40473 -0.0031629717 0.063218504 -0.033421878 -0.039285541 -389.40473 0 1039300 -389.40473 -389.40473 -8.0492658e-05 -7.2602086e-05 -0.00014251613 -2.635976e-05 -389.40473 0 1039400 -389.40473 -389.40473 -2.8816783e-06 -1.7550354e-05 -5.6577818e-06 1.4563101e-05 -389.40473 0 1039500 -389.40473 -389.40473 -4.4261269e-08 -2.3381911e-08 -1.1123833e-07 1.8364353e-09 -389.40473 0 1039547 -389.40473 -389.40473 -4.5536774e-09 1.2834766e-08 -1.4864788e-08 -1.163101e-08 -389.40473 0 Loop time of 0.67483 on 1 procs for 727 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404471933 -389.404728536 -389.404728536 Force two-norm initial, final = 0.125684 2.88303e-11 Force max component initial, final = 0.0901689 1.79234e-11 Final line search alpha, max atom move = 1 1.79234e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58773 | 0.58773 | 0.58773 | 0.0 | 87.09 Neigh | 0.0081334 | 0.0081334 | 0.0081334 | 0.0 | 1.21 Comm | 0.01873 | 0.01873 | 0.01873 | 0.0 | 2.78 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.10 Other | | 0.0594 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 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 : 1039547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039547 -389.36326 -389.36326 78.082008 17.565871 96.343956 120.3362 -389.36326 0 1039600 -389.36402 -389.36402 3.0505782 2.9420509 0.76490303 5.4447807 -389.36402 0 1039700 -389.36403 -389.36403 0.99309108 -0.0036545298 0.038543172 2.9443846 -389.36403 0 1039800 -389.36403 -389.36403 2.3350642 0.71923015 2.5516133 3.7343492 -389.36403 0 1039900 -389.36403 -389.36403 4.8842569 -0.31941287 9.6223584 5.3498252 -389.36403 0 1040000 -389.36404 -389.36404 0.065137244 0.035615644 0.091044688 0.0687514 -389.36404 0 1040100 -389.36404 -389.36404 0.041290803 0.044000877 0.029866109 0.050005425 -389.36404 0 1040200 -389.36404 -389.36404 0.052874178 0.049957917 0.0619036 0.046761016 -389.36404 0 1040300 -389.36404 -389.36404 -0.00012434241 -0.00021777786 -0.00020185127 4.6601907e-05 -389.36404 0 1040400 -389.36404 -389.36404 -1.5783871e-08 -3.102582e-08 1.3556721e-08 -2.9882516e-08 -389.36404 0 1040500 -389.36404 -389.36404 7.9151448e-09 1.1551568e-08 6.6842833e-09 5.5095831e-09 -389.36404 0 1040534 -389.36404 -389.36404 -7.1735608e-09 -1.7994751e-08 -1.4039722e-08 1.0513791e-08 -389.36404 0 Loop time of 0.948603 on 1 procs for 987 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 = -389.363260209 -389.364035835 -389.364035835 Force two-norm initial, final = 0.207827 3.06625e-11 Force max component initial, final = 0.14511 2.17048e-11 Final line search alpha, max atom move = 1 2.17048e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8214 | 0.8214 | 0.8214 | 0.0 | 86.59 Neigh | 0.015056 | 0.015056 | 0.015056 | 0.0 | 1.59 Comm | 0.026736 | 0.026736 | 0.026736 | 0.0 | 2.82 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.10 Other | | 0.08421 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 1040534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040534 -389.30656 -389.30656 118.85625 33.784805 120.10263 202.68131 -389.30656 0 1040600 -389.30827 -389.30827 -1.3743395 0.60125341 -1.6836986 -3.0405734 -389.30827 0 1040700 -389.3083 -389.3083 -2.6018801 -2.4196514 -1.8526728 -3.5333161 -389.3083 0 1040800 -389.3083 -389.3083 -1.6577678 -1.6793466 -0.97666616 -2.3172906 -389.3083 0 1040900 -389.30831 -389.30831 -1.0040256 -1.2364207 -1.2582484 -0.51740772 -389.30831 0 1041000 -389.30831 -389.30831 -0.067746778 -0.0016540497 -0.02972626 -0.17186002 -389.30831 0 1041100 -389.30831 -389.30831 -0.0054684644 -0.016934438 0.0029384794 -0.0024094341 -389.30831 0 1041200 -389.30831 -389.30831 -0.00038893344 0.00073472112 -0.001434416 -0.00046710546 -389.30831 0 1041300 -389.30831 -389.30831 3.0501377e-06 -2.8657164e-07 5.8788904e-06 3.5580945e-06 -389.30831 0 1041400 -389.30831 -389.30831 2.2301723e-08 -3.0765698e-08 3.5739177e-08 6.1931689e-08 -389.30831 0 1041426 -389.30831 -389.30831 -1.6568392e-09 -2.8488659e-10 -2.907606e-09 -1.778025e-09 -389.30831 0 Loop time of 0.904514 on 1 procs for 892 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 = -389.306560072 -389.308308274 -389.308308274 Force two-norm initial, final = 0.314817 6.59806e-12 Force max component initial, final = 0.244445 3.50702e-12 Final line search alpha, max atom move = 1 3.50702e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77553 | 0.77553 | 0.77553 | 0.0 | 85.74 Neigh | 0.020485 | 0.020485 | 0.020485 | 0.0 | 2.26 Comm | 0.026361 | 0.026361 | 0.026361 | 0.0 | 2.91 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.10 Other | | 0.08108 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 1041426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041426 -389.23778 -389.23778 171.9804 69.325718 144.49265 302.12284 -389.23778 0 1041500 -389.24107 -389.24107 -1.6563298 -4.3562706 -1.2476023 0.63488358 -389.24107 0 1041600 -389.24112 -389.24112 -5.0874682 -3.8312942 -5.5692175 -5.861893 -389.24112 0 1041700 -389.24112 -389.24112 0.70679026 0.41417527 0.57678299 1.1294125 -389.24112 0 1041800 -389.24112 -389.24112 -0.15790874 0.3310923 -0.080596718 -0.72422179 -389.24112 0 1041900 -389.24112 -389.24112 -0.0017817472 -0.033381595 0.01668411 0.011352243 -389.24112 0 1042000 -389.24112 -389.24112 8.4868199e-05 -0.0090055623 0.0086089621 0.00065120471 -389.24112 0 1042005 -389.24112 -389.24112 -8.1998751e-05 -0.00027410458 -0.0023263909 0.0023544992 -389.24112 0 Loop time of 0.583927 on 1 procs for 579 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 = -389.237781392 -389.241123928 -389.241123928 Force two-norm initial, final = 0.445805 5.66841e-06 Force max component initial, final = 0.364464 2.84034e-06 Final line search alpha, max atom move = 1 2.84034e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48423 | 0.48423 | 0.48423 | 0.0 | 82.93 Neigh | 0.031517 | 0.031517 | 0.031517 | 0.0 | 5.40 Comm | 0.017718 | 0.017718 | 0.017718 | 0.0 | 3.03 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.09 Other | | 0.04977 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 1042005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042005 -389.16336 -389.16336 232.86076 122.52001 166.36043 409.70184 -389.16336 0 1042100 -389.16895 -389.16895 -28.002648 -28.260183 3.5343412 -59.282102 -389.16895 0 1042200 -389.16897 -389.16897 -0.10730526 -0.068953412 -0.23069119 -0.022271168 -389.16897 0 1042300 -389.16897 -389.16897 -0.001140971 -0.0060302796 -0.0027364742 0.0053438408 -389.16897 0 1042400 -389.16897 -389.16897 0.0074729931 0.0073767242 0.0075261996 0.0075160557 -389.16897 0 1042448 -389.16897 -389.16897 -2.983805e-05 -3.2318717e-05 -3.1091929e-05 -2.6103505e-05 -389.16897 0 Loop time of 0.476947 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.163359416 -389.168970771 -389.168970771 Force two-norm initial, final = 0.590624 7.31823e-08 Force max component initial, final = 0.494424 3.90301e-08 Final line search alpha, max atom move = 1 3.90301e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38847 | 0.38847 | 0.38847 | 0.0 | 81.45 Neigh | 0.034094 | 0.034094 | 0.034094 | 0.0 | 7.15 Comm | 0.014495 | 0.014495 | 0.014495 | 0.0 | 3.04 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.10 Other | | 0.03936 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 81 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 : 1042448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042448 -389.09241 -389.09241 294.28553 188.2407 181.65513 512.96075 -389.09241 0 1042500 -389.10029 -389.10029 6.2925867 12.545694 0.45477249 5.8772938 -389.10029 0 1042600 -389.10073 -389.10073 -1.3978063 -0.88981232 -1.7173261 -1.5862804 -389.10073 0 1042700 -389.10073 -389.10073 0.58547451 1.2482118 1.2792238 -0.77101205 -389.10073 0 1042800 -389.10073 -389.10073 0.31023744 0.99129284 0.81586799 -0.87644852 -389.10073 0 1042900 -389.10073 -389.10073 0.62000623 0.62743342 0.8604524 0.37213286 -389.10073 0 1043000 -389.10073 -389.10073 0.29050309 0.4479615 0.3369417 0.086606058 -389.10073 0 1043100 -389.10073 -389.10073 0.18822722 0.016723941 0.35334869 0.19460904 -389.10073 0 1043200 -389.10073 -389.10073 0.035322164 0.015341364 0.017722778 0.07290235 -389.10073 0 1043300 -389.10073 -389.10073 0.023685193 0.021931701 -0.034527627 0.083651506 -389.10073 0 1043400 -389.10073 -389.10073 0.0091194104 0.010822875 0.0053360465 0.01119931 -389.10073 0 1043500 -389.10073 -389.10073 0.0012332733 0.00067483902 0.0010173617 0.0020076191 -389.10073 0 1043600 -389.10073 -389.10073 -3.4771277e-07 1.0694802e-05 -8.8573767e-06 -2.8805632e-06 -389.10073 0 1043700 -389.10073 -389.10073 -2.0235635e-08 -7.6875851e-08 -2.8696649e-08 4.4865595e-08 -389.10073 0 1043786 -389.10073 -389.10073 -2.553598e-09 -1.8994662e-09 -4.1824369e-09 -1.5788908e-09 -389.10073 0 Loop time of 1.31283 on 1 procs for 1338 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 = -389.092411555 -389.100733137 -389.100733137 Force two-norm initial, final = 0.733519 1.13867e-11 Force max component initial, final = 0.619367 5.05283e-12 Final line search alpha, max atom move = 1 5.05283e-12 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1225 | 1.1225 | 1.1225 | 0.0 | 85.50 Neigh | 0.038411 | 0.038411 | 0.038411 | 0.0 | 2.93 Comm | 0.037549 | 0.037549 | 0.037549 | 0.0 | 2.86 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.10 Other | | 0.1128 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 79 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 : 1043786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043786 -389.03513 -389.03513 346.63253 258.13829 186.0689 595.69039 -389.03513 0 1043800 -389.04298 -389.04298 -343.15774 -383.97443 -176.07252 -469.42628 -389.04298 0 1043900 -389.04582 -389.04582 0.32911643 6.8176422 -1.7479727 -4.0823203 -389.04582 0 1044000 -389.04585 -389.04585 2.213978 4.3524493 2.4039107 -0.11442599 -389.04585 0 1044100 -389.04585 -389.04585 2.1146465 1.9874581 4.2686123 0.087869146 -389.04585 0 1044200 -389.04586 -389.04586 -0.17868872 -0.30239675 -0.10128916 -0.13238025 -389.04586 0 1044300 -389.04586 -389.04586 -0.038734453 -0.038550209 -0.074803703 -0.0028494483 -389.04586 0 1044400 -389.04586 -389.04586 -0.090222574 -0.059617557 -0.19934525 -0.011704917 -389.04586 0 1044500 -389.04586 -389.04586 -0.00018249392 0.0040259919 0.0092400101 -0.013813484 -389.04586 0 1044600 -389.04586 -389.04586 3.0451522e-05 1.9189184e-05 2.8771836e-05 4.3393546e-05 -389.04586 0 1044700 -389.04586 -389.04586 -1.5894369e-08 -1.3524694e-08 -1.78895e-08 -1.6268912e-08 -389.04586 0 1044701 -389.04586 -389.04586 -1.6160796e-08 -2.6903019e-08 -1.6660884e-08 -4.9184847e-09 -389.04586 0 Loop time of 0.922946 on 1 procs for 915 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 = -389.035133448 -389.045858614 -389.045858614 Force two-norm initial, final = 0.852944 4.30989e-11 Force max component initial, final = 0.719771 3.25371e-11 Final line search alpha, max atom move = 1 3.25371e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77418 | 0.77418 | 0.77418 | 0.0 | 83.88 Neigh | 0.044401 | 0.044401 | 0.044401 | 0.0 | 4.81 Comm | 0.026955 | 0.026955 | 0.026955 | 0.0 | 2.92 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.10 Other | | 0.07636 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 99 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044701 -388.99954 -388.99954 378.20289 318.62774 176.59645 639.38447 -388.99954 0 1044800 -389.01105 -389.01105 4.2757919 10.109586 -6.503047 9.2208373 -389.01105 0 1044900 -389.01115 -389.01115 -0.40242317 -0.32557812 -0.65898099 -0.2227104 -389.01115 0 1045000 -389.01115 -389.01115 0.10707932 -1.4345671 0.47963373 1.2761713 -389.01115 0 1045100 -389.01115 -389.01115 -0.036315517 0.034980507 0.027364433 -0.17129149 -389.01115 0 1045130 -389.01115 -389.01115 -0.024940186 -0.070448946 0.04115681 -0.045528423 -389.01115 0 Loop time of 0.481543 on 1 procs for 429 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 = -388.999539982 -389.011149215 -389.011149215 Force two-norm initial, final = 0.92279 0.000127382 Force max component initial, final = 0.77324 8.52727e-05 Final line search alpha, max atom move = 1 8.52727e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38346 | 0.38346 | 0.38346 | 0.0 | 79.63 Neigh | 0.042404 | 0.042404 | 0.042404 | 0.0 | 8.81 Comm | 0.014809 | 0.014809 | 0.014809 | 0.0 | 3.08 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.09 Other | | 0.04037 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045130 -389.01392 -389.01392 -72.129785 -21.908415 -68.669913 -125.81103 -389.01392 0 1045200 -389.01422 -389.01422 1.5954569 2.4061899 0.19169541 2.1884852 -389.01422 0 1045300 -389.01424 -389.01424 -0.22526685 -0.66503464 0.1729741 -0.18374002 -389.01424 0 1045400 -389.01424 -389.01424 -0.53931978 -0.032532879 -0.54320714 -1.0422193 -389.01424 0 1045500 -389.01424 -389.01424 0.012772221 0.17784513 -0.28792188 0.14839342 -389.01424 0 1045600 -389.01424 -389.01424 0.019501724 0.020501129 0.017420884 0.020583159 -389.01424 0 1045700 -389.01424 -389.01424 0.0011244536 0.0013027658 0.0010698841 0.0010007109 -389.01424 0 1045800 -389.01424 -389.01424 4.8723957e-05 9.1389109e-05 4.316066e-05 1.1622103e-05 -389.01424 0 1045900 -389.01424 -389.01424 -7.3921657e-06 -6.4762131e-06 -7.4723792e-06 -8.2279047e-06 -389.01424 0 1046000 -389.01424 -389.01424 -3.771986e-09 -4.3489861e-09 6.1641633e-09 -1.3131135e-08 -389.01424 0 1046100 -389.01424 -389.01424 -6.5406199e-10 -4.4024015e-10 -9.5982867e-10 -5.6211716e-10 -389.01424 0 1046117 -389.01424 -389.01424 1.7709306e-09 8.9408533e-10 2.4095461e-09 2.0091604e-09 -389.01424 0 Loop time of 0.961804 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013915741 -389.014239272 -389.014239272 Force two-norm initial, final = 0.178931 4.14389e-12 Force max component initial, final = 0.152294 2.91637e-12 Final line search alpha, max atom move = 1 2.91637e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83085 | 0.83085 | 0.83085 | 0.0 | 86.38 Neigh | 0.01902 | 0.01902 | 0.01902 | 0.0 | 1.98 Comm | 0.026929 | 0.026929 | 0.026929 | 0.0 | 2.80 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.10 Other | | 0.08385 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 44 Dangerous builds = 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 : 1046117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046117 -388.98753 -388.98753 372.11555 347.99423 146.80369 621.54874 -388.98753 0 1046200 -388.99744 -388.99744 -16.345738 -1.7684079 2.8681118 -50.136917 -388.99744 0 1046300 -388.9977 -388.9977 -7.3227966 -3.3103237 -4.1221854 -14.535881 -388.9977 0 1046400 -388.9977 -388.9977 -0.37587281 -0.19915311 -0.70751989 -0.22094542 -388.9977 0 1046500 -388.9977 -388.9977 -0.018930925 -0.018538594 -0.058492675 0.020238494 -388.9977 0 1046600 -388.9977 -388.9977 0.38786512 0.31237408 0.44302502 0.40819625 -388.9977 0 1046700 -388.9977 -388.9977 0.016027372 -0.013111764 0.012041704 0.049152175 -388.9977 0 1046800 -388.9977 -388.9977 -0.014955643 -0.014647467 -0.017710482 -0.012508979 -388.9977 0 1046900 -388.9977 -388.9977 2.6704285e-06 -2.7680531e-06 7.1114225e-06 3.6679162e-06 -388.9977 0 1047000 -388.9977 -388.9977 1.2721517e-06 8.2955927e-07 7.9337352e-07 2.1935224e-06 -388.9977 0 1047042 -388.9977 -388.9977 3.6013458e-08 -1.3766117e-07 -7.4195657e-08 3.198972e-07 -388.9977 0 Loop time of 0.941912 on 1 procs for 925 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 = -388.987525533 -388.997702745 -388.997702745 Force two-norm initial, final = 0.907335 4.33874e-10 Force max component initial, final = 0.752252 3.87173e-10 Final line search alpha, max atom move = 1 3.87173e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77784 | 0.77784 | 0.77784 | 0.0 | 82.58 Neigh | 0.057714 | 0.057714 | 0.057714 | 0.0 | 6.13 Comm | 0.027817 | 0.027817 | 0.027817 | 0.0 | 2.95 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.09 Other | | 0.0775 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047042 -388.99103 -388.99103 345.19238 350.9469 117.25243 567.3778 -388.99103 0 1047100 -388.99817 -388.99817 -40.313908 -70.623583 -7.9113553 -42.406785 -388.99817 0 1047200 -388.99853 -388.99853 1.195972 1.4906666 -0.55818723 2.6554368 -388.99853 0 1047300 -388.99854 -388.99854 2.9332221 2.1751179 6.3410757 0.28347258 -388.99854 0 1047400 -388.99854 -388.99854 2.5191476 2.0379046 2.8501494 2.6693887 -388.99854 0 1047500 -388.99855 -388.99855 0.0049082637 -0.020064125 -0.051214122 0.086003038 -388.99855 0 1047586 -388.99855 -388.99855 0.0071455634 0.0067500614 0.006006886 0.0086797427 -388.99855 0 Loop time of 0.569576 on 1 procs for 544 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 = -388.991027106 -388.998545334 -388.998545334 Force two-norm initial, final = 0.841257 1.6607e-05 Force max component initial, final = 0.687308 1.05146e-05 Final line search alpha, max atom move = 1 1.05146e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46846 | 0.46846 | 0.46846 | 0.0 | 82.25 Neigh | 0.037145 | 0.037145 | 0.037145 | 0.0 | 6.52 Comm | 0.01683 | 0.01683 | 0.01683 | 0.0 | 2.95 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.10 Other | | 0.04645 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1047586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047586 -389.00551 -389.00551 294.67377 321.93417 85.393993 476.69314 -389.00551 0 1047600 -389.00884 -389.00884 -70.354671 67.971742 -40.078558 -238.9572 -389.00884 0 1047700 -389.01015 -389.01015 4.808523 4.176305 4.2103248 6.0389392 -389.01015 0 1047800 -389.01016 -389.01016 -0.082343613 -0.16190249 -0.015955412 -0.069172934 -389.01016 0 1047900 -389.01016 -389.01016 -0.15096336 0.024970042 -0.11010995 -0.36775016 -389.01016 0 1048000 -389.01016 -389.01016 0.0030439801 -0.059939493 0.026325177 0.042746256 -389.01016 0 1048100 -389.01016 -389.01016 -0.016243328 0.08573296 -0.24794186 0.11347892 -389.01016 0 1048200 -389.01016 -389.01016 -0.047943299 -0.060570198 -0.048887319 -0.034372381 -389.01016 0 1048300 -389.01016 -389.01016 0.00086861576 -0.00014995268 -0.0053601989 0.0081159989 -389.01016 0 1048400 -389.01016 -389.01016 -8.7673123e-07 4.4720931e-07 -1.3119648e-06 -1.7654382e-06 -389.01016 0 1048500 -389.01016 -389.01016 8.8366231e-08 8.3900276e-08 1.114469e-07 6.9751514e-08 -389.01016 0 1048538 -389.01016 -389.01016 8.9130056e-10 2.9819352e-09 2.8281638e-08 -2.8589671e-08 -389.01016 0 Loop time of 0.952279 on 1 procs for 952 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 = -389.005510366 -389.010163251 -389.010163251 Force two-norm initial, final = 0.719856 5.10046e-11 Force max component initial, final = 0.577897 3.46599e-11 Final line search alpha, max atom move = 1 3.46599e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80231 | 0.80231 | 0.80231 | 0.0 | 84.25 Neigh | 0.039374 | 0.039374 | 0.039374 | 0.0 | 4.13 Comm | 0.028525 | 0.028525 | 0.028525 | 0.0 | 3.00 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.10 Other | | 0.08093 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048538 -389.02341 -389.02341 229.79663 268.32092 55.118432 365.95055 -389.02341 0 1048600 -389.02575 -389.02575 -25.766819 -34.605221 -33.037249 -9.6579858 -389.02575 0 1048700 -389.02585 -389.02585 7.6498767 9.364846 6.6612538 6.9235303 -389.02585 0 1048800 -389.02585 -389.02585 0.50171034 0.15337039 1.2667572 0.085003403 -389.02585 0 1048900 -389.02585 -389.02585 -2.9198689 0.23928681 -3.1727776 -5.8261159 -389.02585 0 1049000 -389.02585 -389.02585 0.079838747 0.16536074 0.080393794 -0.0062382938 -389.02585 0 1049100 -389.02585 -389.02585 -0.03205584 -0.035996436 -0.15915303 0.098981947 -389.02585 0 1049200 -389.02585 -389.02585 -0.01084988 0.073142252 -0.012075903 -0.09361599 -389.02585 0 1049300 -389.02585 -389.02585 0.00016994802 -0.001004187 0.00045575858 0.0010582725 -389.02585 0 1049400 -389.02585 -389.02585 -4.3444074e-08 2.1159147e-06 -2.108351e-06 -1.3789593e-07 -389.02585 0 1049500 -389.02585 -389.02585 -2.3106608e-07 -3.4664355e-07 -1.3888529e-07 -2.0766942e-07 -389.02585 0 1049533 -389.02585 -389.02585 6.5590485e-09 -1.2410828e-08 3.9674426e-09 2.8120531e-08 -389.02585 0 Loop time of 0.951113 on 1 procs for 995 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 = -389.023412719 -389.025854802 -389.025854802 Force two-norm initial, final = 0.564579 3.82644e-11 Force max component initial, final = 0.443904 3.41113e-11 Final line search alpha, max atom move = 1 3.41113e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80977 | 0.80977 | 0.80977 | 0.0 | 85.14 Neigh | 0.033036 | 0.033036 | 0.033036 | 0.0 | 3.47 Comm | 0.026796 | 0.026796 | 0.026796 | 0.0 | 2.82 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.09 Other | | 0.08045 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049533 -389.03919 -389.03919 157.79138 198.03648 27.693003 247.64467 -389.03919 0 1049600 -389.04018 -389.04018 20.243243 10.225925 19.82133 30.682473 -389.04018 0 1049700 -389.04022 -389.04022 0.34027489 0.13263716 0.35570724 0.53248026 -389.04022 0 1049800 -389.04022 -389.04022 0.2925036 0.47937255 0.15570075 0.2424375 -389.04022 0 1049900 -389.04022 -389.04022 0.01915195 0.033218132 0.0063337728 0.017903946 -389.04022 0 1049922 -389.04022 -389.04022 0.002090275 0.051160527 -0.012389578 -0.032500124 -389.04022 0 Loop time of 0.389169 on 1 procs for 389 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 = -389.039188895 -389.040224591 -389.040224591 Force two-norm initial, final = 0.392546 7.56761e-05 Force max component initial, final = 0.300522 6.20915e-05 Final line search alpha, max atom move = 1 6.20915e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32423 | 0.32423 | 0.32423 | 0.0 | 83.31 Neigh | 0.020714 | 0.020714 | 0.020714 | 0.0 | 5.32 Comm | 0.011533 | 0.011533 | 0.011533 | 0.0 | 2.96 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.10 Other | | 0.03224 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1049922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049922 -389.04928 -389.04928 85.981367 121.3443 3.6859111 132.91389 -389.04928 0 1050000 -389.04956 -389.04956 7.861617 13.651274 0.26990267 9.6636744 -389.04956 0 1050100 -389.04957 -389.04957 -0.84308378 0.01930568 -0.68461042 -1.8639466 -389.04957 0 1050200 -389.04957 -389.04957 -0.55018803 -1.2875461 -0.62611514 0.26309709 -389.04957 0 1050300 -389.04957 -389.04957 0.09298648 0.89502317 -0.72508142 0.10901769 -389.04957 0 1050400 -389.04957 -389.04957 -0.012763342 -0.026033714 0.0055605914 -0.017816901 -389.04957 0 1050500 -389.04957 -389.04957 -0.0023957168 0.00047711702 0.00010771657 -0.007771984 -389.04957 0 1050600 -389.04957 -389.04957 2.6738888e-05 0.0031289424 -0.00477845 0.0017297243 -389.04957 0 1050700 -389.04957 -389.04957 -3.1934967e-05 -2.5809857e-05 -3.84027e-05 -3.1592345e-05 -389.04957 0 1050800 -389.04957 -389.04957 1.2849525e-08 1.5341747e-08 1.2256727e-08 1.0950102e-08 -389.04957 0 1050857 -389.04957 -389.04957 -7.47388e-09 -6.8997836e-09 -7.2725374e-09 -8.249319e-09 -389.04957 0 Loop time of 0.894057 on 1 procs for 935 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 = -389.049283334 -389.049572975 -389.049572975 Force two-norm initial, final = 0.221646 1.58719e-11 Force max component initial, final = 0.161337 1.00135e-11 Final line search alpha, max atom move = 1 1.00135e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77537 | 0.77537 | 0.77537 | 0.0 | 86.73 Neigh | 0.015777 | 0.015777 | 0.015777 | 0.0 | 1.76 Comm | 0.024944 | 0.024944 | 0.024944 | 0.0 | 2.79 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.10 Other | | 0.07694 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19370 ave 19370 max 19370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19370 Ave neighs/atom = 166.983 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 : 1050857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050857 -389.05182 -389.05182 17.305809 43.906647 -17.73748 25.748261 -389.05182 0 1050900 -389.05183 -389.05183 0.036039129 -0.14617467 0.20310867 0.05118339 -389.05183 0 1051000 -389.05184 -389.05184 0.02231623 -0.097434191 0.13048191 0.033900971 -389.05184 0 1051100 -389.05184 -389.05184 0.0064566311 0.035612685 -0.024943056 0.0087002651 -389.05184 0 1051200 -389.05184 -389.05184 0.015832904 0.061565811 -0.04695495 0.032887852 -389.05184 0 1051300 -389.05184 -389.05184 -9.945653e-06 0.00018097302 4.614436e-05 -0.00025695434 -389.05184 0 1051400 -389.05184 -389.05184 1.0944527e-07 -1.514405e-06 1.2737454e-06 5.6899538e-07 -389.05184 0 1051500 -389.05184 -389.05184 -4.3022102e-09 1.8208014e-10 -1.638885e-08 3.3001395e-09 -389.05184 0 1051559 -389.05184 -389.05184 -6.7011533e-10 -2.8957428e-09 -4.7642701e-10 1.3618238e-09 -389.05184 0 Loop time of 0.667663 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 = -389.051822893 -389.0518352 -389.0518352 Force two-norm initial, final = 0.0658242 4.39834e-12 Force max component initial, final = 0.0533033 3.51539e-12 Final line search alpha, max atom move = 1 3.51539e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58734 | 0.58734 | 0.58734 | 0.0 | 87.97 Neigh | 0.002429 | 0.002429 | 0.002429 | 0.0 | 0.36 Comm | 0.018837 | 0.018837 | 0.018837 | 0.0 | 2.82 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.10 Other | | 0.05828 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051559 -389.04635 -389.04635 -49.718328 -33.369053 -38.323356 -77.462574 -389.04635 0 1051600 -389.04644 -389.04644 0.028109245 8.9151563 -3.0304158 -5.8004127 -389.04644 0 1051700 -389.04645 -389.04645 0.36980324 0.79543219 0.65197808 -0.33800055 -389.04645 0 1051800 -389.04645 -389.04645 0.44055261 0.50232411 0.052047004 0.76728671 -389.04645 0 1051900 -389.04645 -389.04645 0.41087516 0.24109901 0.51616918 0.47535729 -389.04645 0 1052000 -389.04645 -389.04645 -0.017752967 -0.023349357 -0.016505916 -0.013403626 -389.04645 0 1052100 -389.04645 -389.04645 0.00034590791 -0.00036626594 0.00048595642 0.00091803327 -389.04645 0 1052200 -389.04645 -389.04645 1.4439416e-06 2.1028264e-06 1.4250759e-05 -1.202176e-05 -389.04645 0 1052300 -389.04645 -389.04645 -2.5240264e-06 -7.3937218e-07 -2.9156192e-06 -3.9170879e-06 -389.04645 0 1052375 -389.04645 -389.04645 -1.244422e-09 2.6088511e-09 -4.906723e-09 -1.4353941e-09 -389.04645 0 Loop time of 0.792404 on 1 procs for 816 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 = -389.046352852 -389.046450566 -389.046450566 Force two-norm initial, final = 0.114535 1.0983e-11 Force max component initial, final = 0.0940433 5.95656e-12 Final line search alpha, max atom move = 1 5.95656e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.693 | 0.693 | 0.693 | 0.0 | 87.46 Neigh | 0.008359 | 0.008359 | 0.008359 | 0.0 | 1.05 Comm | 0.021666 | 0.021666 | 0.021666 | 0.0 | 2.73 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.09 Other | | 0.06847 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052375 -389.03377 -389.03377 -117.07228 -110.37355 -59.78965 -181.05363 -389.03377 0 1052400 -389.03427 -389.03427 -0.32505443 -0.55569751 -1.0749369 0.65547112 -389.03427 0 1052500 -389.03433 -389.03433 0.09162638 0.10667771 0.0044078957 0.16379354 -389.03433 0 1052600 -389.03433 -389.03433 0.0084228129 -0.011435641 0.068850039 -0.032145959 -389.03433 0 1052700 -389.03433 -389.03433 0.00042625199 0.00017004312 0.00098361321 0.00012509964 -389.03433 0 1052800 -389.03433 -389.03433 -1.745995e-05 -4.2785939e-05 9.961992e-06 -1.9555904e-05 -389.03433 0 1052900 -389.03433 -389.03433 -2.3481359e-09 -4.7918675e-10 -3.8651754e-09 -2.7000455e-09 -389.03433 0 1052921 -389.03433 -389.03433 9.8840752e-09 -1.9355572e-08 -8.5123486e-11 4.9092921e-08 -389.03433 0 Loop time of 0.542314 on 1 procs for 546 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 = -389.033772731 -389.034332485 -389.034332485 Force two-norm initial, final = 0.272183 6.61026e-11 Force max component initial, final = 0.21979 5.95954e-11 Final line search alpha, max atom move = 1 5.95954e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46393 | 0.46393 | 0.46393 | 0.0 | 85.55 Neigh | 0.017122 | 0.017122 | 0.017122 | 0.0 | 3.16 Comm | 0.015244 | 0.015244 | 0.015244 | 0.0 | 2.81 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.10 Other | | 0.04536 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19392 ave 19392 max 19392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19392 Ave neighs/atom = 167.172 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 : 1052921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052921 -389.01646 -389.01646 -185.58508 -185.78868 -83.273033 -287.69353 -389.01646 0 1053000 -389.01796 -389.01796 16.209446 24.89385 15.365967 8.3685212 -389.01796 0 1053100 -389.01799 -389.01799 0.35151768 0.43334117 0.47163055 0.14958131 -389.01799 0 1053200 -389.01799 -389.01799 0.78859374 1.3649843 1.0997143 -0.098917419 -389.01799 0 1053300 -389.01799 -389.01799 -0.0047064086 0.077170908 -0.055755212 -0.035534922 -389.01799 0 1053400 -389.01799 -389.01799 0.00013193613 3.4855356e-05 0.00017764283 0.00018331021 -389.01799 0 1053500 -389.01799 -389.01799 -2.476404e-08 -1.56109e-07 3.2897139e-07 -2.4715451e-07 -389.01799 0 1053600 -389.01799 -389.01799 2.1579954e-08 -2.7871812e-08 1.354932e-07 -4.288153e-08 -389.01799 0 1053700 -389.01799 -389.01799 4.2196825e-09 2.8264141e-09 4.4073191e-09 5.4253145e-09 -389.01799 0 1053712 -389.01799 -389.01799 2.0479275e-09 1.427647e-09 1.1322702e-09 3.5838654e-09 -389.01799 0 Loop time of 0.80197 on 1 procs for 791 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 = -389.016462342 -389.017989827 -389.017989827 Force two-norm initial, final = 0.435343 6.00372e-12 Force max component initial, final = 0.349175 4.34966e-12 Final line search alpha, max atom move = 1 4.34966e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6853 | 0.6853 | 0.6853 | 0.0 | 85.45 Neigh | 0.025023 | 0.025023 | 0.025023 | 0.0 | 3.12 Comm | 0.022478 | 0.022478 | 0.022478 | 0.0 | 2.80 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.10 Other | | 0.06824 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 167.31 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 : 1053712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053712 -388.99857 -388.99857 -254.22812 -255.16198 -108.88383 -398.63855 -388.99857 0 1053800 -389.00178 -389.00178 -9.086618 -4.2956083 -15.240444 -7.723802 -389.00178 0 1053900 -389.00181 -389.00181 0.17880086 -0.23798117 0.40508272 0.36930102 -389.00181 0 1054000 -389.00181 -389.00181 -0.0016417067 0.0082834629 -0.016304261 0.0030956781 -389.00181 0 1054100 -389.00181 -389.00181 0.00029153385 0.0036686122 0.00083264138 -0.0036266521 -389.00181 0 1054105 -389.00181 -389.00181 0.0020953248 0.0021962787 0.0019853689 0.0021043267 -389.00181 0 Loop time of 0.412939 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998566607 -389.001813113 -389.001813113 Force two-norm initial, final = 0.600095 4.78013e-06 Force max component initial, final = 0.483665 2.66367e-06 Final line search alpha, max atom move = 1 2.66367e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33189 | 0.33189 | 0.33189 | 0.0 | 80.37 Neigh | 0.034442 | 0.034442 | 0.034442 | 0.0 | 8.34 Comm | 0.012739 | 0.012739 | 0.012739 | 0.0 | 3.09 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.09 Other | | 0.03342 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19440 ave 19440 max 19440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19440 Ave neighs/atom = 167.586 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 : 1054105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054105 -388.98645 -388.98645 -322.69605 -314.83691 -137.37419 -515.87706 -388.98645 0 1054200 -388.9924 -388.9924 -37.352871 -30.54196 -34.688869 -46.827784 -388.9924 0 1054300 -388.99251 -388.99251 1.0346868 3.2050752 -0.86575912 0.76474419 -388.99251 0 1054400 -388.99251 -388.99251 -0.77938847 -0.30370436 -1.4049974 -0.62946368 -388.99251 0 1054500 -388.99251 -388.99251 -0.1281667 -0.14271792 -0.13789169 -0.10389049 -388.99251 0 1054600 -388.99251 -388.99251 0.10744252 0.11834485 0.1459984 0.057984322 -388.99251 0 1054700 -388.99251 -388.99251 -0.002111768 0.0067891829 -0.0072703494 -0.0058541374 -388.99251 0 1054800 -388.99251 -388.99251 -0.0013308378 -0.00046711949 -0.0020996254 -0.0014257684 -388.99251 0 1054900 -388.99251 -388.99251 3.2206932e-06 5.0264613e-06 3.522426e-06 1.1131922e-06 -388.99251 0 1055000 -388.99251 -388.99251 1.459173e-07 1.324445e-07 1.5704839e-07 1.4825901e-07 -388.99251 0 1055053 -388.99251 -388.99251 2.8918217e-10 -2.7506865e-09 1.8732876e-09 1.7449454e-09 -388.99251 0 Loop time of 0.962979 on 1 procs for 948 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 = -388.986447336 -388.992509442 -388.992509442 Force two-norm initial, final = 0.766301 9.95973e-12 Force max component initial, final = 0.625585 3.33363e-12 Final line search alpha, max atom move = 1 3.33363e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81103 | 0.81103 | 0.81103 | 0.0 | 84.22 Neigh | 0.043663 | 0.043663 | 0.043663 | 0.0 | 4.53 Comm | 0.028034 | 0.028034 | 0.028034 | 0.0 | 2.91 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.09 Other | | 0.07921 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 1055053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055053 -388.989 -388.989 -385.78394 -357.30522 -167.09959 -632.94701 -388.989 0 1055100 -388.99809 -388.99809 1.6597845 -4.8383817 5.1094958 4.7082394 -388.99809 0 1055200 -388.99896 -388.99896 0.33254338 3.7092733 -2.7026447 -0.0089984852 -388.99896 0 1055300 -388.99898 -388.99898 0.48510993 0.51801573 0.47755329 0.45976076 -388.99898 0 1055400 -388.99898 -388.99898 -0.065771865 0.046932252 -0.14235236 -0.10189549 -388.99898 0 1055500 -388.99898 -388.99898 -0.012153257 -0.012589711 -0.014488334 -0.0093817263 -388.99898 0 1055600 -388.99898 -388.99898 6.6745327e-05 0.00010642197 0.00048045429 -0.00038664029 -388.99898 0 1055689 -388.99898 -388.99898 2.4474568e-07 3.4263083e-06 -2.3664031e-08 -2.6684073e-06 -388.99898 0 Loop time of 0.681787 on 1 procs for 636 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 = -388.989001578 -388.99897832 -388.99897832 Force two-norm initial, final = 0.923085 1.08088e-08 Force max component initial, final = 0.766985 4.14827e-09 Final line search alpha, max atom move = 1 4.14827e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55602 | 0.55602 | 0.55602 | 0.0 | 81.55 Neigh | 0.048892 | 0.048892 | 0.048892 | 0.0 | 7.17 Comm | 0.020447 | 0.020447 | 0.020447 | 0.0 | 3.00 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.09 Other | | 0.05565 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055689 -389.01629 -389.01629 -432.69881 -371.00437 -193.49934 -733.59273 -389.01629 0 1055700 -389.02482 -389.02482 -276.51089 -533.7273 -238.89725 -56.908107 -389.02482 0 1055800 -389.02991 -389.02991 -157.1992 -114.02915 -195.57132 -161.99713 -389.02991 0 1055900 -389.03008 -389.03008 1.2979295 3.0683142 0.74937301 0.076101242 -389.03008 0 1056000 -389.03008 -389.03008 1.3512574 -2.2823853 2.5217688 3.8143886 -389.03008 0 1056100 -389.0301 -389.0301 -0.19642466 -0.22963859 -0.38003122 0.020395824 -389.0301 0 1056200 -389.0301 -389.0301 -0.98974581 -1.5690503 0.035888213 -1.4360753 -389.0301 0 1056300 -389.0301 -389.0301 -0.11725275 -0.025253841 -0.38683872 0.060334319 -389.0301 0 1056400 -389.0301 -389.0301 -0.062416444 -0.081766062 -0.071892298 -0.033590972 -389.0301 0 1056500 -389.0301 -389.0301 -0.00045368919 -0.00062911298 -0.00011272442 -0.00061923016 -389.0301 0 1056600 -389.0301 -389.0301 -1.3739383e-05 -0.00010891053 4.9205025e-05 1.8487352e-05 -389.0301 0 1056700 -389.0301 -389.0301 -1.416339e-05 -2.4861239e-05 -7.8287406e-06 -9.8001904e-06 -389.0301 0 1056800 -389.0301 -389.0301 -2.6757158e-05 -1.3541635e-05 1.3289841e-06 -6.8058822e-05 -389.0301 0 1056900 -389.0301 -389.0301 5.6236429e-10 1.3486388e-09 5.2650511e-09 -4.926597e-09 -389.0301 0 1056921 -389.0301 -389.0301 -3.2474004e-09 -4.1849448e-09 5.6699952e-10 -6.124256e-09 -389.0301 0 Loop time of 1.24859 on 1 procs for 1232 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 = -389.016294955 -389.030096369 -389.030096369 Force two-norm initial, final = 1.04678 1.19333e-11 Force max component initial, final = 0.888075 7.41435e-12 Final line search alpha, max atom move = 1 7.41435e-12 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0471 | 1.0471 | 1.0471 | 0.0 | 83.86 Neigh | 0.058933 | 0.058933 | 0.058933 | 0.0 | 4.72 Comm | 0.036522 | 0.036522 | 0.036522 | 0.0 | 2.93 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.09 Other | | 0.1047 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056921 -389.07458 -389.07458 -449.66732 -347.55763 -209.1506 -792.29374 -389.07458 0 1057000 -389.0893 -389.0893 -9.826071 -21.445562 -10.210119 2.1774684 -389.0893 0 1057100 -389.08984 -389.08984 7.151224 0.2315509 8.6726689 12.549452 -389.08984 0 1057200 -389.08984 -389.08984 0.04833795 0.087919686 0.015508804 0.041585361 -389.08984 0 1057300 -389.08984 -389.08984 0.021114905 0.32868995 -0.45499624 0.18965101 -389.08984 0 1057400 -389.08984 -389.08984 0.056711619 0.014108466 0.12661449 0.029411896 -389.08984 0 1057500 -389.08984 -389.08984 -0.00014962078 0.0031566341 -0.0037123837 0.00010688721 -389.08984 0 1057600 -389.08984 -389.08984 -0.013578271 -0.020796661 -0.010151066 -0.0097870851 -389.08984 0 1057700 -389.08984 -389.08984 2.9361831e-05 0.00013475557 -8.433327e-05 3.7663193e-05 -389.08984 0 1057800 -389.08984 -389.08984 1.8628644e-08 6.7754065e-07 -1.8581559e-07 -4.3583913e-07 -389.08984 0 1057900 -389.08984 -389.08984 2.6592447e-08 7.5218452e-08 -1.1728661e-08 1.628755e-08 -389.08984 0 1057955 -389.08984 -389.08984 -1.2095424e-09 -1.7868962e-10 -2.9432642e-09 -5.0667338e-10 -389.08984 0 Loop time of 1.07972 on 1 procs for 1034 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 = -389.074580528 -389.089844937 -389.089844937 Force two-norm initial, final = 1.10496 5.60698e-12 Force max component initial, final = 0.958035 3.55473e-12 Final line search alpha, max atom move = 1 3.55473e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89755 | 0.89755 | 0.89755 | 0.0 | 83.13 Neigh | 0.059771 | 0.059771 | 0.059771 | 0.0 | 5.54 Comm | 0.031833 | 0.031833 | 0.031833 | 0.0 | 2.95 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.10 Other | | 0.08932 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057955 -389.16025 -389.16025 -429.77679 -291.77864 -207.54629 -790.00545 -389.16025 0 1058000 -389.17202 -389.17202 27.668514 126.32504 -32.594721 -10.72478 -389.17202 0 1058100 -389.1737 -389.1737 6.5709045 5.7638811 7.4744302 6.4744023 -389.1737 0 1058200 -389.17376 -389.17376 -1.59827 0.49477083 -6.3889611 1.0993803 -389.17376 0 1058300 -389.17377 -389.17377 -0.038735393 0.040548786 -0.14518637 -0.011568597 -389.17377 0 1058400 -389.17377 -389.17377 0.004789719 0.037109562 -0.018975025 -0.0037653808 -389.17377 0 1058500 -389.17377 -389.17377 6.8543314e-06 -2.9664778e-05 0.0001100755 -5.9847725e-05 -389.17377 0 1058600 -389.17377 -389.17377 1.3462466e-06 1.4813472e-06 -2.0686051e-05 2.3243443e-05 -389.17377 0 1058695 -389.17377 -389.17377 7.4729294e-08 -1.8722467e-06 -4.248149e-07 2.5212495e-06 -389.17377 0 Loop time of 0.754264 on 1 procs for 740 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 = -389.160250876 -389.173767184 -389.173767184 Force two-norm initial, final = 1.07816 3.91286e-09 Force max component initial, final = 0.954165 3.04569e-09 Final line search alpha, max atom move = 1 3.04569e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62351 | 0.62351 | 0.62351 | 0.0 | 82.66 Neigh | 0.047343 | 0.047343 | 0.047343 | 0.0 | 6.28 Comm | 0.02253 | 0.02253 | 0.02253 | 0.0 | 2.99 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.09 Other | | 0.06007 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 1058695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058695 -389.26093 -389.26093 -381.50189 -223.46484 -189.11356 -731.92728 -389.26093 0 1058700 -389.26588 -389.26588 254.16154 -38.649013 -93.390758 894.52439 -389.26588 0 1058800 -389.27094 -389.27094 -5.3043829 -16.746145 0.81110962 0.021886665 -389.27094 0 1058900 -389.27101 -389.27101 -0.12580925 0.3590257 0.32045367 -1.0569071 -389.27101 0 1059000 -389.27101 -389.27101 -0.090094398 -0.13815743 -0.16926247 0.037136706 -389.27101 0 1059100 -389.27101 -389.27101 0.84165868 1.3788535 1.1822673 -0.036144778 -389.27101 0 1059200 -389.27101 -389.27101 0.08354191 0.043145381 0.065505343 0.14197501 -389.27101 0 1059300 -389.27101 -389.27101 0.035443097 -0.02336543 0.058399112 0.07129561 -389.27101 0 1059400 -389.27101 -389.27101 0.0017510207 0.012007911 0.0036992791 -0.010454128 -389.27101 0 1059500 -389.27101 -389.27101 0.00032994664 0.0015092993 -0.0010718268 0.00055236739 -389.27101 0 1059551 -389.27101 -389.27101 -1.4655306e-06 -3.149452e-05 5.6040977e-05 -2.8943048e-05 -389.27101 0 Loop time of 0.905406 on 1 procs for 856 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 = -389.260927899 -389.271012536 -389.271012536 Force two-norm initial, final = 0.980512 8.73576e-08 Force max component initial, final = 0.883133 6.75661e-08 Final line search alpha, max atom move = 1 6.75661e-08 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74414 | 0.74414 | 0.74414 | 0.0 | 82.19 Neigh | 0.05922 | 0.05922 | 0.05922 | 0.0 | 6.54 Comm | 0.027436 | 0.027436 | 0.027436 | 0.0 | 3.03 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.09 Other | | 0.07363 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 132 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059551 -389.36248 -389.36248 -320.50677 -163.56747 -159.50745 -638.44538 -389.36248 0 1059600 -389.36844 -389.36844 -29.233627 -4.9860897 -105.50197 22.787183 -389.36844 0 1059700 -389.36915 -389.36915 3.8397446 0.67670563 5.8614997 4.9810286 -389.36915 0 1059800 -389.36915 -389.36915 0.80412565 2.5707437 -0.62597435 0.46760757 -389.36915 0 1059900 -389.36915 -389.36915 0.74993853 0.13715346 1.732978 0.3796841 -389.36915 0 1060000 -389.36915 -389.36915 0.1293246 0.26143716 0.27901988 -0.15248325 -389.36915 0 1060100 -389.36915 -389.36915 0.20572899 0.13941684 0.21863858 0.25913155 -389.36915 0 1060200 -389.36915 -389.36915 0.048011387 0.12053579 0.044451876 -0.020953502 -389.36915 0 1060300 -389.36915 -389.36915 -0.022577045 -0.031333706 -0.020820333 -0.015577095 -389.36915 0 1060400 -389.36915 -389.36915 -5.9117887e-05 -0.00024530341 -4.6933437e-05 0.00011488319 -389.36915 0 1060500 -389.36915 -389.36915 7.2132267e-06 -1.9490965e-05 1.1190045e-05 2.99406e-05 -389.36915 0 1060505 -389.36915 -389.36915 -0.00030250161 -0.00029345019 -0.00028619445 -0.00032786017 -389.36915 0 Loop time of 0.984735 on 1 procs for 954 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 = -389.362478019 -389.369150775 -389.369150775 Force two-norm initial, final = 0.843075 6.35577e-07 Force max component initial, final = 0.769736 3.95371e-07 Final line search alpha, max atom move = 1 3.95371e-07 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82441 | 0.82441 | 0.82441 | 0.0 | 83.72 Neigh | 0.049446 | 0.049446 | 0.049446 | 0.0 | 5.02 Comm | 0.028424 | 0.028424 | 0.028424 | 0.0 | 2.89 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.09 Other | | 0.08134 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 110 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 : 1060505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060505 -389.45357 -389.45357 -259.42223 -124.57006 -124.65253 -529.04409 -389.45357 0 1060600 -389.45745 -389.45745 -5.9941815 8.3300179 -17.607129 -8.7054338 -389.45745 0 1060700 -389.45758 -389.45758 0.60104717 0.65843119 0.34562815 0.79908216 -389.45758 0 1060800 -389.45758 -389.45758 0.16638246 0.41561544 0.067602672 0.015929263 -389.45758 0 1060900 -389.45758 -389.45758 -0.0010919238 0.0091792408 0.0042790515 -0.016734064 -389.45758 0 1061000 -389.45758 -389.45758 -3.5804583e-06 -1.1516163e-05 1.86022e-05 -1.7827412e-05 -389.45758 0 1061100 -389.45758 -389.45758 -9.5006851e-09 -7.996038e-08 2.5066766e-07 -1.9920934e-07 -389.45758 0 1061192 -389.45758 -389.45758 2.520413e-08 2.3140713e-08 2.0292756e-08 3.2178919e-08 -389.45758 0 Loop time of 0.715217 on 1 procs for 687 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 = -389.453571002 -389.457576503 -389.457576503 Force two-norm initial, final = 0.69206 5.46435e-11 Force max component initial, final = 0.637466 3.87816e-11 Final line search alpha, max atom move = 1 3.87816e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60183 | 0.60183 | 0.60183 | 0.0 | 84.15 Neigh | 0.03228 | 0.03228 | 0.03228 | 0.0 | 4.51 Comm | 0.020443 | 0.020443 | 0.020443 | 0.0 | 2.86 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.09 Other | | 0.05985 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 72 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 : 1061192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061192 -389.5267 -389.5267 -202.85338 -106.91494 -88.623984 -413.02123 -389.5267 0 1061200 -389.52797 -389.52797 47.739551 43.858356 42.428021 56.932275 -389.52797 0 1061300 -389.52882 -389.52882 6.1663513 4.4865761 9.9118207 4.1006571 -389.52882 0 1061400 -389.52884 -389.52884 0.95094598 1.1738495 0.70135774 0.97763068 -389.52884 0 1061500 -389.52884 -389.52884 -0.14475382 -0.32616757 -0.056252378 -0.051841518 -389.52884 0 1061600 -389.52884 -389.52884 0.011191934 0.0037871344 0.011182443 0.018606225 -389.52884 0 1061700 -389.52884 -389.52884 9.1401706e-07 3.0369163e-06 -4.9841912e-06 4.6893261e-06 -389.52884 0 1061800 -389.52884 -389.52884 2.1671335e-07 2.5529433e-06 -2.9386272e-06 1.0358239e-06 -389.52884 0 1061900 -389.52884 -389.52884 1.1331992e-08 8.1280002e-09 9.4237134e-09 1.6444263e-08 -389.52884 0 1061934 -389.52884 -389.52884 3.7490831e-09 5.8258246e-09 3.1881314e-09 2.2332931e-09 -389.52884 0 Loop time of 0.777308 on 1 procs for 742 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.526698117 -389.52883974 -389.52883974 Force two-norm initial, final = 0.539128 1.10008e-11 Force max component initial, final = 0.497455 7.01387e-12 Final line search alpha, max atom move = 1 7.01387e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64038 | 0.64038 | 0.64038 | 0.0 | 82.38 Neigh | 0.050327 | 0.050327 | 0.050327 | 0.0 | 6.47 Comm | 0.023037 | 0.023037 | 0.023037 | 0.0 | 2.96 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.09 Other | | 0.06271 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061934 -389.57766 -389.57766 -145.55881 -93.487121 -53.298513 -289.89078 -389.57766 0 1062000 -389.57855 -389.57855 1.9023407 8.8419802 -3.1112738 -0.023684305 -389.57855 0 1062100 -389.57859 -389.57859 -0.078813814 -0.1137012 0.26901799 -0.39175823 -389.57859 0 1062200 -389.57859 -389.57859 -0.1846961 -0.56035624 -0.011461385 0.01772933 -389.57859 0 1062300 -389.57859 -389.57859 -0.69132432 -0.59192252 -0.41692636 -1.0651241 -389.57859 0 1062400 -389.57859 -389.57859 0.0031846362 0.0038059528 0.0028836149 0.002864341 -389.57859 0 1062500 -389.57859 -389.57859 2.9214097e-05 1.9436115e-05 3.1943388e-05 3.6262788e-05 -389.57859 0 1062600 -389.57859 -389.57859 1.9642547e-08 -6.2645871e-08 4.2680042e-08 7.8893471e-08 -389.57859 0 1062647 -389.57859 -389.57859 8.4434684e-10 -6.868724e-09 3.2072017e-08 -2.2670253e-08 -389.57859 0 Loop time of 0.716837 on 1 procs for 713 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 = -389.577657828 -389.578591305 -389.578591305 Force two-norm initial, final = 0.381119 5.11075e-11 Force max component initial, final = 0.349047 3.86066e-11 Final line search alpha, max atom move = 1 3.86066e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60586 | 0.60586 | 0.60586 | 0.0 | 84.52 Neigh | 0.030432 | 0.030432 | 0.030432 | 0.0 | 4.25 Comm | 0.02021 | 0.02021 | 0.02021 | 0.0 | 2.82 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.09 Other | | 0.05952 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1062647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062647 -389.60493 -389.60493 -83.435723 -67.214484 -20.045073 -163.04761 -389.60493 0 1062700 -389.60518 -389.60518 -9.9500706 -9.1104682 -10.995114 -9.7446298 -389.60518 0 1062800 -389.60519 -389.60519 -0.40561589 -0.45743923 -0.33416727 -0.42524118 -389.60519 0 1062900 -389.60519 -389.60519 -0.0041430545 0.056481073 -0.011603302 -0.057306935 -389.60519 0 1063000 -389.60519 -389.60519 -3.5766989e-06 -0.00030435978 9.4686758e-05 0.00019894293 -389.60519 0 1063100 -389.60519 -389.60519 3.7702944e-07 -7.414725e-07 1.0423594e-06 8.3020143e-07 -389.60519 0 1063200 -389.60519 -389.60519 9.2979772e-09 1.1019493e-08 7.736318e-09 9.1381206e-09 -389.60519 0 1063265 -389.60519 -389.60519 3.8573005e-09 3.849512e-09 -1.3864908e-09 9.1088802e-09 -389.60519 0 Loop time of 0.624886 on 1 procs for 618 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 = -389.604930084 -389.605189559 -389.605189559 Force two-norm initial, final = 0.217691 1.77397e-11 Force max component initial, final = 0.19628 1.09661e-11 Final line search alpha, max atom move = 1 1.09661e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53939 | 0.53939 | 0.53939 | 0.0 | 86.32 Neigh | 0.012916 | 0.012916 | 0.012916 | 0.0 | 2.07 Comm | 0.017698 | 0.017698 | 0.017698 | 0.0 | 2.83 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.10 Other | | 0.05413 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19552 ave 19552 max 19552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19552 Ave neighs/atom = 168.552 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 : 1063265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063265 -389.60944 -389.60944 -21.326846 -32.27082 8.9855372 -40.695256 -389.60944 0 1063300 -389.60945 -389.60945 -0.31736514 5.3403135 -1.213385 -5.079024 -389.60945 0 1063400 -389.60945 -389.60945 0.0039277976 0.0029243616 0.027699904 -0.018840873 -389.60945 0 1063500 -389.60945 -389.60945 0.028884784 0.061835614 0.029346163 -0.0045274242 -389.60945 0 1063600 -389.60945 -389.60945 0.023144151 0.022171914 0.060176716 -0.012916175 -389.60945 0 1063700 -389.60945 -389.60945 0.00018030737 -0.00022270148 0.00010141902 0.00066220457 -389.60945 0 1063800 -389.60945 -389.60945 -2.2427502e-05 -0.00010236843 1.2103426e-05 2.2982499e-05 -389.60945 0 1063900 -389.60945 -389.60945 -1.1506949e-07 1.2509814e-06 -4.0531404e-07 -1.1908759e-06 -389.60945 0 1064000 -389.60945 -389.60945 -2.6500261e-09 -1.5452801e-08 -1.0899941e-09 8.5927165e-09 -389.60945 0 1064061 -389.60945 -389.60945 -2.2683424e-09 -2.0791649e-09 -9.1509298e-09 4.4250674e-09 -389.60945 0 Loop time of 0.770408 on 1 procs for 796 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 = -389.609437259 -389.609448783 -389.609448783 Force two-norm initial, final = 0.063771 1.57031e-11 Force max component initial, final = 0.0489843 1.10141e-11 Final line search alpha, max atom move = 1 1.10141e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6781 | 0.6781 | 0.6781 | 0.0 | 88.02 Neigh | 0.0051463 | 0.0051463 | 0.0051463 | 0.0 | 0.67 Comm | 0.020724 | 0.020724 | 0.020724 | 0.0 | 2.69 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.09 Other | | 0.06558 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19584 ave 19584 max 19584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19584 Ave neighs/atom = 168.828 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 : 1064061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064061 -389.5942 -389.5942 36.102352 4.9430121 32.003197 71.360847 -389.5942 0 1064100 -389.59426 -389.59426 5.3467488 15.906727 6.4004327 -6.2669138 -389.59426 0 1064200 -389.59427 -389.59427 1.2537642 -0.40446517 2.6962308 1.4695269 -389.59427 0 1064300 -389.59427 -389.59427 0.42246118 0.57861172 0.64831879 0.040453024 -389.59427 0 1064400 -389.59427 -389.59427 0.3523975 0.78859835 0.26801896 0.00057519076 -389.59427 0 1064500 -389.59427 -389.59427 -0.044835432 -0.053241164 -0.029600427 -0.051664705 -389.59427 0 1064600 -389.59427 -389.59427 1.31741e-05 0.00084088277 -0.00034358888 -0.00045777159 -389.59427 0 1064700 -389.59427 -389.59427 -1.202929e-07 -3.4996638e-06 7.204945e-06 -4.0661599e-06 -389.59427 0 1064728 -389.59427 -389.59427 1.1844037e-05 1.4445111e-05 1.0526042e-05 1.0560957e-05 -389.59427 0 Loop time of 0.675129 on 1 procs for 667 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 = -389.59420438 -389.594271806 -389.594271806 Force two-norm initial, final = 0.097382 2.50235e-08 Force max component initial, final = 0.0858936 1.73883e-08 Final line search alpha, max atom move = 1 1.73883e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58033 | 0.58033 | 0.58033 | 0.0 | 85.96 Neigh | 0.015894 | 0.015894 | 0.015894 | 0.0 | 2.35 Comm | 0.018636 | 0.018636 | 0.018636 | 0.0 | 2.76 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.09 Other | | 0.05951 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064728 -389.56379 -389.56379 85.633922 40.06529 47.755252 169.08122 -389.56379 0 1064800 -389.5641 -389.5641 -18.82014 -23.017275 -13.74346 -19.699685 -389.5641 0 1064900 -389.5641 -389.5641 0.061363258 0.051535816 0.069865531 0.062688429 -389.5641 0 1065000 -389.5641 -389.5641 -0.011202667 -0.064418852 -0.00398437 0.034795219 -389.5641 0 1065100 -389.5641 -389.5641 -0.0030034117 -0.010574479 0.0022985754 -0.0007343314 -389.5641 0 1065200 -389.5641 -389.5641 2.0328429e-05 2.2256149e-05 2.2799762e-05 1.5929378e-05 -389.5641 0 1065300 -389.5641 -389.5641 -3.5473889e-06 1.3992851e-07 -5.238515e-06 -5.5435802e-06 -389.5641 0 1065400 -389.5641 -389.5641 -1.6701952e-09 -2.8675971e-09 -3.3245104e-09 1.1815218e-09 -389.5641 0 1065444 -389.5641 -389.5641 8.7470584e-10 1.1525232e-09 6.9236914e-10 7.7922518e-10 -389.5641 0 Loop time of 0.711445 on 1 procs for 716 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 = -389.563789773 -389.564101469 -389.564101469 Force two-norm initial, final = 0.222117 2.99029e-12 Force max component initial, final = 0.203525 1.3875e-12 Final line search alpha, max atom move = 1 1.3875e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60954 | 0.60954 | 0.60954 | 0.0 | 85.68 Neigh | 0.020433 | 0.020433 | 0.020433 | 0.0 | 2.87 Comm | 0.020269 | 0.020269 | 0.020269 | 0.0 | 2.85 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.10 Other | | 0.06038 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 52 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 : 1065444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065444 -389.52363 -389.52363 124.5681 69.421146 55.393793 248.88936 -389.52363 0 1065500 -389.52423 -389.52423 3.2820106 -0.43491975 7.5795032 2.7014483 -389.52423 0 1065600 -389.52426 -389.52426 -0.74938319 0.061575191 -1.7572007 -0.55252405 -389.52426 0 1065700 -389.52426 -389.52426 -1.183438 -0.76022872 -1.8792262 -0.91085902 -389.52426 0 1065800 -389.52426 -389.52426 1.4077316 1.1764259 0.41271053 2.6340583 -389.52426 0 1065900 -389.52427 -389.52427 0.049160789 0.076133859 0.035131229 0.036217278 -389.52427 0 1066000 -389.52427 -389.52427 0.004323298 0.0048877313 0.0074216503 0.00066051227 -389.52427 0 1066100 -389.52427 -389.52427 1.2016541e-05 1.480469e-05 4.3326838e-06 1.6912247e-05 -389.52427 0 1066200 -389.52427 -389.52427 -1.2184913e-06 -1.1927958e-06 -1.2478585e-06 -1.2148197e-06 -389.52427 0 1066300 -389.52427 -389.52427 4.6799996e-08 6.6867455e-08 2.9959842e-08 4.357269e-08 -389.52427 0 1066304 -389.52427 -389.52427 6.7725934e-09 -7.8984966e-09 4.4999776e-08 -1.67835e-08 -389.52427 0 Loop time of 0.858912 on 1 procs for 860 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 = -389.523628323 -389.524265065 -389.524265065 Force two-norm initial, final = 0.324583 5.94165e-11 Force max component initial, final = 0.299626 5.41874e-11 Final line search alpha, max atom move = 1 5.41874e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73045 | 0.73045 | 0.73045 | 0.0 | 85.04 Neigh | 0.031799 | 0.031799 | 0.031799 | 0.0 | 3.70 Comm | 0.024435 | 0.024435 | 0.024435 | 0.0 | 2.84 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.09 Other | | 0.07123 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 1066304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066304 -389.47933 -389.47933 150.92177 90.032314 55.584074 307.14893 -389.47933 0 1066400 -389.48026 -389.48026 -6.8866271 -7.3922491 -6.8057585 -6.4618736 -389.48026 0 1066500 -389.48027 -389.48027 1.1383149 1.0350001 1.1157256 1.2642191 -389.48027 0 1066600 -389.48027 -389.48027 0.026187547 -0.057022581 0.18470288 -0.04911766 -389.48027 0 1066658 -389.48027 -389.48027 -0.00027699741 0.00038488603 0.0021916178 -0.0034074961 -389.48027 0 Loop time of 0.385847 on 1 procs for 354 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 = -389.47932999 -389.480267302 -389.480267302 Force two-norm initial, final = 0.398025 6.58009e-06 Force max component initial, final = 0.369827 4.10236e-06 Final line search alpha, max atom move = 1 4.10236e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31454 | 0.31454 | 0.31454 | 0.0 | 81.52 Neigh | 0.027597 | 0.027597 | 0.027597 | 0.0 | 7.15 Comm | 0.011775 | 0.011775 | 0.011775 | 0.0 | 3.05 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.09 Other | | 0.03154 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066658 -389.43602 -389.43602 164.61982 100.69508 51.381694 341.7827 -389.43602 0 1066700 -389.43704 -389.43704 5.9267966 11.80961 1.8422099 4.1285695 -389.43704 0 1066800 -389.43714 -389.43714 0.076489223 -0.22608674 0.33353803 0.12201638 -389.43714 0 1066900 -389.43714 -389.43714 0.042220432 0.051915242 -0.02356617 0.098312224 -389.43714 0 1067000 -389.43714 -389.43714 0.22488376 0.21304607 0.22454554 0.23705967 -389.43714 0 1067036 -389.43714 -389.43714 0.03823828 0.081686731 0.014712413 0.018315695 -389.43714 0 Loop time of 0.393874 on 1 procs for 378 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 = -389.436015919 -389.437139912 -389.437139912 Force two-norm initial, final = 0.440083 0.000156393 Force max component initial, final = 0.411621 9.83995e-05 Final line search alpha, max atom move = 1 9.83995e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31627 | 0.31627 | 0.31627 | 0.0 | 80.30 Neigh | 0.03385 | 0.03385 | 0.03385 | 0.0 | 8.59 Comm | 0.012114 | 0.012114 | 0.012114 | 0.0 | 3.08 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.09 Other | | 0.03118 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067036 -389.39781 -389.39781 165.94255 100.03292 45.043654 352.75109 -389.39781 0 1067100 -389.39889 -389.39889 7.7829847 7.8537829 7.8594006 7.6357706 -389.39889 0 1067200 -389.39895 -389.39895 -2.9758638 -2.8854674 -4.4524697 -1.5896544 -389.39895 0 1067300 -389.39895 -389.39895 0.17287546 0.18582503 0.040652751 0.29214861 -389.39895 0 1067400 -389.39895 -389.39895 -0.0002124338 -0.0069776265 0.0063423441 -2.0189961e-06 -389.39895 0 1067500 -389.39895 -389.39895 -9.9791808e-06 -1.7504604e-05 -1.3346949e-06 -1.1098244e-05 -389.39895 0 1067600 -389.39895 -389.39895 1.1918332e-08 -2.714805e-07 2.6639292e-07 4.0842573e-08 -389.39895 0 1067700 -389.39895 -389.39895 -3.0770858e-09 -2.4647269e-09 -2.1288532e-09 -4.6376774e-09 -389.39895 0 1067760 -389.39895 -389.39895 1.5166911e-09 -1.0708868e-08 6.8798964e-09 8.379045e-09 -389.39895 0 Loop time of 0.737645 on 1 procs for 724 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 = -389.397812399 -389.39895437 -389.39895437 Force two-norm initial, final = 0.450582 1.91761e-11 Force max component initial, final = 0.424939 1.29032e-11 Final line search alpha, max atom move = 1 1.29032e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62471 | 0.62471 | 0.62471 | 0.0 | 84.69 Neigh | 0.029723 | 0.029723 | 0.029723 | 0.0 | 4.03 Comm | 0.020955 | 0.020955 | 0.020955 | 0.0 | 2.84 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.10 Other | | 0.0614 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 68 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 : 1067760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067760 -389.3675 -389.3675 153.80832 85.24851 37.363213 338.81324 -389.3675 0 1067800 -389.36833 -389.36833 -20.788032 -26.892257 -11.716576 -23.755263 -389.36833 0 1067900 -389.36848 -389.36848 -2.2478416 -4.298619 0.81184515 -3.2567508 -389.36848 0 1068000 -389.36848 -389.36848 -0.080184003 0.070582744 -0.28666461 -0.024470147 -389.36848 0 1068100 -389.36848 -389.36848 0.20750324 0.17576012 0.16991861 0.27683099 -389.36848 0 1068200 -389.36848 -389.36848 -0.02045917 -0.022066183 -0.01774802 -0.021563306 -389.36848 0 1068300 -389.36848 -389.36848 -0.0040340332 -0.0044700519 -0.0033162164 -0.0043158315 -389.36848 0 1068400 -389.36848 -389.36848 -2.0548276e-05 -3.2105268e-05 -4.5586473e-05 1.6046912e-05 -389.36848 0 1068500 -389.36848 -389.36848 8.042344e-07 7.2573547e-07 8.384227e-07 8.4854502e-07 -389.36848 0 1068545 -389.36848 -389.36848 8.9088312e-09 8.9915562e-09 8.3736825e-09 9.3612548e-09 -389.36848 0 Loop time of 0.78278 on 1 procs for 785 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 = -389.367502687 -389.368478077 -389.368478077 Force two-norm initial, final = 0.427556 2.38138e-11 Force max component initial, final = 0.408259 1.12783e-11 Final line search alpha, max atom move = 1 1.12783e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66795 | 0.66795 | 0.66795 | 0.0 | 85.33 Neigh | 0.026178 | 0.026178 | 0.026178 | 0.0 | 3.34 Comm | 0.02218 | 0.02218 | 0.02218 | 0.0 | 2.83 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.10 Other | | 0.06557 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068545 -389.34647 -389.34647 132.5872 60.49072 31.683217 305.58766 -389.34647 0 1068600 -389.34712 -389.34712 -2.3282485 4.768986 -12.147864 0.39413286 -389.34712 0 1068700 -389.34717 -389.34717 0.012158108 0.35471809 0.12102142 -0.43926519 -389.34717 0 1068800 -389.34717 -389.34717 -0.0077828493 -0.0400775 0.011633518 0.005095434 -389.34717 0 1068900 -389.34717 -389.34717 0.034299845 0.03614263 0.035844278 0.030912628 -389.34717 0 1069000 -389.34717 -389.34717 -6.5064967e-07 -4.834638e-05 2.8110666e-05 1.8283766e-05 -389.34717 0 1069057 -389.34717 -389.34717 -0.00017378057 -0.00018934052 -0.00011545801 -0.00021654317 -389.34717 0 Loop time of 0.516135 on 1 procs for 512 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 = -389.346465765 -389.347170449 -389.347170449 Force two-norm initial, final = 0.380073 3.74252e-07 Force max component initial, final = 0.368318 2.60956e-07 Final line search alpha, max atom move = 1 2.60956e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43456 | 0.43456 | 0.43456 | 0.0 | 84.19 Neigh | 0.022499 | 0.022499 | 0.022499 | 0.0 | 4.36 Comm | 0.014666 | 0.014666 | 0.014666 | 0.0 | 2.84 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.10 Other | | 0.04383 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 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 : 1069057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069057 -389.33506 -389.33506 105.96524 29.872082 29.319693 258.70394 -389.33506 0 1069100 -389.33545 -389.33545 -39.113053 -40.525281 -38.516694 -38.297186 -389.33545 0 1069200 -389.33549 -389.33549 1.7714485 1.4494027 3.3755518 0.48939084 -389.33549 0 1069300 -389.33549 -389.33549 0.68431957 0.99890092 0.95207618 0.1019816 -389.33549 0 1069400 -389.33549 -389.33549 0.65497911 0.84005718 0.87196703 0.25291311 -389.33549 0 1069500 -389.33549 -389.33549 -0.042482947 -0.058635928 -0.050083766 -0.018729147 -389.33549 0 1069600 -389.33549 -389.33549 -0.065142913 -0.08467232 -0.078932783 -0.031823635 -389.33549 0 1069700 -389.33549 -389.33549 -0.010709137 -0.010260743 -0.021178715 -0.00068795357 -389.33549 0 1069800 -389.33549 -389.33549 -0.00049495035 -0.00049089022 -0.00050515477 -0.00048880604 -389.33549 0 1069887 -389.33549 -389.33549 -1.0882916e-07 -9.5461041e-08 -3.0448091e-07 7.3454483e-08 -389.33549 0 Loop time of 0.793037 on 1 procs for 830 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 = -389.335060177 -389.335488948 -389.335488948 Force two-norm initial, final = 0.317436 6.37691e-10 Force max component initial, final = 0.311881 3.67176e-10 Final line search alpha, max atom move = 1 3.67176e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68558 | 0.68558 | 0.68558 | 0.0 | 86.45 Neigh | 0.016901 | 0.016901 | 0.016901 | 0.0 | 2.13 Comm | 0.022547 | 0.022547 | 0.022547 | 0.0 | 2.84 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.09 Other | | 0.06713 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1069887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069887 -389.33292 -389.33292 76.021197 -3.7184627 28.966424 202.81563 -389.33292 0 1069900 -389.33304 -389.33304 -69.486347 -68.674318 -40.279438 -99.505284 -389.33304 0 1070000 -389.33314 -389.33314 -1.3596586 -2.2811927 -0.25173831 -1.5460448 -389.33314 0 1070100 -389.33314 -389.33314 -0.57006935 0.11955463 -0.49127557 -1.3384871 -389.33314 0 1070200 -389.33314 -389.33314 -0.65317246 -0.97438005 -0.28229613 -0.7028412 -389.33314 0 1070300 -389.33314 -389.33314 0.24076482 0.37806108 0.081090605 0.26314278 -389.33314 0 1070400 -389.33314 -389.33314 0.15101067 0.11061986 0.21450377 0.12790839 -389.33314 0 1070500 -389.33314 -389.33314 0.037111677 0.051481582 0.01808097 0.04177248 -389.33314 0 1070600 -389.33314 -389.33314 -0.011536598 -0.010810775 -0.01284123 -0.010957788 -389.33314 0 1070700 -389.33314 -389.33314 -5.3171947e-05 -5.0102008e-05 -5.3400196e-05 -5.6013637e-05 -389.33314 0 1070800 -389.33314 -389.33314 5.9786283e-09 2.2965042e-08 -6.1710807e-09 1.1419242e-09 -389.33314 0 1070847 -389.33314 -389.33314 2.0878468e-08 3.2227296e-08 9.4222126e-09 2.0985895e-08 -389.33314 0 Loop time of 0.93875 on 1 procs for 960 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 = -389.332915608 -389.333142153 -389.333142153 Force two-norm initial, final = 0.248305 4.80921e-11 Force max component initial, final = 0.244549 3.8866e-11 Final line search alpha, max atom move = 1 3.8866e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80944 | 0.80944 | 0.80944 | 0.0 | 86.23 Neigh | 0.019703 | 0.019703 | 0.019703 | 0.0 | 2.10 Comm | 0.027092 | 0.027092 | 0.027092 | 0.0 | 2.89 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.10 Other | | 0.08142 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 45 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 : 1070847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070847 -389.33913 -389.33913 45.148006 -36.675735 28.990421 143.12933 -389.33913 0 1070900 -389.33925 -389.33925 -3.6198804 -4.9576641 -9.3673962 3.4654192 -389.33925 0 1071000 -389.33926 -389.33926 -3.0795821 -6.1308569 -1.1755641 -1.9323252 -389.33926 0 1071100 -389.33926 -389.33926 -1.3638062 -0.054206581 -2.6720231 -1.3651888 -389.33926 0 1071200 -389.33927 -389.33927 7.0432938 9.11631 8.7023359 3.3112356 -389.33927 0 1071300 -389.33927 -389.33927 0.025726057 -0.22202795 0.25518297 0.044023154 -389.33927 0 1071400 -389.33927 -389.33927 -0.00058568998 0.0060912785 0.0056049137 -0.013453262 -389.33927 0 1071500 -389.33927 -389.33927 -0.00085821936 0.0012795784 -0.0015908726 -0.0022633639 -389.33927 0 1071581 -389.33927 -389.33927 5.9558792e-05 9.2562079e-05 7.2885556e-05 1.322874e-05 -389.33927 0 Loop time of 0.705967 on 1 procs for 734 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 = -389.339132319 -389.339266244 -389.339266244 Force two-norm initial, final = 0.184234 2.92865e-07 Force max component initial, final = 0.172602 1.11642e-07 Final line search alpha, max atom move = 1 1.11642e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60926 | 0.60926 | 0.60926 | 0.0 | 86.30 Neigh | 0.017185 | 0.017185 | 0.017185 | 0.0 | 2.43 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 2.78 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.10 Other | | 0.05906 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1071581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071581 -389.35232 -389.35232 16.770299 -63.937655 29.136789 85.111763 -389.35232 0 1071600 -389.35245 -389.35245 -0.57541509 -0.6907518 0.40933161 -1.4448251 -389.35245 0 1071700 -389.35246 -389.35246 -0.43916143 0.025596453 -0.39369536 -0.94938537 -389.35246 0 1071800 -389.35246 -389.35246 -0.22310744 -0.029614814 -0.31008143 -0.32962609 -389.35246 0 1071900 -389.35246 -389.35246 -0.1112409 -0.0056707043 -0.19675932 -0.13129268 -389.35246 0 1072000 -389.35246 -389.35246 -0.0026768175 -0.0016537614 -0.0044798584 -0.0018968326 -389.35246 0 1072100 -389.35246 -389.35246 -0.00025779875 0.00068575289 -0.00064622075 -0.00081292839 -389.35246 0 1072200 -389.35246 -389.35246 -1.0552704e-06 1.998897e-06 -8.0200504e-06 2.8553421e-06 -389.35246 0 1072300 -389.35246 -389.35246 2.1770308e-09 5.2467681e-08 2.9468122e-08 -7.5404711e-08 -389.35246 0 1072394 -389.35246 -389.35246 6.2444841e-09 1.8446069e-08 1.6919081e-10 1.1819271e-10 -389.35246 0 Loop time of 0.771275 on 1 procs for 813 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 = -389.352324253 -389.352457941 -389.352457941 Force two-norm initial, final = 0.139352 2.25998e-11 Force max component initial, final = 0.102645 2.22494e-11 Final line search alpha, max atom move = 1 2.22494e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67149 | 0.67149 | 0.67149 | 0.0 | 87.06 Neigh | 0.0099461 | 0.0099461 | 0.0099461 | 0.0 | 1.29 Comm | 0.021664 | 0.021664 | 0.021664 | 0.0 | 2.81 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.06725 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 23 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 : 1072394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072394 -389.37051 -389.37051 -6.7321861 -82.451724 29.072135 33.183031 -389.37051 0 1072400 -389.37066 -389.37066 3.8630936 -3.2741117 10.688933 4.1744592 -389.37066 0 1072500 -389.37068 -389.37068 -0.014260952 -0.32516089 -0.079236398 0.36161443 -389.37068 0 1072600 -389.37068 -389.37068 0.094928085 0.21139519 0.12684295 -0.053453884 -389.37068 0 1072700 -389.37068 -389.37068 0.025850466 0.027996421 0.016186467 0.03336851 -389.37068 0 1072800 -389.37068 -389.37068 0.00077365398 0.00031325432 -0.00055745146 0.0025651591 -389.37068 0 1072900 -389.37068 -389.37068 1.991858e-05 7.0641282e-06 4.6069693e-05 6.6219179e-06 -389.37068 0 1073000 -389.37068 -389.37068 -1.1201207e-08 -5.0677632e-09 -9.071561e-09 -1.9464296e-08 -389.37068 0 1073004 -389.37068 -389.37068 3.475843e-09 1.213367e-08 3.7537677e-09 -5.4599085e-09 -389.37068 0 Loop time of 0.576123 on 1 procs for 610 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 = -389.370505028 -389.370677637 -389.370677637 Force two-norm initial, final = 0.122685 2.79859e-11 Force max component initial, final = 0.099439 1.46353e-11 Final line search alpha, max atom move = 1 1.46353e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50254 | 0.50254 | 0.50254 | 0.0 | 87.23 Neigh | 0.0064392 | 0.0064392 | 0.0064392 | 0.0 | 1.12 Comm | 0.016405 | 0.016405 | 0.016405 | 0.0 | 2.85 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.10 Other | | 0.05004 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 : 1073004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073004 -389.39098 -389.39098 -24.405929 -91.995036 28.440235 -9.6629845 -389.39098 0 1073100 -389.39118 -389.39118 -0.00040759167 0.0068489122 0.0065522408 -0.014623928 -389.39118 0 1073200 -389.39118 -389.39118 0.0016560724 0.0016067718 0.0021428437 0.0012186016 -389.39118 0 1073286 -389.39118 -389.39118 7.1449468e-05 -8.5731766e-06 0.00065369325 -0.00043077167 -389.39118 0 Loop time of 0.281024 on 1 procs for 282 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 = -389.390981734 -389.391178194 -389.391178194 Force two-norm initial, final = 0.126859 9.71452e-07 Force max component initial, final = 0.110946 7.88248e-07 Final line search alpha, max atom move = 1 7.88248e-07 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24443 | 0.24443 | 0.24443 | 0.0 | 86.98 Neigh | 0.0039036 | 0.0039036 | 0.0039036 | 0.0 | 1.39 Comm | 0.0077279 | 0.0077279 | 0.0077279 | 0.0 | 2.75 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.10 Other | | 0.02465 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073286 -389.41038 -389.41038 -33.402611 -90.552938 28.598748 -38.253644 -389.41038 0 1073300 -389.41054 -389.41054 14.116294 39.338657 -7.9009265 10.911152 -389.41054 0 1073400 -389.41055 -389.41055 0.41015329 0.23680075 0.074096025 0.91956311 -389.41055 0 1073500 -389.41055 -389.41055 0.31193351 0.56662442 0.32595005 0.043226076 -389.41055 0 1073600 -389.41055 -389.41055 0.016224917 3.7867221e-05 0.01050535 0.038131535 -389.41055 0 1073650 -389.41055 -389.41055 -0.00067189775 -0.0021920524 9.8866633e-05 7.7492564e-05 -389.41055 0 Loop time of 0.367382 on 1 procs for 364 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 = -389.410378807 -389.410550126 -389.410550126 Force two-norm initial, final = 0.131142 1.58055e-05 Force max component initial, final = 0.109202 3.85306e-06 Final line search alpha, max atom move = 1 3.85306e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32085 | 0.32085 | 0.32085 | 0.0 | 87.33 Neigh | 0.0034971 | 0.0034971 | 0.0034971 | 0.0 | 0.95 Comm | 0.010157 | 0.010157 | 0.010157 | 0.0 | 2.76 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.11 Other | | 0.03242 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073650 -389.42485 -389.42485 -30.459816 -76.017936 32.193728 -47.555241 -389.42485 0 1073700 -389.42495 -389.42495 0.95926046 -0.14712335 1.6918551 1.3330497 -389.42495 0 1073800 -389.42495 -389.42495 0.32467775 0.59625494 -0.02958378 0.4073621 -389.42495 0 1073900 -389.42495 -389.42495 0.32958977 0.32930571 -0.03350857 0.69297218 -389.42495 0 1074000 -389.42495 -389.42495 0.056281203 0.12287142 0.066142185 -0.020169995 -389.42495 0 1074100 -389.42495 -389.42495 0.0024816095 0.0032865713 0.0026609437 0.0014973137 -389.42495 0 1074200 -389.42495 -389.42495 0.00023954814 0.00028333168 0.00014193855 0.00029337418 -389.42495 0 1074300 -389.42495 -389.42495 4.6482082e-06 -2.6628795e-05 -2.1323876e-05 6.1897296e-05 -389.42495 0 1074400 -389.42495 -389.42495 -1.3734396e-06 -1.9529731e-06 -2.0144042e-06 -1.5294136e-07 -389.42495 0 1074444 -389.42495 -389.42495 -5.1244827e-09 -2.7754291e-09 2.4863651e-08 -3.746167e-08 -389.42495 0 Loop time of 0.742883 on 1 procs for 794 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 = -389.424852952 -389.424950498 -389.424950498 Force two-norm initial, final = 0.119029 5.49671e-11 Force max component initial, final = 0.0916678 4.51735e-11 Final line search alpha, max atom move = 1 4.51735e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65151 | 0.65151 | 0.65151 | 0.0 | 87.70 Neigh | 0.0036011 | 0.0036011 | 0.0036011 | 0.0 | 0.48 Comm | 0.020566 | 0.020566 | 0.020566 | 0.0 | 2.77 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.10 Other | | 0.06631 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074444 -389.43042 -389.43042 -16.255882 -52.135309 40.324848 -36.957184 -389.43042 0 1074500 -389.43045 -389.43045 0.58386714 -0.7341616 1.5142312 0.97153177 -389.43045 0 1074600 -389.43045 -389.43045 0.5273295 1.5535596 0.13022354 -0.10179464 -389.43045 0 1074700 -389.43045 -389.43045 0.38870708 0.51047798 0.046269141 0.60937412 -389.43045 0 1074800 -389.43045 -389.43045 0.95165795 1.3967959 0.8542361 0.60394184 -389.43045 0 1074900 -389.43045 -389.43045 -0.00034110932 0.0046204401 -0.0062192485 0.00057548043 -389.43045 0 1074948 -389.43045 -389.43045 -0.00035263323 -0.00040756193 -0.00030282584 -0.00034751193 -389.43045 0 Loop time of 0.468479 on 1 procs for 504 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 = -389.430424952 -389.430446678 -389.430446678 Force two-norm initial, final = 0.0917654 8.66066e-07 Force max component initial, final = 0.0628652 4.91461e-07 Final line search alpha, max atom move = 1 4.91461e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40898 | 0.40898 | 0.40898 | 0.0 | 87.30 Neigh | 0.0044727 | 0.0044727 | 0.0044727 | 0.0 | 0.95 Comm | 0.012968 | 0.012968 | 0.012968 | 0.0 | 2.77 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.10 Other | | 0.04149 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074948 -389.42347 -389.42347 7.005167 -24.867811 53.039263 -7.1559515 -389.42347 0 1075000 -389.4235 -389.4235 0.053238008 -0.27886601 -0.012313124 0.45089316 -389.4235 0 1075100 -389.4235 -389.4235 -0.0081409294 0.069752655 -0.0038803856 -0.090295057 -389.4235 0 1075200 -389.4235 -389.4235 -0.0019591884 0.011627758 -0.020746422 0.0032410991 -389.4235 0 1075300 -389.4235 -389.4235 -0.00063472698 0.00325085 -0.0054789268 0.00032389592 -389.4235 0 1075400 -389.4235 -389.4235 -2.9972887e-05 -7.4823089e-05 -0.00021659487 0.0002014993 -389.4235 0 1075500 -389.4235 -389.4235 -5.2812663e-07 -3.7525436e-07 -5.8028749e-07 -6.2883802e-07 -389.4235 0 1075600 -389.4235 -389.4235 5.7580173e-09 4.0727397e-09 6.8733276e-09 6.3279846e-09 -389.4235 0 1075629 -389.4235 -389.4235 5.0811953e-09 6.9014225e-09 4.5838263e-09 3.7583371e-09 -389.4235 0 Loop time of 0.634592 on 1 procs for 681 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 = -389.423472533 -389.423495712 -389.423495712 Force two-norm initial, final = 0.0731414 1.13572e-11 Force max component initial, final = 0.0639534 8.32209e-12 Final line search alpha, max atom move = 1 8.32209e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55787 | 0.55787 | 0.55787 | 0.0 | 87.91 Neigh | 0.0022593 | 0.0022593 | 0.0022593 | 0.0 | 0.36 Comm | 0.017605 | 0.017605 | 0.017605 | 0.0 | 2.77 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.10 Other | | 0.05606 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1075629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075629 -389.40128 -389.40128 36.398361 -1.2334807 69.950664 40.4779 -389.40128 0 1075700 -389.40149 -389.40149 -1.140904 -2.6168199 -0.50469306 -0.30119893 -389.40149 0 1075800 -389.40149 -389.40149 -0.52609086 -0.52307157 -0.10475969 -0.95044132 -389.40149 0 1075900 -389.40149 -389.40149 -0.76788189 -0.089419564 -1.0066357 -1.2075904 -389.40149 0 1076000 -389.40149 -389.40149 -0.13482282 -0.73240267 -0.12275448 0.45068868 -389.40149 0 1076100 -389.40149 -389.40149 -0.00084895065 -0.00083549798 -0.00088280746 -0.00082854651 -389.40149 0 1076200 -389.40149 -389.40149 -5.4782961e-07 6.3568348e-07 -1.6579163e-06 -6.2125598e-07 -389.40149 0 1076300 -389.40149 -389.40149 -2.712649e-09 7.6501183e-09 2.4239217e-08 -4.0027283e-08 -389.40149 0 1076349 -389.40149 -389.40149 -2.3741266e-08 -8.8545904e-09 -6.5194894e-09 -5.5849719e-08 -389.40149 0 Loop time of 0.676444 on 1 procs for 720 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 = -389.401284039 -389.401486771 -389.401486771 Force two-norm initial, final = 0.109153 6.93758e-11 Force max component initial, final = 0.0843457 6.73453e-11 Final line search alpha, max atom move = 1 6.73453e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59508 | 0.59508 | 0.59508 | 0.0 | 87.97 Neigh | 0.0019031 | 0.0019031 | 0.0019031 | 0.0 | 0.28 Comm | 0.018979 | 0.018979 | 0.018979 | 0.0 | 2.81 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.10 Other | | 0.05968 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1076349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076349 -389.3626 -389.3626 69.654981 13.649205 90.36341 104.95233 -389.3626 0 1076400 -389.36326 -389.36326 3.2174753 14.976845 -2.5017596 -2.8226591 -389.36326 0 1076500 -389.36327 -389.36327 -0.069061459 -0.033213882 -0.063255022 -0.11071547 -389.36327 0 1076600 -389.36327 -389.36327 -0.0073808866 -0.013125582 -0.022005602 0.012988525 -389.36327 0 1076700 -389.36327 -389.36327 -0.020257672 -0.018951451 -0.017147134 -0.024674429 -389.36327 0 1076800 -389.36327 -389.36327 -2.6333054e-06 8.9636911e-06 -1.0034209e-05 -6.8293982e-06 -389.36327 0 1076900 -389.36327 -389.36327 -5.4820014e-07 -5.4541348e-07 -5.8755386e-07 -5.1163309e-07 -389.36327 0 1077000 -389.36327 -389.36327 1.3551509e-08 -6.1967118e-09 4.1524449e-08 5.3267906e-09 -389.36327 0 1077041 -389.36327 -389.36327 1.3873861e-11 -2.8038418e-10 1.8290396e-11 3.0371537e-10 -389.36327 0 Loop time of 0.691632 on 1 procs for 692 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 = -389.362596229 -389.363272621 -389.363272621 Force two-norm initial, final = 0.188251 2.12902e-12 Force max component initial, final = 0.126559 5.51455e-13 Final line search alpha, max atom move = 1 5.51455e-13 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59493 | 0.59493 | 0.59493 | 0.0 | 86.02 Neigh | 0.014304 | 0.014304 | 0.014304 | 0.0 | 2.07 Comm | 0.019443 | 0.019443 | 0.019443 | 0.0 | 2.81 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.10 Other | | 0.06211 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077041 -389.30812 -389.30812 110.99569 31.403576 113.24634 188.33715 -389.30812 0 1077100 -389.30969 -389.30969 7.5746123 6.3371422 38.761656 -22.374961 -389.30969 0 1077200 -389.30971 -389.30971 -0.67956604 -0.67969157 0.14137091 -1.5003775 -389.30971 0 1077300 -389.30971 -389.30971 -1.0812025 -1.866084 -1.9787176 0.60119412 -389.30971 0 1077400 -389.30971 -389.30971 0.006688116 0.1871401 0.19691401 -0.36398976 -389.30971 0 1077500 -389.30971 -389.30971 -0.093194601 -0.072012699 -0.10145109 -0.10612002 -389.30971 0 1077600 -389.30971 -389.30971 0.022690406 0.020098305 0.026692138 0.021280775 -389.30971 0 1077700 -389.30971 -389.30971 0.0010436448 0.0012999982 0.0011213343 0.00070960178 -389.30971 0 1077800 -389.30971 -389.30971 8.9576212e-05 8.1640502e-05 7.1684918e-05 0.00011540322 -389.30971 0 1077900 -389.30971 -389.30971 2.336981e-09 -1.7004376e-09 6.9125847e-09 1.798796e-09 -389.30971 0 1077951 -389.30971 -389.30971 -4.1583839e-09 9.5143502e-09 -1.4415282e-08 -7.5742204e-09 -389.30971 0 Loop time of 0.911375 on 1 procs for 910 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 = -389.308120558 -389.309712665 -389.309712665 Force two-norm initial, final = 0.295082 2.4009e-11 Force max component initial, final = 0.22714 1.73866e-11 Final line search alpha, max atom move = 1 1.73866e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78473 | 0.78473 | 0.78473 | 0.0 | 86.10 Neigh | 0.019016 | 0.019016 | 0.019016 | 0.0 | 2.09 Comm | 0.025916 | 0.025916 | 0.025916 | 0.0 | 2.84 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.03 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.10 Other | | 0.08052 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 1077951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077951 -389.24112 -389.24112 164.11745 67.564701 136.69842 288.08923 -389.24112 0 1078000 -389.24413 -389.24413 15.118703 14.975427 6.0340578 24.346625 -389.24413 0 1078100 -389.24423 -389.24423 2.764199 3.8588456 3.3153819 1.1183695 -389.24423 0 1078200 -389.24423 -389.24423 0.48049545 -0.038758088 -0.16614788 1.6463923 -389.24423 0 1078300 -389.24423 -389.24423 0.81166686 0.2136331 0.77583791 1.4455296 -389.24423 0 1078400 -389.24423 -389.24423 0.034011301 0.026719932 0.061216395 0.014097578 -389.24423 0 1078500 -389.24423 -389.24423 0.012026738 -0.005542467 0.012917363 0.028705317 -389.24423 0 1078600 -389.24423 -389.24423 0.026150254 0.11638598 0.0021127203 -0.040047941 -389.24423 0 1078700 -389.24423 -389.24423 0.0031147945 0.051946259 -0.019625891 -0.022975985 -389.24423 0 1078800 -389.24423 -389.24423 5.8386264e-06 -2.0731856e-07 -8.2485802e-06 2.5971778e-05 -389.24423 0 1078900 -389.24423 -389.24423 -5.7665637e-07 -5.3777236e-06 1.0718999e-05 -7.071244e-06 -389.24423 0 1079000 -389.24423 -389.24423 -1.3054078e-09 6.0532726e-10 -6.3332389e-09 1.8116882e-09 -389.24423 0 1079024 -389.24423 -389.24423 -1.1022434e-08 -1.2346297e-08 -1.1807677e-08 -8.9133291e-09 -389.24423 0 Loop time of 1.0563 on 1 procs for 1073 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 = -389.241119361 -389.244227942 -389.244227942 Force two-norm initial, final = 0.425869 2.37641e-11 Force max component initial, final = 0.347523 1.49012e-11 Final line search alpha, max atom move = 1 1.49012e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90268 | 0.90268 | 0.90268 | 0.0 | 85.46 Neigh | 0.029602 | 0.029602 | 0.029602 | 0.0 | 2.80 Comm | 0.030654 | 0.030654 | 0.030654 | 0.0 | 2.90 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.10 Other | | 0.0921 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 64 Dangerous builds = 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 : 1079024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079024 -389.16782 -389.16782 224.52887 120.56774 157.62871 395.39014 -389.16782 0 1079100 -389.17304 -389.17304 -2.5809287 -1.7299572 -2.8115317 -3.201297 -389.17304 0 1079200 -389.1731 -389.1731 1.4451945 1.3665404 1.5803548 1.3886882 -389.1731 0 1079300 -389.1731 -389.1731 -0.82245341 -1.10852 -0.35677056 -1.0020697 -389.1731 0 1079400 -389.1731 -389.1731 0.045652249 0.0080686331 0.31607672 -0.1871886 -389.1731 0 1079500 -389.1731 -389.1731 0.28934604 0.40067306 0.33612521 0.13123986 -389.1731 0 1079600 -389.1731 -389.1731 -0.084082994 -0.24295665 -0.0381095 0.028817163 -389.1731 0 1079700 -389.1731 -389.1731 -0.0048057349 0.0060037864 0.056012485 -0.076433476 -389.1731 0 1079800 -389.1731 -389.1731 0.0055481336 -0.063743675 0.047882148 0.032505928 -389.1731 0 1079900 -389.1731 -389.1731 0.00039256859 0.00018014744 0.0002717792 0.00072577914 -389.1731 0 1080000 -389.1731 -389.1731 1.4475525e-05 1.1126488e-05 1.4703966e-05 1.7596122e-05 -389.1731 0 1080100 -389.1731 -389.1731 8.4011073e-07 5.25616e-07 3.0405125e-07 1.6906649e-06 -389.1731 0 1080200 -389.1731 -389.1731 -5.6119972e-09 -1.4536998e-08 -1.0986498e-08 8.6875043e-09 -389.1731 0 1080240 -389.1731 -389.1731 -9.9568655e-10 -7.4103234e-10 -9.2885619e-10 -1.3171711e-09 -389.1731 0 Loop time of 1.16834 on 1 procs for 1216 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 = -389.167824712 -389.173102112 -389.173102112 Force two-norm initial, final = 0.570098 2.70016e-12 Force max component initial, final = 0.477129 1.58946e-12 Final line search alpha, max atom move = 1 1.58946e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99617 | 0.99617 | 0.99617 | 0.0 | 85.26 Neigh | 0.037496 | 0.037496 | 0.037496 | 0.0 | 3.21 Comm | 0.033634 | 0.033634 | 0.033634 | 0.0 | 2.88 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.10 Other | | 0.09968 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080240 -389.09711 -389.09711 285.26257 185.42884 172.1622 498.19666 -389.09711 0 1080300 -389.10482 -389.10482 -4.0113862 -2.0156161 -8.050015 -1.9685275 -389.10482 0 1080400 -389.105 -389.105 -0.12814358 -0.0041990281 -0.11416232 -0.2660694 -389.105 0 1080500 -389.105 -389.105 -0.33844917 -0.17403305 -0.39651316 -0.44480132 -389.105 0 1080600 -389.105 -389.105 -0.21505806 -0.70900797 -0.64316915 0.70700294 -389.105 0 1080671 -389.105 -389.105 0.091429075 0.080841904 0.081483148 0.11196217 -389.105 0 Loop time of 0.455539 on 1 procs for 431 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 = -389.097114049 -389.105002033 -389.105002033 Force two-norm initial, final = 0.712267 0.000206406 Force max component initial, final = 0.601498 0.000135178 Final line search alpha, max atom move = 1 0.000135178 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36408 | 0.36408 | 0.36408 | 0.0 | 79.92 Neigh | 0.039141 | 0.039141 | 0.039141 | 0.0 | 8.59 Comm | 0.014392 | 0.014392 | 0.014392 | 0.0 | 3.16 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.09 Other | | 0.03743 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 82 Dangerous builds = 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 : 1080671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080671 -389.03901 -389.03901 337.2524 254.28235 176.35603 581.11884 -389.03901 0 1080700 -389.0483 -389.0483 -65.4074 -83.282817 0.54069705 -113.48008 -389.0483 0 1080800 -389.04923 -389.04923 -18.501918 -20.383324 -55.438284 20.315855 -389.04923 0 1080900 -389.04925 -389.04925 -4.6212788 1.8844676 -8.9121119 -6.836192 -389.04925 0 1081000 -389.04925 -389.04925 -2.3613041 -4.8135657 -1.5297962 -0.74055054 -389.04925 0 1081100 -389.04926 -389.04926 -0.057143973 -0.13602227 -0.083284952 0.047875308 -389.04926 0 1081200 -389.04926 -389.04926 -0.036936459 -0.060454685 -0.091012501 0.040657809 -389.04926 0 1081300 -389.04926 -389.04926 -0.004578729 -0.0056583373 -0.0069021718 -0.001175678 -389.04926 0 1081400 -389.04926 -389.04926 -2.4446207e-05 0.0016018268 -0.0014636008 -0.0002115646 -389.04926 0 1081500 -389.04926 -389.04926 2.0245424e-06 1.4246057e-05 -9.8050307e-06 1.6326006e-06 -389.04926 0 1081600 -389.04926 -389.04926 -7.9048144e-10 -1.9781793e-09 8.2992831e-10 -1.2231933e-09 -389.04926 0 1081700 -389.04926 -389.04926 2.5522929e-09 3.5397928e-10 6.2070702e-09 1.0958292e-09 -389.04926 0 1081800 -389.04926 -389.04926 -1.5479126e-09 -1.5110917e-09 -1.9394915e-09 -1.1931546e-09 -389.04926 0 1081804 -389.04926 -389.04926 8.2327902e-11 -9.0113675e-10 1.7425245e-10 9.7386801e-10 -389.04926 0 Loop time of 1.15822 on 1 procs for 1133 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 = -389.039009107 -389.049259621 -389.049259621 Force two-norm initial, final = 0.831836 2.05723e-12 Force max component initial, final = 0.7021 1.17663e-12 Final line search alpha, max atom move = 1 1.17663e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97805 | 0.97805 | 0.97805 | 0.0 | 84.44 Neigh | 0.046122 | 0.046122 | 0.046122 | 0.0 | 3.98 Comm | 0.034621 | 0.034621 | 0.034621 | 0.0 | 2.99 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.10 Other | | 0.098 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1081804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081804 -389.00159 -389.00159 369.03486 313.90704 167.16474 626.03281 -389.00159 0 1081900 -389.01277 -389.01277 -10.033076 -32.384291 -18.24442 20.529483 -389.01277 0 1082000 -389.01283 -389.01283 -3.9427692 -8.7013823 1.5075503 -4.6344756 -389.01283 0 1082100 -389.01283 -389.01283 -1.7720629 -0.68244954 -1.6925586 -2.9411805 -389.01283 0 1082200 -389.01283 -389.01283 -0.48989375 -0.04280954 -0.72906727 -0.69780445 -389.01283 0 1082300 -389.01283 -389.01283 -0.070986889 -0.31902051 0.14715522 -0.041095385 -389.01283 0 1082400 -389.01283 -389.01283 0.098387988 0.29608147 -0.12227463 0.12135713 -389.01283 0 1082500 -389.01283 -389.01283 0.0056131135 -0.047537684 0.03536789 0.029009135 -389.01283 0 1082600 -389.01283 -389.01283 0.011759661 0.023133918 0.01082749 0.001317574 -389.01283 0 1082700 -389.01283 -389.01283 8.908949e-05 9.1263072e-05 2.0897141e-05 0.00015510826 -389.01283 0 1082800 -389.01283 -389.01283 -6.4383745e-05 -4.727676e-05 1.509584e-05 -0.00016097031 -389.01283 0 1082900 -389.01283 -389.01283 -1.7486342e-07 -9.8718214e-08 -2.361484e-07 -1.8972365e-07 -389.01283 0 1083000 -389.01283 -389.01283 -1.2613897e-08 -1.8426332e-08 -1.1996045e-08 -7.4193128e-09 -389.01283 0 1083019 -389.01283 -389.01283 1.0514696e-08 8.0611629e-09 1.1589308e-08 1.1893618e-08 -389.01283 0 Loop time of 1.2398 on 1 procs for 1215 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 = -389.001594765 -389.012832639 -389.012832639 Force two-norm initial, final = 0.903176 2.57756e-11 Force max component initial, final = 0.75701 1.43822e-11 Final line search alpha, max atom move = 1 1.43822e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0479 | 1.0479 | 1.0479 | 0.0 | 84.52 Neigh | 0.049783 | 0.049783 | 0.049783 | 0.0 | 4.02 Comm | 0.036304 | 0.036304 | 0.036304 | 0.0 | 2.93 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.09 Other | | 0.1044 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 122 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 : 1083019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083019 -389.01707 -389.01707 -95.757643 -29.312621 -90.514661 -167.44565 -389.01707 0 1083100 -389.01762 -389.01762 -4.9798131 -3.1299281 -7.2587297 -4.5507814 -389.01762 0 1083200 -389.01765 -389.01765 0.87382952 0.99696509 0.1956001 1.4289234 -389.01765 0 1083300 -389.01765 -389.01765 0.55857593 0.76257589 1.0732875 -0.16013564 -389.01765 0 1083400 -389.01765 -389.01765 1.634865 1.3317681 1.8364756 1.7363513 -389.01765 0 1083500 -389.01765 -389.01765 -0.0022787183 -0.0082175515 -0.003468918 0.0048503146 -389.01765 0 1083600 -389.01765 -389.01765 -2.0672834e-05 -2.5242729e-05 -6.8105026e-06 -2.9965271e-05 -389.01765 0 1083609 -389.01765 -389.01765 2.6372974e-05 3.328622e-05 3.9343802e-05 6.4888987e-06 -389.01765 0 Loop time of 0.608919 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 = -389.017072043 -389.017651498 -389.017651498 Force two-norm initial, final = 0.237679 1.25495e-07 Force max component initial, final = 0.202667 4.76113e-08 Final line search alpha, max atom move = 1 4.76113e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49894 | 0.49894 | 0.49894 | 0.0 | 81.94 Neigh | 0.041312 | 0.041312 | 0.041312 | 0.0 | 6.78 Comm | 0.018251 | 0.018251 | 0.018251 | 0.0 | 3.00 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.09 Other | | 0.04975 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 94 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 : 1083609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083609 -388.98807 -388.98807 362.05074 340.96194 136.8459 608.34438 -388.98807 0 1083700 -388.99771 -388.99771 49.440729 35.240588 31.441404 81.640193 -388.99771 0 1083800 -388.99799 -388.99799 2.9720308 3.7376764 5.0597982 0.11861766 -388.99799 0 1083900 -388.998 -388.998 0.87243315 1.1520508 2.2435382 -0.77828953 -388.998 0 1084000 -388.998 -388.998 -0.02447935 -0.018289416 -0.08166611 0.026517476 -388.998 0 1084100 -388.998 -388.998 -0.23464002 -0.33263355 0.015128022 -0.38641451 -388.998 0 1084200 -388.998 -388.998 -0.096022806 -0.20179555 -0.04243972 -0.043833148 -388.998 0 1084300 -388.998 -388.998 -0.13055181 -0.099430095 -0.22423857 -0.067986761 -388.998 0 1084400 -388.998 -388.998 0.045091863 0.043208153 -0.086440733 0.17850817 -388.998 0 1084500 -388.998 -388.998 -0.00032502019 0.00044430565 -0.011582139 0.010162773 -388.998 0 1084600 -388.998 -388.998 0.00091398861 0.00073702631 0.00099377415 0.0010111654 -388.998 0 1084700 -388.998 -388.998 -1.707368e-07 -1.3577178e-07 -3.3944754e-07 -3.6991083e-08 -388.998 0 1084800 -388.998 -388.998 1.0784975e-08 6.1829763e-09 9.8955126e-09 1.6276436e-08 -388.998 0 1084803 -388.998 -388.998 -2.4569692e-09 2.5484807e-09 -7.3664072e-09 -2.5529809e-09 -388.998 0 Loop time of 1.1768 on 1 procs for 1194 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 = -388.988065367 -388.997999473 -388.997999473 Force two-norm initial, final = 0.886954 1.3531e-11 Force max component initial, final = 0.736137 8.92316e-12 Final line search alpha, max atom move = 1 8.92316e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99653 | 0.99653 | 0.99653 | 0.0 | 84.68 Neigh | 0.046233 | 0.046233 | 0.046233 | 0.0 | 3.93 Comm | 0.033748 | 0.033748 | 0.033748 | 0.0 | 2.87 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.10 Other | | 0.09892 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084803 -388.98831 -388.98831 338.03235 346.00152 109.24151 558.85403 -388.98831 0 1084900 -388.99574 -388.99574 -27.247741 -47.928525 -27.567752 -6.246945 -388.99574 0 1085000 -388.9958 -388.9958 1.8666222 1.957084 3.0424213 0.60036145 -388.9958 0 1085100 -388.9958 -388.9958 0.034493964 -0.001171238 0.078288543 0.026364588 -388.9958 0 1085200 -388.9958 -388.9958 0.0010247428 0.0022058539 0.0012293052 -0.00036093065 -388.9958 0 1085300 -388.9958 -388.9958 0.013812675 0.02218433 0.012947404 0.0063062914 -388.9958 0 1085400 -388.9958 -388.9958 0.0001110112 0.000122524 0.00013477351 7.5736085e-05 -388.9958 0 1085437 -388.9958 -388.9958 -0.00022384572 -0.00065745047 4.0005845e-05 -5.4092545e-05 -388.9958 0 Loop time of 0.6357 on 1 procs for 634 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 = -388.988305355 -388.995804546 -388.995804546 Force two-norm initial, final = 0.827761 8.21573e-07 Force max component initial, final = 0.676857 7.9672e-07 Final line search alpha, max atom move = 1 7.9672e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52101 | 0.52101 | 0.52101 | 0.0 | 81.96 Neigh | 0.042169 | 0.042169 | 0.042169 | 0.0 | 6.63 Comm | 0.019082 | 0.019082 | 0.019082 | 0.0 | 3.00 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.14 Other | | 0.0524 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085437 -389.00014 -389.00014 290.13925 319.34279 79.428005 471.64697 -389.00014 0 1085500 -389.00462 -389.00462 59.001771 167.43945 -63.771722 73.337589 -389.00462 0 1085600 -389.00485 -389.00485 -0.20127289 3.284159 -1.6110266 -2.2769511 -389.00485 0 1085700 -389.00485 -389.00485 -0.0079690827 0.23448425 0.60443287 -0.86282437 -389.00485 0 1085800 -389.00485 -389.00485 0.024266941 0.1105196 -0.064543113 0.026824339 -389.00485 0 1085900 -389.00485 -389.00485 0.0011451795 0.0027388596 0.0045508449 -0.0038541661 -389.00485 0 1086000 -389.00485 -389.00485 0.00074924965 0.0036375816 -0.0033887232 0.0019988905 -389.00485 0 1086100 -389.00485 -389.00485 1.6442041e-05 3.8246336e-05 8.3798836e-05 -7.271905e-05 -389.00485 0 1086193 -389.00485 -389.00485 3.3825198e-06 2.7667056e-06 2.9682085e-06 4.4126453e-06 -389.00485 0 Loop time of 0.78536 on 1 procs for 756 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 = -389.000141902 -389.004851721 -389.004851721 Force two-norm initial, final = 0.712023 7.47022e-09 Force max component initial, final = 0.571679 5.34859e-09 Final line search alpha, max atom move = 1 5.34859e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64866 | 0.64866 | 0.64866 | 0.0 | 82.59 Neigh | 0.045052 | 0.045052 | 0.045052 | 0.0 | 5.74 Comm | 0.023465 | 0.023465 | 0.023465 | 0.0 | 2.99 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.09 Other | | 0.06735 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 101 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 : 1086193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086193 -389.01605 -389.01605 226.85851 267.06685 50.937615 362.57106 -389.01605 0 1086200 -389.01746 -389.01746 14.891858 13.555071 27.435112 3.6853898 -389.01746 0 1086300 -389.01851 -389.01851 -3.1375956 -8.4978145 1.8765777 -2.7915499 -389.01851 0 1086400 -389.01854 -389.01854 0.81373584 0.091668179 1.1657421 1.1837973 -389.01854 0 1086500 -389.01854 -389.01854 -0.042717951 0.04739667 -0.15168997 -0.023860559 -389.01854 0 1086600 -389.01854 -389.01854 0.00017480863 -0.0029837038 0.0020540611 0.0014540685 -389.01854 0 1086700 -389.01854 -389.01854 -2.6595397e-05 -2.9520275e-05 -2.9097026e-05 -2.1168888e-05 -389.01854 0 1086765 -389.01854 -389.01854 2.4290768e-07 7.9721259e-07 -2.4026831e-07 1.7177877e-07 -389.01854 0 Loop time of 0.587557 on 1 procs for 572 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 = -389.016052487 -389.018538305 -389.018538305 Force two-norm initial, final = 0.559764 1.04805e-09 Force max component initial, final = 0.439733 9.67098e-10 Final line search alpha, max atom move = 1 9.67098e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48402 | 0.48402 | 0.48402 | 0.0 | 82.38 Neigh | 0.03612 | 0.03612 | 0.03612 | 0.0 | 6.15 Comm | 0.017544 | 0.017544 | 0.017544 | 0.0 | 2.99 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.09 Other | | 0.0492 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1086765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086765 -389.03042 -389.03042 155.9236 197.47256 24.982664 245.31558 -389.03042 0 1086800 -389.03135 -389.03135 -1.8649012 -15.860502 -3.701337 13.967135 -389.03135 0 1086900 -389.03144 -389.03144 4.282654 9.3125836 -2.8955376 6.4309159 -389.03144 0 1087000 -389.03146 -389.03146 1.8086442 0.21955347 3.80733 1.3990491 -389.03146 0 1087100 -389.03146 -389.03146 2.5509186 2.9447406 0.43750662 4.2705084 -389.03146 0 1087200 -389.03147 -389.03147 1.5452212 1.884573 1.8570991 0.8939914 -389.03147 0 1087300 -389.03147 -389.03147 0.47081023 0.47644698 0.68707304 0.24891066 -389.03147 0 1087400 -389.03147 -389.03147 0.15842524 0.280064 0.15961789 0.035593835 -389.03147 0 1087500 -389.03147 -389.03147 -0.0077675554 -0.0020327296 -0.007149705 -0.014120232 -389.03147 0 1087600 -389.03147 -389.03147 -0.0031233147 -0.0034856189 -0.0032543483 -0.0026299768 -389.03147 0 1087697 -389.03147 -389.03147 -5.7525651e-07 -8.5230902e-07 -2.31868e-06 1.4452195e-06 -389.03147 0 Loop time of 0.964613 on 1 procs for 932 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 = -389.030415468 -389.031468263 -389.031468263 Force two-norm initial, final = 0.389569 1.14281e-08 Force max component initial, final = 0.29765 2.81449e-09 Final line search alpha, max atom move = 1 2.81449e-09 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81629 | 0.81629 | 0.81629 | 0.0 | 84.62 Neigh | 0.03683 | 0.03683 | 0.03683 | 0.0 | 3.82 Comm | 0.028995 | 0.028995 | 0.028995 | 0.0 | 3.01 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.10 Other | | 0.08138 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087697 -389.03966 -389.03966 83.983309 119.95495 2.0065318 129.98845 -389.03966 0 1087700 -389.03968 -389.03968 33.896768 33.774121 32.533421 35.382761 -389.03968 0 1087800 -389.03993 -389.03993 -6.1259961 -11.086573 -6.377818 -0.91359693 -389.03993 0 1087900 -389.03994 -389.03994 -3.0470044 -3.401143 0.06937664 -5.8092468 -389.03994 0 1088000 -389.03995 -389.03995 -1.9074144 -0.82846872 -1.3095111 -3.5842633 -389.03995 0 1088100 -389.03995 -389.03995 -0.069930371 -0.68572564 0.038541228 0.4373933 -389.03995 0 1088200 -389.03995 -389.03995 -0.0095795893 -0.0073858829 -0.010870654 -0.010482231 -389.03995 0 1088300 -389.03995 -389.03995 -0.0065740009 -0.0093824021 -0.0063038905 -0.00403571 -389.03995 0 1088400 -389.03995 -389.03995 -3.5230583e-06 -2.77074e-06 8.7956488e-06 -1.6594084e-05 -389.03995 0 1088500 -389.03995 -389.03995 8.1611215e-08 1.1072591e-07 7.2812704e-08 6.1295028e-08 -389.03995 0 1088532 -389.03995 -389.03995 8.9087925e-09 1.2433641e-08 -1.346606e-09 1.5639342e-08 -389.03995 0 Loop time of 0.866265 on 1 procs for 835 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 = -389.039661539 -389.039947423 -389.039947423 Force two-norm initial, final = 0.217742 3.20268e-11 Force max component initial, final = 0.157763 1.89812e-11 Final line search alpha, max atom move = 1 1.89812e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71468 | 0.71468 | 0.71468 | 0.0 | 82.50 Neigh | 0.052378 | 0.052378 | 0.052378 | 0.0 | 6.05 Comm | 0.02603 | 0.02603 | 0.02603 | 0.0 | 3.00 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.09 Other | | 0.0722 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19392 ave 19392 max 19392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19392 Ave neighs/atom = 167.172 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088532 -389.04192 -389.04192 14.553968 41.201579 -18.6037 21.064025 -389.04192 0 1088600 -389.04193 -389.04193 0.67978881 0.52357479 1.4316924 0.084099225 -389.04193 0 1088700 -389.04193 -389.04193 0.37546474 0.86351935 0.22371787 0.039157 -389.04193 0 1088800 -389.04193 -389.04193 0.46460927 0.36747809 0.43834484 0.58800489 -389.04193 0 1088900 -389.04193 -389.04193 0.26385577 0.21988215 0.29061693 0.28106824 -389.04193 0 1089000 -389.04193 -389.04193 -0.004205353 -0.0026682442 -0.010574616 0.00062680089 -389.04193 0 1089100 -389.04193 -389.04193 -8.7079231e-07 1.8604325e-06 -2.1523318e-05 1.7050509e-05 -389.04193 0 1089200 -389.04193 -389.04193 2.5440302e-06 1.8918897e-06 2.4997375e-06 3.2404632e-06 -389.04193 0 1089300 -389.04193 -389.04193 1.1060313e-07 7.8360435e-08 1.2004482e-07 1.3340415e-07 -389.04193 0 1089368 -389.04193 -389.04193 5.436026e-09 1.0211132e-08 -2.3049486e-09 8.4018942e-09 -389.04193 0 Loop time of 0.785568 on 1 procs for 836 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 = -389.041924469 -389.041933307 -389.041933307 Force two-norm initial, final = 0.0608101 1.63522e-11 Force max component initial, final = 0.0500121 1.23943e-11 Final line search alpha, max atom move = 1 1.23943e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69327 | 0.69327 | 0.69327 | 0.0 | 88.25 Neigh | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 0.19 Comm | 0.022077 | 0.022077 | 0.022077 | 0.0 | 2.81 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.10 Other | | 0.06777 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19378 ave 19378 max 19378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19378 Ave neighs/atom = 167.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089368 -389.03681 -389.03681 -53.335274 -37.449362 -38.484523 -84.071937 -389.03681 0 1089400 -389.03692 -389.03692 -3.3818005 -0.99729882 -7.1357242 -2.0123784 -389.03692 0 1089500 -389.03693 -389.03693 -0.47794556 -0.9109759 -0.050008425 -0.47285236 -389.03693 0 1089600 -389.03693 -389.03693 -1.1219841 -0.58565385 -1.6935743 -1.0867241 -389.03693 0 1089700 -389.03693 -389.03693 -0.23411306 -0.43953553 -0.17613666 -0.086666976 -389.03693 0 1089800 -389.03693 -389.03693 -0.03520459 -0.041332988 -0.041431077 -0.022849704 -389.03693 0 1089900 -389.03693 -389.03693 -0.0011365798 -0.0027067064 -0.0099477236 0.0092446905 -389.03693 0 1090000 -389.03693 -389.03693 5.2152113e-06 2.4012142e-05 -1.3873088e-05 5.5065801e-06 -389.03693 0 1090100 -389.03693 -389.03693 -3.4826457e-08 2.4749067e-07 3.1633618e-07 -6.6830623e-07 -389.03693 0 1090200 -389.03693 -389.03693 5.4866314e-09 4.1309844e-09 5.0669646e-09 7.2619453e-09 -389.03693 0 1090246 -389.03693 -389.03693 -2.2552782e-09 1.8838229e-10 -4.6025797e-09 -2.3516373e-09 -389.03693 0 Loop time of 0.821614 on 1 procs for 878 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 = -389.036808784 -389.036928727 -389.036928727 Force two-norm initial, final = 0.123378 6.77482e-12 Force max component initial, final = 0.102052 5.58645e-12 Final line search alpha, max atom move = 1 5.58645e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72023 | 0.72023 | 0.72023 | 0.0 | 87.66 Neigh | 0.0081534 | 0.0081534 | 0.0081534 | 0.0 | 0.99 Comm | 0.022448 | 0.022448 | 0.022448 | 0.0 | 2.73 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.10 Other | | 0.06982 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19393 ave 19393 max 19393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19393 Ave neighs/atom = 167.181 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 : 1090246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090246 -389.02532 -389.02532 -121.26512 -115.55545 -59.184858 -189.05505 -389.02532 0 1090300 -389.02593 -389.02593 -14.922109 -25.738086 -3.2729669 -15.755275 -389.02593 0 1090400 -389.02595 -389.02595 0.016555595 -0.34515212 0.25539207 0.13942683 -389.02595 0 1090500 -389.02595 -389.02595 0.30782384 0.22890346 0.43335261 0.26121546 -389.02595 0 1090600 -389.02595 -389.02595 -0.46382494 -0.08161681 0.2405134 -1.5503714 -389.02595 0 1090700 -389.02595 -389.02595 -0.022926599 -0.15873345 0.038334347 0.051619303 -389.02595 0 1090800 -389.02595 -389.02595 -0.0082887361 -0.035615478 0.0096497173 0.0010995525 -389.02595 0 1090900 -389.02595 -389.02595 -0.0024968158 -0.0032329714 -0.00076404711 -0.0034934289 -389.02595 0 1091000 -389.02595 -389.02595 -2.2764151e-05 -6.7522999e-05 4.342703e-05 -4.4196483e-05 -389.02595 0 1091100 -389.02595 -389.02595 -4.7587382e-08 -7.2939371e-09 -6.2118604e-08 -7.3349605e-08 -389.02595 0 1091125 -389.02595 -389.02595 7.8455011e-09 5.6622505e-09 1.9744047e-09 1.5899848e-08 -389.02595 0 Loop time of 0.875596 on 1 procs for 879 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 = -389.025318851 -389.025954857 -389.025954857 Force two-norm initial, final = 0.283397 2.14379e-11 Force max component initial, final = 0.229467 1.92983e-11 Final line search alpha, max atom move = 1 1.92983e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75482 | 0.75482 | 0.75482 | 0.0 | 86.21 Neigh | 0.017438 | 0.017438 | 0.017438 | 0.0 | 1.99 Comm | 0.024278 | 0.024278 | 0.024278 | 0.0 | 2.77 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.17 Other | | 0.07736 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 1091125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091125 -389.00997 -389.00997 -189.06846 -190.56178 -81.297178 -295.34642 -389.00997 0 1091200 -389.01151 -389.01151 32.132685 11.446417 53.980216 30.971422 -389.01151 0 1091300 -389.01165 -389.01165 -2.6324703 -2.973736 -2.8713279 -2.0523471 -389.01165 0 1091400 -389.01165 -389.01165 0.032267353 0.025155413 0.04912946 0.022517186 -389.01165 0 1091500 -389.01165 -389.01165 0.00016928842 -0.0028507222 0.00015668671 0.0032019008 -389.01165 0 1091578 -389.01165 -389.01165 0.029598387 0.030972117 0.025718496 0.032104549 -389.01165 0 Loop time of 0.472951 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.009973039 -389.011653168 -389.011653168 Force two-norm initial, final = 0.44576 6.32033e-05 Force max component initial, final = 0.358402 3.89579e-05 Final line search alpha, max atom move = 1 3.89579e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38697 | 0.38697 | 0.38697 | 0.0 | 81.82 Neigh | 0.031189 | 0.031189 | 0.031189 | 0.0 | 6.59 Comm | 0.014312 | 0.014312 | 0.014312 | 0.0 | 3.03 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.10 Other | | 0.03994 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 1091578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091578 -388.99508 -388.99508 -256.18986 -258.18731 -105.17438 -405.2079 -388.99508 0 1091600 -388.99786 -388.99786 -12.082197 -14.703194 -11.135155 -10.408243 -388.99786 0 1091700 -388.99855 -388.99855 -11.101136 -16.242337 -5.6677804 -11.393289 -388.99855 0 1091800 -388.99857 -388.99857 -0.54198458 -5.0319576 1.6365163 1.7694876 -388.99857 0 1091900 -388.99857 -388.99857 -0.29025165 -0.32029535 -0.2516763 -0.29878331 -388.99857 0 1092000 -388.99857 -388.99857 0.015910869 0.041433128 0.029760103 -0.023460625 -388.99857 0 1092100 -388.99857 -388.99857 0.27888395 0.27053024 0.48298958 0.083132036 -388.99857 0 1092200 -388.99857 -388.99857 -0.00022228188 0.0037880631 -0.00099092228 -0.0034639865 -388.99857 0 1092300 -388.99857 -388.99857 4.0424523e-05 3.4007126e-05 5.2993922e-05 3.427252e-05 -388.99857 0 1092400 -388.99857 -388.99857 1.76209e-09 -1.9784858e-08 2.1863473e-08 3.2076557e-09 -388.99857 0 1092458 -388.99857 -388.99857 -2.6975877e-08 -5.7798006e-08 1.5403711e-08 -3.8533336e-08 -388.99857 0 Loop time of 0.8629 on 1 procs for 880 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 = -388.995083928 -388.998570791 -388.998570791 Force two-norm initial, final = 0.60798 8.64287e-11 Force max component initial, final = 0.49154 7.0083e-11 Final line search alpha, max atom move = 1 7.0083e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72822 | 0.72822 | 0.72822 | 0.0 | 84.39 Neigh | 0.036188 | 0.036188 | 0.036188 | 0.0 | 4.19 Comm | 0.025158 | 0.025158 | 0.025158 | 0.0 | 2.92 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.09 Other | | 0.07238 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1092458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092458 -388.98714 -388.98714 -322.45896 -315.18399 -131.85628 -520.33661 -388.98714 0 1092500 -388.99264 -388.99264 42.592177 47.596056 24.838615 55.341859 -388.99264 0 1092600 -388.99344 -388.99344 11.486526 15.184165 -4.2418965 23.517309 -388.99344 0 1092700 -388.99348 -388.99348 -0.61499137 -0.6218891 -0.58647705 -0.63660796 -388.99348 0 1092800 -388.99349 -388.99349 -0.028459106 -0.049693197 -0.0084380649 -0.027246055 -388.99349 0 1092900 -388.99349 -388.99349 0.0085170078 0.005762475 0.0096709629 0.010117586 -388.99349 0 1092906 -388.99349 -388.99349 0.00059449979 0.0045986514 0.0073849594 -0.010200112 -388.99349 0 Loop time of 0.504656 on 1 procs for 448 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 = -388.987143102 -388.99348612 -388.99348612 Force two-norm initial, final = 0.769994 1.70543e-05 Force max component initial, final = 0.630857 1.23665e-05 Final line search alpha, max atom move = 1 1.23665e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39702 | 0.39702 | 0.39702 | 0.0 | 78.67 Neigh | 0.052041 | 0.052041 | 0.052041 | 0.0 | 10.31 Comm | 0.016081 | 0.016081 | 0.016081 | 0.0 | 3.19 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.10 Other | | 0.03889 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092906 -388.9949 -388.9949 -382.35313 -354.21934 -159.61082 -633.22924 -388.9949 0 1093000 -389.00483 -389.00483 39.315757 12.416272 52.501409 53.029591 -389.00483 0 1093100 -389.00498 -389.00498 0.20035857 0.22569477 0.20423075 0.17115019 -389.00498 0 1093200 -389.00499 -389.00499 0.96128156 0.85653358 1.1921569 0.83515418 -389.00499 0 1093300 -389.00499 -389.00499 -0.40405443 -0.41578885 -0.3617339 -0.43464054 -389.00499 0 1093400 -389.00499 -389.00499 0.05335518 0.050536731 0.061068307 0.048460503 -389.00499 0 1093500 -389.00499 -389.00499 0.019206369 0.02396693 0.017101134 0.016551041 -389.00499 0 1093600 -389.00499 -389.00499 0.00038636359 0.00065536279 -2.9522332e-05 0.00053325033 -389.00499 0 1093700 -389.00499 -389.00499 2.0730993e-07 3.165404e-07 3.8219186e-07 -7.6802467e-08 -389.00499 0 1093800 -389.00499 -389.00499 4.915156e-08 1.3828276e-07 3.4021347e-08 -2.4849424e-08 -389.00499 0 1093863 -389.00499 -389.00499 2.5203628e-09 4.0413295e-09 1.3547149e-10 3.3842873e-09 -389.00499 0 Loop time of 0.976072 on 1 procs for 957 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 = -388.994904376 -389.004988272 -389.004988272 Force two-norm initial, final = 0.919935 6.90763e-12 Force max component initial, final = 0.767147 4.89173e-12 Final line search alpha, max atom move = 1 4.89173e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82578 | 0.82578 | 0.82578 | 0.0 | 84.60 Neigh | 0.040498 | 0.040498 | 0.040498 | 0.0 | 4.15 Comm | 0.027847 | 0.027847 | 0.027847 | 0.0 | 2.85 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.09 Other | | 0.08091 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 88 Dangerous builds = 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 : 1093863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093863 -389.02748 -389.02748 -424.10501 -363.58707 -183.3861 -725.34186 -389.02748 0 1093900 -389.0385 -389.0385 -14.008301 11.834091 -59.777209 5.9182138 -389.0385 0 1094000 -389.04081 -389.04081 0.13086677 0.58295632 0.68129541 -0.87165143 -389.04081 0 1094100 -389.04083 -389.04083 1.6234414 0.72696346 1.44205 2.7013107 -389.04083 0 1094200 -389.04084 -389.04084 1.9362055 0.71049466 2.0121838 3.0859381 -389.04084 0 1094300 -389.04084 -389.04084 0.56901462 0.38889262 1.0849465 0.23320479 -389.04084 0 1094400 -389.04084 -389.04084 -0.025682226 -0.40933344 0.3262378 0.0060489608 -389.04084 0 1094500 -389.04084 -389.04084 -0.003845416 -0.044547156 0.067714454 -0.034703547 -389.04084 0 1094600 -389.04084 -389.04084 -0.14873213 -0.12444887 -0.10274724 -0.21900028 -389.04084 0 1094700 -389.04084 -389.04084 -0.0010400465 -0.00079010749 -0.0010281445 -0.0013018875 -389.04084 0 1094800 -389.04084 -389.04084 2.6995092e-07 3.8952074e-07 2.6885871e-07 1.514733e-07 -389.04084 0 1094900 -389.04084 -389.04084 3.6767519e-09 9.2059474e-10 3.3809162e-09 6.7287447e-09 -389.04084 0 1095000 -389.04084 -389.04084 2.0464781e-09 -8.0214766e-10 1.4423986e-09 5.4991833e-09 -389.04084 0 1095012 -389.04084 -389.04084 -2.1268377e-09 -3.6124475e-09 2.6907163e-09 -5.4587818e-09 -389.04084 0 Loop time of 1.17264 on 1 procs for 1149 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 = -389.027484687 -389.040839903 -389.040839903 Force two-norm initial, final = 1.03145 8.93551e-12 Force max component initial, final = 0.87788 6.60715e-12 Final line search alpha, max atom move = 1 6.60715e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99202 | 0.99202 | 0.99202 | 0.0 | 84.60 Neigh | 0.046115 | 0.046115 | 0.046115 | 0.0 | 3.93 Comm | 0.034592 | 0.034592 | 0.034592 | 0.0 | 2.95 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.10 Other | | 0.09854 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 1095012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095012 -389.08923 -389.08923 -435.0244 -336.06839 -196.18537 -772.81943 -389.08923 0 1095100 -389.10288 -389.10288 16.571018 35.6982 36.352787 -22.337933 -389.10288 0 1095200 -389.10313 -389.10313 11.108084 27.645929 7.8126915 -2.1343677 -389.10313 0 1095300 -389.10323 -389.10323 10.442078 13.616472 28.762421 -11.052659 -389.10323 0 1095400 -389.10337 -389.10337 23.538436 14.858861 32.134956 23.62149 -389.10337 0 1095500 -389.10342 -389.10342 -0.12592031 -0.008384116 0.082994251 -0.45237107 -389.10342 0 1095600 -389.10342 -389.10342 -0.0020868099 -0.0053747557 -0.0038252735 0.0029395996 -389.10342 0 1095700 -389.10342 -389.10342 -7.0968381e-05 -0.00030439166 0.0004572189 -0.00036573239 -389.10342 0 1095780 -389.10342 -389.10342 -2.3262871e-05 2.3954116e-05 -6.8052095e-05 -2.5690633e-05 -389.10342 0 Loop time of 0.884379 on 1 procs for 768 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 = -389.089225802 -389.103419918 -389.103419918 Force two-norm initial, final = 1.07447 9.36034e-08 Force max component initial, final = 0.934298 8.21775e-08 Final line search alpha, max atom move = 1 8.21775e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64908 | 0.64908 | 0.64908 | 0.0 | 73.39 Neigh | 0.1414 | 0.1414 | 0.1414 | 0.0 | 15.99 Comm | 0.030314 | 0.030314 | 0.030314 | 0.0 | 3.43 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.10 Other | | 0.0626 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 315 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095780 -389.17507 -389.17507 -411.24138 -278.94695 -192.97201 -761.80519 -389.17507 0 1095800 -389.18437 -389.18437 296.40717 156.09457 495.96748 237.15947 -389.18437 0 1095900 -389.18729 -389.18729 -7.2836037 12.06747 0.78464742 -34.702928 -389.18729 0 1096000 -389.18733 -389.18733 -1.1242822 -1.2442318 0.86138852 -2.9900032 -389.18733 0 1096100 -389.18733 -389.18733 -2.3345315 -4.239537 -0.42637562 -2.3376819 -389.18733 0 1096200 -389.18733 -389.18733 -0.97672282 -0.061192124 -1.620279 -1.2486973 -389.18733 0 1096300 -389.18733 -389.18733 -0.38682273 -0.72661442 0.094638895 -0.52849265 -389.18733 0 1096400 -389.18733 -389.18733 -0.19401138 -0.20294189 -0.19978799 -0.17930425 -389.18733 0 1096500 -389.18733 -389.18733 0.0046745068 0.052505852 -0.018553246 -0.019929086 -389.18733 0 1096600 -389.18733 -389.18733 -0.0007549262 -0.00057288275 -0.0013685931 -0.0003233028 -389.18733 0 1096700 -389.18733 -389.18733 -7.4747051e-05 -7.0920842e-05 -7.254192e-05 -8.0778392e-05 -389.18733 0 1096800 -389.18733 -389.18733 -1.452554e-07 -1.5040992e-07 -1.4155571e-07 -1.4380058e-07 -389.18733 0 1096900 -389.18733 -389.18733 -5.4785592e-08 -7.3264298e-08 -5.343974e-08 -3.7652738e-08 -389.18733 0 1096950 -389.18733 -389.18733 -2.4780793e-08 -2.6508089e-08 -2.2433149e-08 -2.5401143e-08 -389.18733 0 Loop time of 1.23741 on 1 procs for 1170 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 = -389.175065925 -389.187331201 -389.187331201 Force two-norm initial, final = 1.03673 5.21426e-11 Force max component initial, final = 0.919974 3.19766e-11 Final line search alpha, max atom move = 1 3.19766e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0574 | 1.0574 | 1.0574 | 0.0 | 85.45 Neigh | 0.038419 | 0.038419 | 0.038419 | 0.0 | 3.10 Comm | 0.034382 | 0.034382 | 0.034382 | 0.0 | 2.78 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.02 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.09 Other | | 0.1058 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 1096950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096950 -389.27283 -389.27283 -362.22971 -211.92455 -174.7239 -700.04068 -389.27283 0 1097000 -389.28133 -389.28133 1.760596 89.298047 -103.53765 19.521394 -389.28133 0 1097100 -389.28186 -389.28186 2.2407591 3.521811 1.1176544 2.0828119 -389.28186 0 1097200 -389.28187 -389.28187 2.1306203 2.2859107 1.4579372 2.648013 -389.28187 0 1097300 -389.28187 -389.28187 0.60945149 0.60859253 0.55246535 0.66729659 -389.28187 0 1097400 -389.28187 -389.28187 -0.00066849601 0.00068975329 0.0002582022 -0.0029534435 -389.28187 0 1097500 -389.28187 -389.28187 -1.4917483e-05 0.00018883561 6.6356816e-05 -0.00029994487 -389.28187 0 1097592 -389.28187 -389.28187 1.1101316e-05 7.4501644e-06 9.5265733e-06 1.6327209e-05 -389.28187 0 Loop time of 0.676349 on 1 procs for 642 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 = -389.272828015 -389.281867086 -389.281867086 Force two-norm initial, final = 0.935299 2.97109e-08 Force max component initial, final = 0.844593 1.97028e-08 Final line search alpha, max atom move = 1 1.97028e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55582 | 0.55582 | 0.55582 | 0.0 | 82.18 Neigh | 0.045216 | 0.045216 | 0.045216 | 0.0 | 6.69 Comm | 0.020086 | 0.020086 | 0.020086 | 0.0 | 2.97 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.10 Other | | 0.05441 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097592 -389.36936 -389.36936 -302.43695 -154.19606 -146.51136 -606.60343 -389.36936 0 1097600 -389.37281 -389.37281 68.405514 69.144098 68.841792 67.230651 -389.37281 0 1097700 -389.3752 -389.3752 -0.78125099 -5.0837073 3.8221317 -1.0821773 -389.3752 0 1097800 -389.37528 -389.37528 -7.6970372 -8.4001167 -7.1544766 -7.5365184 -389.37528 0 1097900 -389.37529 -389.37529 -0.021866868 -0.20855116 -0.0056320022 0.14858256 -389.37529 0 1098000 -389.37529 -389.37529 -0.00052301534 0.0014109448 -0.00059938818 -0.0023806027 -389.37529 0 1098100 -389.37529 -389.37529 0.00049046438 0.00052959167 0.0005727936 0.00036900788 -389.37529 0 1098200 -389.37529 -389.37529 1.8747275e-06 4.1568529e-06 -5.9789721e-06 7.4463019e-06 -389.37529 0 1098300 -389.37529 -389.37529 1.0136744e-06 8.0615384e-06 -8.9095223e-06 3.8890072e-06 -389.37529 0 1098400 -389.37529 -389.37529 -2.6028284e-10 5.0236307e-09 -1.8043981e-10 -5.6240394e-09 -389.37529 0 1098411 -389.37529 -389.37529 8.4863417e-09 7.12868e-09 9.036464e-09 9.293881e-09 -389.37529 0 Loop time of 0.862594 on 1 procs for 819 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 = -389.369362179 -389.375285539 -389.375285539 Force two-norm initial, final = 0.798942 2.0768e-11 Force max component initial, final = 0.731325 1.12072e-11 Final line search alpha, max atom move = 1 1.12072e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71683 | 0.71683 | 0.71683 | 0.0 | 83.10 Neigh | 0.048291 | 0.048291 | 0.048291 | 0.0 | 5.60 Comm | 0.025597 | 0.025597 | 0.025597 | 0.0 | 2.97 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.10 Other | | 0.07086 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098411 -389.45423 -389.45423 -243.11773 -116.93781 -113.54136 -498.87401 -389.45423 0 1098500 -389.4577 -389.4577 -4.6210619 -5.7508505 -1.3480502 -6.7642851 -389.4577 0 1098600 -389.45773 -389.45773 -0.8582897 -7.260822 5.9411748 -1.2552219 -389.45773 0 1098700 -389.45773 -389.45773 -0.11203734 -0.13229511 -0.1354659 -0.068351018 -389.45773 0 1098800 -389.45773 -389.45773 -0.0081616499 -0.14925221 0.028594853 0.09617241 -389.45773 0 1098837 -389.45773 -389.45773 0.027624776 0.022286775 0.058919317 0.0016682352 -389.45773 0 Loop time of 0.447117 on 1 procs for 426 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 = -389.454230593 -389.457734124 -389.457734124 Force two-norm initial, final = 0.650904 7.84729e-05 Force max component initial, final = 0.601118 7.09648e-05 Final line search alpha, max atom move = 1 7.09648e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36679 | 0.36679 | 0.36679 | 0.0 | 82.03 Neigh | 0.029808 | 0.029808 | 0.029808 | 0.0 | 6.67 Comm | 0.013316 | 0.013316 | 0.013316 | 0.0 | 2.98 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.09 Other | | 0.03672 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 1098837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098837 -389.52056 -389.52056 -187.32123 -98.773204 -79.401002 -383.78947 -389.52056 0 1098900 -389.52232 -389.52232 10.801414 8.3284837 14.147527 9.928231 -389.52232 0 1099000 -389.52237 -389.52237 0.79987474 0.73401591 0.90560542 0.76000289 -389.52237 0 1099100 -389.52237 -389.52237 0.012635896 -0.032053917 -0.041234519 0.11119612 -389.52237 0 1099200 -389.52237 -389.52237 0.13031704 0.054503602 0.26493247 0.071515033 -389.52237 0 1099300 -389.52237 -389.52237 0.00021516073 -0.00036937541 0.00084657847 0.00016827912 -389.52237 0 1099330 -389.52237 -389.52237 0.0069237927 0.0043190508 0.0093415275 0.0071107998 -389.52237 0 Loop time of 0.498677 on 1 procs for 493 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 = -389.520558392 -389.522372703 -389.522372703 Force two-norm initial, final = 0.499546 1.59205e-05 Force max component initial, final = 0.462263 1.12479e-05 Final line search alpha, max atom move = 1 1.12479e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41866 | 0.41866 | 0.41866 | 0.0 | 83.95 Neigh | 0.025176 | 0.025176 | 0.025176 | 0.0 | 5.05 Comm | 0.014187 | 0.014187 | 0.014187 | 0.0 | 2.84 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.10 Other | | 0.04007 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 1099330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099330 -389.56459 -389.56459 -131.11145 -84.30724 -46.291501 -262.73561 -389.56459 0 1099400 -389.56529 -389.56529 -12.291693 6.2729325 -34.121873 -9.0261372 -389.56529 0 1099500 -389.56533 -389.56533 -0.23847248 -0.14945909 -0.46294739 -0.10301094 -389.56533 0 1099600 -389.56533 -389.56533 -0.28940163 -0.45192301 -0.40395162 -0.012330265 -389.56533 0 1099700 -389.56533 -389.56533 -0.038180029 -0.034243123 -0.051600713 -0.028696251 -389.56533 0 1099800 -389.56533 -389.56533 -0.080697556 -0.076659299 -0.075413442 -0.090019927 -389.56533 0 1099900 -389.56533 -389.56533 -0.001871601 -0.00080988666 -0.00057154638 -0.0042333699 -389.56533 0 1100000 -389.56533 -389.56533 3.1346405e-05 5.0996201e-05 0.0002016693 -0.00015862629 -389.56533 0 1100085 -389.56533 -389.56533 -1.4074903e-05 6.3017504e-06 -1.2513721e-05 -3.6012738e-05 -389.56533 0 Loop time of 0.735513 on 1 procs for 755 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 = -389.564587155 -389.565328678 -389.565328678 Force two-norm initial, final = 0.344233 6.21821e-08 Force max component initial, final = 0.316368 4.33682e-08 Final line search alpha, max atom move = 1 4.33682e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62539 | 0.62539 | 0.62539 | 0.0 | 85.03 Neigh | 0.028256 | 0.028256 | 0.028256 | 0.0 | 3.84 Comm | 0.020853 | 0.020853 | 0.020853 | 0.0 | 2.84 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.09 Other | | 0.06023 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1100085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100085 -389.58522 -389.58522 -70.602327 -58.065794 -15.373044 -138.36814 -389.58522 0 1100100 -389.58536 -389.58536 -3.0303229 -6.2261501 -1.9555354 -0.9092832 -389.58536 0 1100200 -389.58539 -389.58539 -0.25512739 0.94433231 -4.1706663 2.4609518 -389.58539 0 1100300 -389.58539 -389.58539 0.0089726571 -4.8659081e-05 -0.007862425 0.034829055 -389.58539 0 1100400 -389.58539 -389.58539 -0.0015457399 -0.0070683011 -0.0092477771 0.011678859 -389.58539 0 1100500 -389.58539 -389.58539 8.2206699e-06 -0.0002221312 -0.0017201729 0.0019669661 -389.58539 0 1100600 -389.58539 -389.58539 -4.0310331e-07 -1.1593707e-06 -4.198542e-07 3.6991494e-07 -389.58539 0 1100686 -389.58539 -389.58539 -1.453294e-09 -3.7999923e-09 4.2299019e-09 -4.7897915e-09 -389.58539 0 Loop time of 0.594343 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 = -389.585222888 -389.585393969 -389.585393969 Force two-norm initial, final = 0.184339 1.16699e-11 Force max component initial, final = 0.166582 5.76673e-12 Final line search alpha, max atom move = 1 5.76673e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51283 | 0.51283 | 0.51283 | 0.0 | 86.29 Neigh | 0.013147 | 0.013147 | 0.013147 | 0.0 | 2.21 Comm | 0.016657 | 0.016657 | 0.016657 | 0.0 | 2.80 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.10 Other | | 0.051 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 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 : 1100686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100686 -389.58374 -389.58374 -10.104788 -23.179131 11.212915 -18.348148 -389.58374 0 1100700 -389.58374 -389.58374 -4.1571845 -5.1161482 -0.39919013 -6.956215 -389.58374 0 1100800 -389.58374 -389.58374 -0.31707234 -0.56931726 -0.34641023 -0.03548953 -389.58374 0 1100900 -389.58374 -389.58374 -0.03999812 -0.096426709 -0.020858716 -0.0027089339 -389.58374 0 1101000 -389.58374 -389.58374 -0.00069342722 -0.00012719356 -0.00058520848 -0.0013678796 -389.58374 0 1101100 -389.58374 -389.58374 -2.4757054e-05 6.8901453e-05 -3.5200616e-05 -0.000107972 -389.58374 0 1101111 -389.58374 -389.58374 2.2200175e-06 2.4137182e-06 2.2206633e-06 2.0256708e-06 -389.58374 0 Loop time of 0.419164 on 1 procs for 425 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 = -389.583741219 -389.58374439 -389.58374439 Force two-norm initial, final = 0.0384264 5.06435e-09 Force max component initial, final = 0.0279028 2.90565e-09 Final line search alpha, max atom move = 1 2.90565e-09 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36796 | 0.36796 | 0.36796 | 0.0 | 87.78 Neigh | 0.0031083 | 0.0031083 | 0.0031083 | 0.0 | 0.74 Comm | 0.011398 | 0.011398 | 0.011398 | 0.0 | 2.72 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.10 Other | | 0.03618 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1101111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101111 -389.56344 -389.56344 45.562604 13.854182 31.532198 91.301433 -389.56344 0 1101200 -389.56356 -389.56356 -0.53535223 0.25501745 -0.88076125 -0.9803129 -389.56356 0 1101300 -389.56356 -389.56356 -0.019922107 -0.014867233 -0.02249192 -0.022407167 -389.56356 0 1101400 -389.56356 -389.56356 0.00014583021 -9.6745903e-05 8.272916e-05 0.00045150736 -389.56356 0 1101500 -389.56356 -389.56356 2.4332018e-06 -1.0109714e-05 1.5541177e-05 1.868142e-06 -389.56356 0 1101521 -389.56356 -389.56356 5.9270203e-09 7.3747697e-08 -7.4703671e-08 1.8737036e-08 -389.56356 0 Loop time of 0.430334 on 1 procs for 410 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 = -389.563441124 -389.563563523 -389.563563523 Force two-norm initial, final = 0.122047 2.17953e-09 Force max component initial, final = 0.109906 5.06503e-10 Final line search alpha, max atom move = 0.5 2.53251e-10 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36582 | 0.36582 | 0.36582 | 0.0 | 85.01 Neigh | 0.015736 | 0.015736 | 0.015736 | 0.0 | 3.66 Comm | 0.012168 | 0.012168 | 0.012168 | 0.0 | 2.83 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.10 Other | | 0.03612 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1101521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101521 -389.52907 -389.52907 92.905745 48.39443 44.202828 186.11998 -389.52907 0 1101600 -389.52948 -389.52948 -2.6750229 2.5702169 -1.6114971 -8.9837885 -389.52948 0 1101700 -389.52949 -389.52949 0.027993552 0.026458234 -0.019910343 0.077432764 -389.52949 0 1101800 -389.52949 -389.52949 -0.13561805 -0.12878084 -0.14705565 -0.13101766 -389.52949 0 1101900 -389.52949 -389.52949 0.041199048 0.020567241 0.061879504 0.041150399 -389.52949 0 1102000 -389.52949 -389.52949 3.1967112e-05 3.2128264e-05 3.0079359e-05 3.3693713e-05 -389.52949 0 1102100 -389.52949 -389.52949 6.34725e-10 -6.7199245e-09 1.581475e-08 -7.1906506e-09 -389.52949 0 1102162 -389.52949 -389.52949 -3.132171e-09 -7.0387306e-09 -1.9514937e-09 -4.0628861e-10 -389.52949 0 Loop time of 0.654994 on 1 procs for 641 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 = -389.529074345 -389.529488154 -389.529488154 Force two-norm initial, final = 0.244007 1.00242e-11 Force max component initial, final = 0.224061 8.47483e-12 Final line search alpha, max atom move = 1 8.47483e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55736 | 0.55736 | 0.55736 | 0.0 | 85.09 Neigh | 0.023507 | 0.023507 | 0.023507 | 0.0 | 3.59 Comm | 0.018493 | 0.018493 | 0.018493 | 0.0 | 2.82 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.09 Other | | 0.05492 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102162 -389.48617 -389.48617 129.32786 76.802687 49.005085 262.17581 -389.48617 0 1102200 -389.48688 -389.48688 5.5100286 27.062294 -6.6985269 -3.8336808 -389.48688 0 1102300 -389.48693 -389.48693 -2.7744155 -3.4459268 -3.6416678 -1.2356519 -389.48693 0 1102400 -389.48693 -389.48693 -0.28650452 -0.17649199 0.15800301 -0.84102458 -389.48693 0 1102500 -389.48693 -389.48693 -0.16220561 0.24977342 -0.47882554 -0.25756473 -389.48693 0 1102600 -389.48693 -389.48693 0.032150206 -0.0038112107 0.016084029 0.0841778 -389.48693 0 1102700 -389.48693 -389.48693 0.09231502 0.095618439 0.098669445 0.082657176 -389.48693 0 1102800 -389.48693 -389.48693 0.0034183735 0.016311179 0.012721671 -0.018777729 -389.48693 0 1102900 -389.48693 -389.48693 -0.00097214946 -9.120325e-05 5.9406212e-05 -0.0028846513 -389.48693 0 1103000 -389.48693 -389.48693 1.8121294e-07 6.3321323e-09 1.8667561e-07 3.5063108e-07 -389.48693 0 1103063 -389.48693 -389.48693 5.1202947e-08 4.3179152e-08 6.7637159e-08 4.2792531e-08 -389.48693 0 Loop time of 0.878446 on 1 procs for 901 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 = -389.486167863 -389.486932937 -389.486932937 Force two-norm initial, final = 0.341685 1.09945e-10 Force max component initial, final = 0.315662 8.146e-11 Final line search alpha, max atom move = 1 8.146e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74947 | 0.74947 | 0.74947 | 0.0 | 85.32 Neigh | 0.030101 | 0.030101 | 0.030101 | 0.0 | 3.43 Comm | 0.02483 | 0.02483 | 0.02483 | 0.0 | 2.83 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.09 Other | | 0.07307 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 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 : 1103063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103063 -389.44032 -389.44032 153.90837 97.208917 48.363028 316.15317 -389.44032 0 1103100 -389.44129 -389.44129 6.8864674 8.3083929 3.4596975 8.891312 -389.44129 0 1103200 -389.44138 -389.44138 0.49908042 -0.21396665 -0.21313119 1.9243391 -389.44138 0 1103300 -389.44138 -389.44138 0.62739574 -0.19573343 0.36570215 1.7122185 -389.44138 0 1103400 -389.44139 -389.44139 0.97640333 0.58508751 1.504507 0.83961546 -389.44139 0 1103500 -389.44139 -389.44139 0.14411699 0.26391855 0.10954733 0.058885105 -389.44139 0 1103600 -389.44139 -389.44139 0.010873206 0.011939211 0.0094515671 0.01122884 -389.44139 0 1103700 -389.44139 -389.44139 0.00061122724 -0.000147255 0.00031045051 0.0016704862 -389.44139 0 1103800 -389.44139 -389.44139 7.2665575e-06 9.1567575e-06 6.4023894e-06 6.2405255e-06 -389.44139 0 1103900 -389.44139 -389.44139 5.3204776e-08 4.0806876e-08 6.5338451e-08 5.3469e-08 -389.44139 0 1103917 -389.44139 -389.44139 2.1471449e-09 3.4359457e-09 4.0769425e-09 -1.0714533e-09 -389.44139 0 Loop time of 0.862786 on 1 procs for 854 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 = -389.440317571 -389.441385982 -389.441385982 Force two-norm initial, final = 0.410259 9.64807e-12 Force max component initial, final = 0.380724 4.91155e-12 Final line search alpha, max atom move = 1 4.91155e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73411 | 0.73411 | 0.73411 | 0.0 | 85.09 Neigh | 0.029354 | 0.029354 | 0.029354 | 0.0 | 3.40 Comm | 0.024395 | 0.024395 | 0.024395 | 0.0 | 2.83 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.10 Other | | 0.07393 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1103917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103917 -389.39656 -389.39656 166.90789 108.37519 44.948564 347.39991 -389.39656 0 1104000 -389.39776 -389.39776 -5.3974515 -1.4095642 -4.3051849 -10.477605 -389.39776 0 1104100 -389.3978 -389.3978 3.0242348 0.41750855 4.9027244 3.7524714 -389.3978 0 1104200 -389.3978 -389.3978 0.29292152 -0.33750596 0.28215386 0.93411665 -389.3978 0 1104300 -389.3978 -389.3978 -0.12924367 -0.090730821 0.56938112 -0.86638129 -389.3978 0 1104400 -389.3978 -389.3978 -6.8216689e-05 0.00023629917 0.00066900357 -0.0011099528 -389.3978 0 1104500 -389.3978 -389.3978 2.2113896e-06 1.7531281e-06 2.0682077e-06 2.8128331e-06 -389.3978 0 1104539 -389.3978 -389.3978 7.1572883e-07 -2.083394e-06 -3.9260058e-06 8.1565863e-06 -389.3978 0 Loop time of 0.617224 on 1 procs for 622 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 = -389.396561238 -389.39780097 -389.39780097 Force two-norm initial, final = 0.448799 1.12368e-08 Force max component initial, final = 0.418452 9.82345e-09 Final line search alpha, max atom move = 1 9.82345e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51662 | 0.51662 | 0.51662 | 0.0 | 83.70 Neigh | 0.031581 | 0.031581 | 0.031581 | 0.0 | 5.12 Comm | 0.018274 | 0.018274 | 0.018274 | 0.0 | 2.96 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.09 Other | | 0.05004 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104539 -389.35889 -389.35889 167.27978 107.66889 39.960245 354.21022 -389.35889 0 1104600 -389.36005 -389.36005 -7.1967798 -3.7503093 -11.222682 -6.6173486 -389.36005 0 1104700 -389.3601 -389.3601 -2.0845368 -2.406917 0.62597523 -4.4726686 -389.3601 0 1104800 -389.3601 -389.3601 -1.9650706 -0.5825333 -1.4146744 -3.898004 -389.3601 0 1104900 -389.3601 -389.3601 -0.46302162 -0.67087176 -0.98855834 0.27036524 -389.3601 0 1105000 -389.3601 -389.3601 -0.017097964 0.0097324177 -0.071851951 0.010825642 -389.3601 0 1105100 -389.3601 -389.3601 -9.3140827e-05 -0.00011133583 -0.00011415149 -5.3935169e-05 -389.3601 0 1105110 -389.3601 -389.3601 -7.9644396e-05 -7.225234e-05 -0.00010046603 -6.6214815e-05 -389.3601 0 Loop time of 0.579268 on 1 procs for 571 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 = -389.358885938 -389.360104708 -389.360104708 Force two-norm initial, final = 0.454552 2.64179e-07 Force max component initial, final = 0.426771 1.21106e-07 Final line search alpha, max atom move = 1 1.21106e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48609 | 0.48609 | 0.48609 | 0.0 | 83.91 Neigh | 0.027666 | 0.027666 | 0.027666 | 0.0 | 4.78 Comm | 0.016399 | 0.016399 | 0.016399 | 0.0 | 2.83 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.09 Other | | 0.04843 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1105110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105110 -389.32985 -389.32985 153.83267 91.987574 34.046572 335.46385 -389.32985 0 1105200 -389.33084 -389.33084 -1.967711 1.4459634 -0.28668105 -7.0624153 -389.33084 0 1105300 -389.33085 -389.33085 -1.315283 -1.3639786 -1.1374188 -1.4444516 -389.33085 0 1105400 -389.33085 -389.33085 0.49330432 0.59681851 0.43098048 0.45211395 -389.33085 0 1105500 -389.33085 -389.33085 0.091510719 -0.074025777 0.213292 0.13526593 -389.33085 0 1105600 -389.33085 -389.33085 -0.0021397533 0.0075762961 -0.009841729 -0.0041538272 -389.33085 0 1105700 -389.33085 -389.33085 -0.0012207317 4.288892e-05 7.2965373e-05 -0.0037780495 -389.33085 0 1105800 -389.33085 -389.33085 -0.00034284365 -0.0012148546 0.0011470984 -0.00096077482 -389.33085 0 1105900 -389.33085 -389.33085 1.225596e-05 2.7756866e-05 -5.0168329e-05 5.9179343e-05 -389.33085 0 1106000 -389.33085 -389.33085 -5.0232324e-07 -5.379845e-07 -3.9625674e-07 -5.7272848e-07 -389.33085 0 1106100 -389.33085 -389.33085 -2.9214048e-08 -3.1054872e-08 -3.3163982e-08 -2.3423289e-08 -389.33085 0 1106162 -389.33085 -389.33085 3.1771132e-10 -6.5067023e-10 -6.1645453e-10 2.2202587e-09 -389.33085 0 Loop time of 1.03983 on 1 procs for 1052 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 = -389.329853527 -389.330854745 -389.330854745 Force two-norm initial, final = 0.425513 3.63435e-12 Force max component initial, final = 0.404298 2.67544e-12 Final line search alpha, max atom move = 1 2.67544e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89917 | 0.89917 | 0.89917 | 0.0 | 86.47 Neigh | 0.023035 | 0.023035 | 0.023035 | 0.0 | 2.22 Comm | 0.028801 | 0.028801 | 0.028801 | 0.0 | 2.77 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.10 Other | | 0.08764 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1106162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106162 -389.31058 -389.31058 130.01779 64.049663 29.488325 296.51538 -389.31058 0 1106200 -389.31116 -389.31116 -29.007025 -71.302339 -11.536643 -4.1820927 -389.31116 0 1106300 -389.31126 -389.31126 0.70061981 1.2957835 -0.39024789 1.1963238 -389.31126 0 1106400 -389.31126 -389.31126 1.0625316 -0.99877821 1.2207119 2.9656611 -389.31126 0 1106500 -389.31126 -389.31126 0.2608424 0.40625091 0.25301299 0.1232633 -389.31126 0 1106600 -389.31126 -389.31126 -0.017057856 -0.15292859 0.12370449 -0.021949468 -389.31126 0 1106700 -389.31126 -389.31126 -0.21197478 -0.2654198 -0.19276263 -0.17774191 -389.31126 0 1106800 -389.31126 -389.31126 0.02246354 0.043057104 -0.041103197 0.065436714 -389.31126 0 1106900 -389.31126 -389.31126 -0.018054612 -0.020896897 -0.019305591 -0.013961349 -389.31126 0 1107000 -389.31126 -389.31126 0.00062964949 0.00042333674 0.0008180669 0.00064754485 -389.31126 0 1107100 -389.31126 -389.31126 2.2212233e-06 8.8718132e-05 5.7019492e-05 -0.00013907395 -389.31126 0 1107109 -389.31126 -389.31126 2.9827317e-06 4.0491722e-05 -1.9722511e-05 -1.1821016e-05 -389.31126 0 Loop time of 0.953024 on 1 procs for 947 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 = -389.310579682 -389.311261238 -389.311261238 Force two-norm initial, final = 0.370021 5.95801e-08 Force max component initial, final = 0.357452 4.88232e-08 Final line search alpha, max atom move = 1 4.88232e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8167 | 0.8167 | 0.8167 | 0.0 | 85.70 Neigh | 0.028071 | 0.028071 | 0.028071 | 0.0 | 2.95 Comm | 0.026742 | 0.026742 | 0.026742 | 0.0 | 2.81 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.10 Other | | 0.08041 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 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 : 1107109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107109 -389.30119 -389.30119 100.57506 29.599692 28.052739 244.07276 -389.30119 0 1107200 -389.30156 -389.30156 3.0984258 5.1503751 3.9532828 0.19161938 -389.30156 0 1107300 -389.30157 -389.30157 1.0139599 0.7439849 2.0847879 0.213107 -389.30157 0 1107400 -389.30157 -389.30157 0.77633649 0.96746581 1.3619127 -0.0003690082 -389.30157 0 1107500 -389.30157 -389.30157 -0.084444893 2.4248178 -1.954398 -0.72375443 -389.30157 0 1107600 -389.30157 -389.30157 0.32384609 0.21381084 0.37921767 0.37850977 -389.30157 0 1107700 -389.30157 -389.30157 0.028229947 0.11013306 -0.051956605 0.02651339 -389.30157 0 1107800 -389.30157 -389.30157 0.017610291 -0.017085545 0.017444719 0.052471697 -389.30157 0 1107900 -389.30157 -389.30157 -0.00054883806 0.0046354259 -0.0099740072 0.0036920671 -389.30157 0 1107964 -389.30157 -389.30157 0.0010155002 0.00038450549 0.0013384452 0.0013235499 -389.30157 0 Loop time of 0.84545 on 1 procs for 855 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 = -389.301186926 -389.301567381 -389.301567381 Force two-norm initial, final = 0.29974 2.32017e-06 Force max component initial, final = 0.294299 1.61433e-06 Final line search alpha, max atom move = 1 1.61433e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72814 | 0.72814 | 0.72814 | 0.0 | 86.12 Neigh | 0.019674 | 0.019674 | 0.019674 | 0.0 | 2.33 Comm | 0.02382 | 0.02382 | 0.02382 | 0.0 | 2.82 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.10 Other | | 0.07283 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1107964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107964 -389.30118 -389.30118 67.96548 -7.8279456 28.456306 183.26808 -389.30118 0 1108000 -389.30133 -389.30133 12.807805 9.1461345 15.019089 14.258191 -389.30133 0 1108100 -389.30137 -389.30137 -0.13121627 -0.19246894 -0.13709226 -0.064087614 -389.30137 0 1108200 -389.30137 -389.30137 0.044270259 0.046224367 0.044052103 0.042534306 -389.30137 0 1108300 -389.30137 -389.30137 0.00011750718 0.00012576036 0.0001540559 7.270527e-05 -389.30137 0 1108400 -389.30137 -389.30137 -6.438401e-09 1.7596452e-09 -3.5094391e-09 -1.7565409e-08 -389.30137 0 1108449 -389.30137 -389.30137 1.8805814e-07 1.758354e-07 2.3153576e-07 1.5680326e-07 -389.30137 0 Loop time of 0.473199 on 1 procs for 485 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 = -389.301184602 -389.301367946 -389.301367946 Force two-norm initial, final = 0.225196 4.02935e-10 Force max component initial, final = 0.22102 2.79275e-10 Final line search alpha, max atom move = 1 2.79275e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40251 | 0.40251 | 0.40251 | 0.0 | 85.06 Neigh | 0.017331 | 0.017331 | 0.017331 | 0.0 | 3.66 Comm | 0.013707 | 0.013707 | 0.013707 | 0.0 | 2.90 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.11 Other | | 0.03905 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1108449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108449 -389.30966 -389.30966 35.236058 -43.551976 29.489665 119.77048 -389.30966 0 1108500 -389.30978 -389.30978 -0.24472492 -3.1583746 1.407867 1.0163328 -389.30978 0 1108600 -389.30979 -389.30979 -0.075430883 0.13738506 -0.2757989 -0.087878809 -389.30979 0 1108700 -389.30979 -389.30979 -0.16150512 -0.19665168 -0.12244444 -0.16541926 -389.30979 0 1108800 -389.30979 -389.30979 -0.029590674 -0.012153783 -0.048064548 -0.028553692 -389.30979 0 1108900 -389.30979 -389.30979 -0.00021167325 -1.2207269e-05 -0.00024474961 -0.00037806288 -389.30979 0 1109000 -389.30979 -389.30979 2.5564342e-06 5.8736798e-06 1.5776745e-06 2.1794835e-07 -389.30979 0 1109100 -389.30979 -389.30979 5.376843e-06 4.3471879e-06 6.1238635e-06 5.6594776e-06 -389.30979 0 1109200 -389.30979 -389.30979 3.5845767e-07 3.7340035e-07 4.0113813e-07 3.0083454e-07 -389.30979 0 1109246 -389.30979 -389.30979 -3.439854e-08 -3.6495053e-08 -3.3580774e-08 -3.3119792e-08 -389.30979 0 Loop time of 0.75055 on 1 procs for 797 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 = -389.309664609 -389.309785189 -389.309785189 Force two-norm initial, final = 0.16146 7.78194e-11 Force max component initial, final = 0.144459 4.40248e-11 Final line search alpha, max atom move = 1 4.40248e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65239 | 0.65239 | 0.65239 | 0.0 | 86.92 Neigh | 0.0098224 | 0.0098224 | 0.0098224 | 0.0 | 1.31 Comm | 0.021383 | 0.021383 | 0.021383 | 0.0 | 2.85 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.10 Other | | 0.06602 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 1109246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109246 -389.32529 -389.32529 6.0937807 -72.042905 31.064762 59.259486 -389.32529 0 1109300 -389.32545 -389.32545 -0.6295507 0.5405184 0.28931293 -2.7184834 -389.32545 0 1109400 -389.32545 -389.32545 -0.081178979 0.13756374 -0.21826363 -0.16283704 -389.32545 0 1109500 -389.32545 -389.32545 -0.038207556 -0.0071958417 -0.092373929 -0.015052897 -389.32545 0 1109600 -389.32545 -389.32545 -0.0025267511 -0.013712767 0.0070742823 -0.00094176884 -389.32545 0 1109700 -389.32545 -389.32545 0.00033721458 0.00045741774 0.00033882266 0.00021540335 -389.32545 0 1109800 -389.32545 -389.32545 -2.2128765e-06 -2.3126419e-06 -1.5321288e-06 -2.7938587e-06 -389.32545 0 1109900 -389.32545 -389.32545 8.016311e-08 7.6127924e-08 1.0376282e-07 6.0598588e-08 -389.32545 0 1110000 -389.32545 -389.32545 -2.9751329e-09 4.148313e-09 -6.3897584e-09 -6.6839533e-09 -389.32545 0 1110023 -389.32545 -389.32545 -2.317235e-09 -2.9860852e-09 -2.0170661e-09 -1.9485536e-09 -389.32545 0 Loop time of 0.810182 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325288656 -389.325448548 -389.325448548 Force two-norm initial, final = 0.127317 5.40338e-12 Force max component initial, final = 0.0868973 3.60227e-12 Final line search alpha, max atom move = 1 3.60227e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70467 | 0.70467 | 0.70467 | 0.0 | 86.98 Neigh | 0.007827 | 0.007827 | 0.007827 | 0.0 | 0.97 Comm | 0.023489 | 0.023489 | 0.023489 | 0.0 | 2.90 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.09 Other | | 0.07325 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 1110023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110023 -389.34614 -389.34614 -17.695653 -91.134173 32.153338 5.8938751 -389.34614 0 1110100 -389.34637 -389.34637 -0.47729541 -0.37606337 -1.581745 0.52592219 -389.34637 0 1110200 -389.34637 -389.34637 -0.0042050774 -0.005822509 -0.0034528927 -0.0033398305 -389.34637 0 1110300 -389.34637 -389.34637 -0.00079604293 -0.0012059319 -0.00086521797 -0.00031697893 -389.34637 0 1110400 -389.34637 -389.34637 -1.0454174e-07 4.6979456e-05 1.0105306e-05 -5.7398387e-05 -389.34637 0 1110500 -389.34637 -389.34637 -2.3647326e-10 -4.0940658e-09 -2.1768914e-09 5.5615374e-09 -389.34637 0 1110560 -389.34637 -389.34637 -5.2792795e-09 -5.8932164e-10 -2.9741026e-09 -1.2274414e-08 -389.34637 0 Loop time of 0.521081 on 1 procs for 537 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 = -389.346136196 -389.346369691 -389.346369691 Force two-norm initial, final = 0.128852 1.90933e-11 Force max component initial, final = 0.109925 1.48043e-11 Final line search alpha, max atom move = 1 1.48043e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45558 | 0.45558 | 0.45558 | 0.0 | 87.43 Neigh | 0.0046136 | 0.0046136 | 0.0046136 | 0.0 | 0.89 Comm | 0.014364 | 0.014364 | 0.014364 | 0.0 | 2.76 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.10 Other | | 0.04591 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 1110560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110560 -389.36956 -389.36956 -35.156727 -100.42301 32.156778 -37.20395 -389.36956 0 1110600 -389.36983 -389.36983 0.88332159 4.1775479 0.69744959 -2.2250327 -389.36983 0 1110700 -389.36984 -389.36984 -0.47302931 -1.409076 0.60748496 -0.61749688 -389.36984 0 1110800 -389.36984 -389.36984 0.011321381 0.00049385159 0.00728369 0.0261866 -389.36984 0 1110900 -389.36984 -389.36984 0.01275016 0.0065848071 0.004729915 0.026935759 -389.36984 0 1111000 -389.36984 -389.36984 6.688086e-05 -5.6397745e-05 1.8439713e-05 0.00023860061 -389.36984 0 1111100 -389.36984 -389.36984 1.4766838e-07 7.7882505e-07 8.7092751e-08 -4.2291266e-07 -389.36984 0 1111200 -389.36984 -389.36984 2.5653947e-09 5.5592529e-09 2.0449815e-10 1.9324331e-09 -389.36984 0 1111300 -389.36984 -389.36984 5.9585588e-09 2.5255058e-09 1.5469189e-08 -1.1901814e-10 -389.36984 0 1111302 -389.36984 -389.36984 1.2962332e-09 4.8095577e-10 2.7105574e-09 6.9718659e-10 -389.36984 0 Loop time of 0.711826 on 1 procs for 742 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 = -389.36956372 -389.369841198 -389.369841198 Force two-norm initial, final = 0.146227 3.99499e-12 Force max component initial, final = 0.121123 3.26871e-12 Final line search alpha, max atom move = 1 3.26871e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62342 | 0.62342 | 0.62342 | 0.0 | 87.58 Neigh | 0.0055871 | 0.0055871 | 0.0055871 | 0.0 | 0.78 Comm | 0.019529 | 0.019529 | 0.019529 | 0.0 | 2.74 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.10 Other | | 0.06244 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1111302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111302 -389.39221 -389.39221 -43.701371 -97.861783 31.419147 -64.661477 -389.39221 0 1111400 -389.39246 -389.39246 2.2892756 3.8490202 2.4732727 0.54553404 -389.39246 0 1111500 -389.39246 -389.39246 0.49412326 -0.26434146 1.1258909 0.62082037 -389.39246 0 1111600 -389.39246 -389.39246 0.45313021 0.55627237 0.19925145 0.60386681 -389.39246 0 1111700 -389.39246 -389.39246 -0.03118372 -0.15675251 0.025428342 0.037773008 -389.39246 0 1111756 -389.39246 -389.39246 -2.1531254e-05 0.00047124994 -0.00015093045 -0.00038491326 -389.39246 0 Loop time of 0.476437 on 1 procs for 454 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 = -389.39221155 -389.392464415 -389.392464415 Force two-norm initial, final = 0.155196 5.72144e-06 Force max component initial, final = 0.118026 1.38551e-06 Final line search alpha, max atom move = 1 1.38551e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41027 | 0.41027 | 0.41027 | 0.0 | 86.11 Neigh | 0.010451 | 0.010451 | 0.010451 | 0.0 | 2.19 Comm | 0.013148 | 0.013148 | 0.013148 | 0.0 | 2.76 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.10 Other | | 0.04201 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 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 : 1111756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111756 -389.41022 -389.41022 -41.084069 -82.811261 32.484168 -72.925114 -389.41022 0 1111800 -389.41038 -389.41038 0.44499457 -0.29507105 1.9198674 -0.28981268 -389.41038 0 1111900 -389.41038 -389.41038 -0.023823027 0.56501129 0.041759188 -0.67823956 -389.41038 0 1112000 -389.41038 -389.41038 0.15810943 0.15366515 0.20165022 0.11901291 -389.41038 0 1112100 -389.41038 -389.41038 0.0028979456 0.0040359789 0.0018267392 0.0028311187 -389.41038 0 1112200 -389.41038 -389.41038 8.5902766e-05 7.8108133e-05 9.5710977e-05 8.3889187e-05 -389.41038 0 1112300 -389.41038 -389.41038 1.1693081e-06 1.301279e-06 9.0099273e-07 1.3056526e-06 -389.41038 0 1112400 -389.41038 -389.41038 1.3598082e-09 -1.0614771e-08 1.3349006e-08 1.3451894e-09 -389.41038 0 1112436 -389.41038 -389.41038 6.5776036e-10 -2.9929071e-09 3.7686355e-09 1.1975527e-09 -389.41038 0 Loop time of 0.666912 on 1 procs for 680 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 = -389.410217493 -389.410379727 -389.410379727 Force two-norm initial, final = 0.143969 9.2688e-12 Force max component initial, final = 0.0998662 4.54401e-12 Final line search alpha, max atom move = 1 4.54401e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58189 | 0.58189 | 0.58189 | 0.0 | 87.25 Neigh | 0.0073206 | 0.0073206 | 0.0073206 | 0.0 | 1.10 Comm | 0.018564 | 0.018564 | 0.018564 | 0.0 | 2.78 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.10 Other | | 0.05832 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112436 -389.41954 -389.41954 -27.1753 -58.334569 38.054234 -61.245566 -389.41954 0 1112500 -389.41959 -389.41959 -0.49594224 -3.5580537 -1.0381281 3.1083551 -389.41959 0 1112600 -389.41959 -389.41959 0.32838496 0.52303795 0.29702562 0.16509131 -389.41959 0 1112700 -389.41959 -389.41959 0.007636705 0.050507393 -0.014167378 -0.0134299 -389.41959 0 1112800 -389.41959 -389.41959 0.00034225952 -0.046264033 0.040547228 0.0067435833 -389.41959 0 1112900 -389.41959 -389.41959 6.1668978e-05 6.991911e-05 6.4359158e-05 5.0728666e-05 -389.41959 0 1113000 -389.41959 -389.41959 8.9296861e-07 9.2874834e-07 1.0383374e-06 7.1182009e-07 -389.41959 0 1113081 -389.41959 -389.41959 -4.772341e-08 -3.5663603e-08 -4.3513496e-08 -6.3993129e-08 -389.41959 0 Loop time of 0.63478 on 1 procs for 645 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 = -389.419538263 -389.419592949 -389.419592949 Force two-norm initial, final = 0.113351 1.02857e-10 Force max component initial, final = 0.0738537 7.71685e-11 Final line search alpha, max atom move = 1 7.71685e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54811 | 0.54811 | 0.54811 | 0.0 | 86.35 Neigh | 0.012949 | 0.012949 | 0.012949 | 0.0 | 2.04 Comm | 0.017814 | 0.017814 | 0.017814 | 0.0 | 2.81 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.10 Other | | 0.05517 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1113081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113081 -389.41644 -389.41644 -4.1453576 -30.622922 48.502103 -30.315254 -389.41644 0 1113100 -389.41645 -389.41645 2.0220052 1.8022787 2.2306827 2.0330542 -389.41645 0 1113200 -389.41645 -389.41645 -0.0071430711 -0.0071838399 -0.018242078 0.0039967049 -389.41645 0 1113300 -389.41645 -389.41645 0.00013915324 -0.00061387292 -0.00063306288 0.0016643955 -389.41645 0 1113400 -389.41645 -389.41645 2.6852298e-05 -0.0005103156 -0.00016522809 0.00075610059 -389.41645 0 1113500 -389.41645 -389.41645 1.132594e-06 1.2259214e-06 1.1126139e-06 1.0592468e-06 -389.41645 0 1113600 -389.41645 -389.41645 2.4713014e-08 4.719124e-09 1.0296863e-07 -3.3548712e-08 -389.41645 0 1113610 -389.41645 -389.41645 1.0835544e-07 5.6038902e-08 7.406026e-08 1.9496716e-07 -389.41645 0 Loop time of 0.525011 on 1 procs for 529 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 = -389.416437301 -389.416450308 -389.416450308 Force two-norm initial, final = 0.0789212 2.60911e-10 Force max component initial, final = 0.058484 2.35101e-10 Final line search alpha, max atom move = 1 2.35101e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46084 | 0.46084 | 0.46084 | 0.0 | 87.78 Neigh | 0.002306 | 0.002306 | 0.002306 | 0.0 | 0.44 Comm | 0.014592 | 0.014592 | 0.014592 | 0.0 | 2.78 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.11 Other | | 0.04658 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1113610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113610 -389.39805 -389.39805 25.130816 -6.99065 63.711903 18.671194 -389.39805 0 1113700 -389.39819 -389.39819 0.045061431 0.32404025 -0.42080336 0.2319474 -389.39819 0 1113800 -389.39819 -389.39819 -0.0014036295 -0.0048948475 0.0039287801 -0.003244821 -389.39819 0 1113900 -389.39819 -389.39819 -1.0061368e-05 -1.949178e-06 -5.0891382e-05 2.2656457e-05 -389.39819 0 1114000 -389.39819 -389.39819 1.7195287e-07 4.9203584e-08 3.0995122e-08 4.3565991e-07 -389.39819 0 1114100 -389.39819 -389.39819 3.6099211e-08 3.7888049e-08 2.5616244e-08 4.4793341e-08 -389.39819 0 1114107 -389.39819 -389.39819 7.4763451e-10 -3.9230496e-09 4.1573624e-09 2.0085907e-09 -389.39819 0 Loop time of 0.470239 on 1 procs for 497 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 = -389.398048599 -389.398187943 -389.398187943 Force two-norm initial, final = 0.0907522 1.1463e-11 Force max component initial, final = 0.0768235 5.01271e-12 Final line search alpha, max atom move = 1 5.01271e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41234 | 0.41234 | 0.41234 | 0.0 | 87.69 Neigh | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.35 Comm | 0.012978 | 0.012978 | 0.012978 | 0.0 | 2.76 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.10 Other | | 0.04272 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1114107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114107 -389.36293 -389.36293 58.649752 8.7680394 82.759064 84.422151 -389.36293 0 1114200 -389.36348 -389.36348 -0.67334572 0.033741493 -2.4883394 0.43456073 -389.36348 0 1114300 -389.36348 -389.36348 0.035443139 0.017418821 0.063001146 0.025909448 -389.36348 0 1114400 -389.36348 -389.36348 0.011974002 0.012590956 0.010627291 0.012703761 -389.36348 0 1114500 -389.36348 -389.36348 4.203001e-05 4.440879e-05 4.0276954e-05 4.1404287e-05 -389.36348 0 1114600 -389.36348 -389.36348 -3.7127616e-08 8.2993034e-08 -5.8705688e-08 -1.3567019e-07 -389.36348 0 1114633 -389.36348 -389.36348 3.5969287e-09 -1.0513978e-08 2.8424101e-09 1.8462354e-08 -389.36348 0 Loop time of 0.537083 on 1 procs for 526 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 = -389.362929612 -389.363478129 -389.363478129 Force two-norm initial, final = 0.162819 2.67273e-11 Force max component initial, final = 0.101801 2.22635e-11 Final line search alpha, max atom move = 1 2.22635e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46319 | 0.46319 | 0.46319 | 0.0 | 86.24 Neigh | 0.010289 | 0.010289 | 0.010289 | 0.0 | 1.92 Comm | 0.015175 | 0.015175 | 0.015175 | 0.0 | 2.83 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.04779 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 1114633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114633 -389.31161 -389.31161 100.35482 27.998172 104.3942 168.6721 -389.31161 0 1114700 -389.31298 -389.31298 2.4351501 1.2959575 4.463036 1.5464568 -389.31298 0 1114800 -389.31299 -389.31299 0.5315992 0.21397817 1.4624404 -0.081620956 -389.31299 0 1114900 -389.31299 -389.31299 0.13595685 0.22738059 0.06588134 0.11460863 -389.31299 0 1115000 -389.31299 -389.31299 0.00076568354 0.0023858694 -0.0012027794 0.0011139606 -389.31299 0 1115100 -389.31299 -389.31299 -0.00062504345 -0.00087535859 -0.00032787202 -0.00067189974 -389.31299 0 1115200 -389.31299 -389.31299 -1.1172857e-07 7.9058386e-07 -7.2894429e-07 -3.9682528e-07 -389.31299 0 1115294 -389.31299 -389.31299 -2.3271276e-08 -3.4442205e-08 -2.3555191e-08 -1.181643e-08 -389.31299 0 Loop time of 0.647625 on 1 procs for 661 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311611158 -389.31299293 -389.31299293 Force two-norm initial, final = 0.268269 5.43917e-11 Force max component initial, final = 0.203417 4.15509e-11 Final line search alpha, max atom move = 1 4.15509e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55917 | 0.55917 | 0.55917 | 0.0 | 86.34 Neigh | 0.013285 | 0.013285 | 0.013285 | 0.0 | 2.05 Comm | 0.018201 | 0.018201 | 0.018201 | 0.0 | 2.81 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.10 Other | | 0.0562 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1115294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115294 -389.24712 -389.24712 153.20111 64.485348 126.60492 268.51305 -389.24712 0 1115300 -389.24904 -389.24904 21.950852 -14.284201 31.963561 48.173196 -389.24904 0 1115400 -389.24989 -389.24989 10.352883 16.635638 16.107304 -1.6842911 -389.24989 0 1115500 -389.2499 -389.2499 0.43539131 -1.0217308 0.39676762 1.9311371 -389.2499 0 1115600 -389.2499 -389.2499 0.1499049 0.11729082 -0.89203825 1.2244621 -389.2499 0 1115700 -389.24991 -389.24991 0.014876612 0.01741038 -0.0025037605 0.029723218 -389.24991 0 1115800 -389.24991 -389.24991 0.0017607512 0.0016522333 0.0019819439 0.0016480764 -389.24991 0 1115900 -389.24991 -389.24991 2.8740417e-06 -5.7274951e-06 1.6603352e-05 -2.253732e-06 -389.24991 0 1116000 -389.24991 -389.24991 6.8907112e-06 6.9105723e-06 7.137125e-06 6.6244362e-06 -389.24991 0 1116100 -389.24991 -389.24991 9.273717e-09 3.7225162e-08 -6.394674e-09 -3.0093373e-09 -389.24991 0 1116143 -389.24991 -389.24991 -9.9896072e-09 5.1208935e-09 -2.9499644e-09 -3.2139751e-08 -389.24991 0 Loop time of 0.837336 on 1 procs for 849 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 = -389.247117579 -389.249905122 -389.249905122 Force two-norm initial, final = 0.398255 4.08142e-11 Force max component initial, final = 0.323891 3.87681e-11 Final line search alpha, max atom move = 1 3.87681e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71112 | 0.71112 | 0.71112 | 0.0 | 84.93 Neigh | 0.029556 | 0.029556 | 0.029556 | 0.0 | 3.53 Comm | 0.024387 | 0.024387 | 0.024387 | 0.0 | 2.91 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.10 Other | | 0.0713 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1116143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116143 -389.17537 -389.17537 212.88027 116.85354 146.40581 375.38145 -389.17537 0 1116200 -389.18 -389.18 -1.7726064 -9.7090738 -0.22447413 4.6157286 -389.18 0 1116300 -389.18019 -389.18019 -0.090373095 -0.10899936 0.010209371 -0.17232929 -389.18019 0 1116400 -389.18019 -389.18019 -0.071804545 -0.052466969 -0.015801436 -0.14714523 -389.18019 0 1116500 -389.18019 -389.18019 -0.10605284 -0.20062955 -0.17150803 0.053979075 -389.18019 0 1116600 -389.18019 -389.18019 -0.00080972384 0.0016555665 -0.0013331325 -0.0027516055 -389.18019 0 1116700 -389.18019 -389.18019 5.1764226e-06 5.1625047e-06 4.9061964e-06 5.4605667e-06 -389.18019 0 1116800 -389.18019 -389.18019 -7.2146705e-10 -1.9164937e-08 8.0484204e-08 -6.3483668e-08 -389.18019 0 1116866 -389.18019 -389.18019 -8.0041833e-09 -1.4673044e-08 7.7002273e-09 -1.7039733e-08 -389.18019 0 Loop time of 0.693383 on 1 procs for 723 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 = -389.175372507 -389.180190462 -389.180190462 Force two-norm initial, final = 0.541535 3.02664e-11 Force max component initial, final = 0.452949 2.05606e-11 Final line search alpha, max atom move = 1 2.05606e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59042 | 0.59042 | 0.59042 | 0.0 | 85.15 Neigh | 0.022932 | 0.022932 | 0.022932 | 0.0 | 3.31 Comm | 0.020925 | 0.020925 | 0.020925 | 0.0 | 3.02 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.10 Other | | 0.05826 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 57 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 : 1116866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116866 -389.10491 -389.10491 272.75282 180.32049 160.14702 477.79095 -389.10491 0 1116900 -389.11135 -389.11135 -92.0787 -53.482146 -48.848975 -173.90498 -389.11135 0 1117000 -389.1122 -389.1122 1.7781499 0.98491694 3.0752854 1.2742474 -389.1122 0 1117100 -389.1122 -389.1122 0.8053291 1.5394648 0.34245633 0.53406615 -389.1122 0 1117200 -389.1122 -389.1122 1.0571327 1.6208799 0.68172675 0.86879133 -389.1122 0 1117300 -389.1122 -389.1122 -0.004742403 -0.022569178 0.013948119 -0.0056061495 -389.1122 0 1117400 -389.1122 -389.1122 -0.00019009212 -0.00011340692 -0.00024837819 -0.00020849124 -389.1122 0 1117500 -389.1122 -389.1122 -1.0952559e-07 3.3075901e-08 -3.0250763e-08 -3.3140192e-07 -389.1122 0 1117600 -389.1122 -389.1122 4.7544724e-08 1.5616742e-07 2.5570421e-08 -3.9103672e-08 -389.1122 0 1117641 -389.1122 -389.1122 5.7399237e-09 1.0139205e-08 4.6299231e-09 2.4506436e-09 -389.1122 0 Loop time of 0.767053 on 1 procs for 775 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 = -389.104909718 -389.11220267 -389.11220267 Force two-norm initial, final = 0.682898 1.5856e-11 Force max component initial, final = 0.576801 1.225e-11 Final line search alpha, max atom move = 1 1.225e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64182 | 0.64182 | 0.64182 | 0.0 | 83.67 Neigh | 0.036407 | 0.036407 | 0.036407 | 0.0 | 4.75 Comm | 0.023428 | 0.023428 | 0.023428 | 0.0 | 3.05 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.09 Other | | 0.06452 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 87 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 : 1117641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117641 -389.0455 -389.0455 324.27101 247.50949 164.1282 561.17535 -389.0455 0 1117700 -389.05473 -389.05473 52.789303 -19.201845 71.636594 105.93316 -389.05473 0 1117800 -389.05511 -389.05511 5.7562146 2.9172691 5.428272 8.9231028 -389.05511 0 1117900 -389.05511 -389.05511 -2.4346164 -3.0581361 -1.2250995 -3.0206136 -389.05511 0 1118000 -389.05512 -389.05512 -0.010974077 0.25178053 0.022844957 -0.30754772 -389.05512 0 1118100 -389.05512 -389.05512 -0.0023864365 -0.001888736 -0.002814937 -0.0024556367 -389.05512 0 1118200 -389.05512 -389.05512 -1.1082512e-05 -1.1949434e-05 -1.0781803e-05 -1.05163e-05 -389.05512 0 1118295 -389.05512 -389.05512 -9.1859272e-08 -4.9634253e-08 -8.7210955e-08 -1.3873261e-07 -389.05512 0 Loop time of 0.660938 on 1 procs for 654 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 = -389.045502696 -389.055115351 -389.055115351 Force two-norm initial, final = 0.802756 2.08963e-10 Force max component initial, final = 0.677913 1.67593e-10 Final line search alpha, max atom move = 1 1.67593e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53672 | 0.53672 | 0.53672 | 0.0 | 81.21 Neigh | 0.050127 | 0.050127 | 0.050127 | 0.0 | 7.58 Comm | 0.019904 | 0.019904 | 0.019904 | 0.0 | 3.01 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.09 Other | | 0.05344 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118295 -389.00538 -389.00538 356.96815 306.37247 155.7963 608.73569 -389.00538 0 1118300 -389.01118 -389.01118 -219.35547 -175.73729 -298.78115 -183.54796 -389.01118 0 1118400 -389.01604 -389.01604 -34.918301 -30.817251 -26.628912 -47.30874 -389.01604 0 1118500 -389.01612 -389.01612 0.21271638 -0.4282693 1.7358063 -0.66938791 -389.01612 0 1118600 -389.01612 -389.01612 0.42556851 0.42818665 0.42681262 0.42170627 -389.01612 0 1118700 -389.01612 -389.01612 0.00077712551 0.0038908894 0.00042910922 -0.0019886221 -389.01612 0 1118730 -389.01612 -389.01612 -0.00034818463 -0.00042784081 -0.00049716563 -0.00011954745 -389.01612 0 Loop time of 0.453264 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 = -389.005383503 -389.016117269 -389.016117269 Force two-norm initial, final = 0.877371 2.77262e-06 Force max component initial, final = 0.735972 6.01665e-07 Final line search alpha, max atom move = 1 6.01665e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36115 | 0.36115 | 0.36115 | 0.0 | 79.68 Neigh | 0.04195 | 0.04195 | 0.04195 | 0.0 | 9.26 Comm | 0.014582 | 0.014582 | 0.014582 | 0.0 | 3.22 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.08 Other | | 0.03512 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 89 Dangerous builds = 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 : 1118730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118730 -389.02242 -389.02242 -118.3979 -36.839327 -110.4918 -207.86258 -389.02242 0 1118800 -389.02327 -389.02327 -11.118661 -5.6614411 -22.822096 -4.8724447 -389.02327 0 1118900 -389.02331 -389.02331 -4.7934627 -10.034197 -3.0229465 -1.3232448 -389.02331 0 1119000 -389.02332 -389.02332 -4.2343409 -8.3180582 -4.8441199 0.45915526 -389.02332 0 1119100 -389.02333 -389.02333 -1.9178574 -5.1784718 0.25035288 -0.82545335 -389.02333 0 1119200 -389.02333 -389.02333 0.16405307 0.122959 0.17362775 0.19557247 -389.02333 0 1119300 -389.02333 -389.02333 0.0007341753 0.0049575984 -0.012853539 0.010098466 -389.02333 0 1119400 -389.02333 -389.02333 -0.00017463895 -0.00044447612 -0.00011662008 3.7179344e-05 -389.02333 0 1119500 -389.02333 -389.02333 -4.3472295e-05 -5.5885212e-05 -4.6945987e-05 -2.7585686e-05 -389.02333 0 1119600 -389.02333 -389.02333 1.115515e-09 -1.6611729e-08 -1.7305243e-08 3.7263516e-08 -389.02333 0 1119655 -389.02333 -389.02333 -2.8839871e-10 -2.6397382e-09 -1.7205921e-09 3.4951342e-09 -389.02333 0 Loop time of 0.942081 on 1 procs for 925 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 = -389.022421982 -389.023325972 -389.023325972 Force two-norm initial, final = 0.294125 7.60411e-12 Force max component initial, final = 0.25154 4.22961e-12 Final line search alpha, max atom move = 1 4.22961e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78041 | 0.78041 | 0.78041 | 0.0 | 82.84 Neigh | 0.054238 | 0.054238 | 0.054238 | 0.0 | 5.76 Comm | 0.028332 | 0.028332 | 0.028332 | 0.0 | 3.01 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.09 Other | | 0.07807 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119655 -388.99004 -388.99004 349.99981 331.60133 125.72724 592.67085 -388.99004 0 1119700 -388.99912 -388.99912 -9.4640702 -28.530069 -8.3213924 8.4592513 -388.99912 0 1119800 -388.99961 -388.99961 -23.762665 -31.685031 -29.183157 -10.419807 -388.99961 0 1119900 -388.99965 -388.99965 -0.32587137 -0.35716989 -0.37418844 -0.24625578 -388.99965 0 1120000 -388.99965 -388.99965 -0.30974486 -0.11260894 -0.42600861 -0.39061702 -388.99965 0 1120100 -388.99965 -388.99965 -0.21106953 -0.13831413 -0.040323283 -0.45457117 -388.99965 0 1120200 -388.99965 -388.99965 -0.02393615 -0.0092060649 -0.0065296952 -0.05607269 -388.99965 0 1120300 -388.99965 -388.99965 -0.039350915 -0.031080224 -0.036815989 -0.050156533 -388.99965 0 1120328 -388.99965 -388.99965 -0.024712406 -0.020235634 -0.020305097 -0.033596486 -388.99965 0 Loop time of 0.712932 on 1 procs for 673 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 = -388.990041502 -388.999648397 -388.999648397 Force two-norm initial, final = 0.862439 6.25939e-05 Force max component initial, final = 0.716998 4.06441e-05 Final line search alpha, max atom move = 1 4.06441e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5963 | 0.5963 | 0.5963 | 0.0 | 83.64 Neigh | 0.035225 | 0.035225 | 0.035225 | 0.0 | 4.94 Comm | 0.020729 | 0.020729 | 0.020729 | 0.0 | 2.91 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.09 Other | | 0.05988 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 83 Dangerous builds = 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 : 1120328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120328 -388.98601 -388.98601 330.15825 340.07463 100.61656 549.78357 -388.98601 0 1120400 -388.99332 -388.99332 -2.6119806 -21.750129 -1.4633655 15.377552 -388.99332 0 1120500 -388.99347 -388.99347 5.0486066 9.4902775 1.0759968 4.5795455 -388.99347 0 1120600 -388.99347 -388.99347 2.1388142 1.760267 0.50827869 4.1478971 -388.99347 0 1120700 -388.99349 -388.99349 -0.54893754 -2.8860615 1.9710316 -0.73178271 -388.99349 0 1120800 -388.99349 -388.99349 -0.4072684 -0.34541681 -0.37151847 -0.50486992 -388.99349 0 1120900 -388.99349 -388.99349 -0.00012789105 0.005587503 -0.0053960686 -0.00057510751 -388.99349 0 1120921 -388.99349 -388.99349 0.00019541562 0.0014654035 -0.00016621094 -0.00071294572 -388.99349 0 Loop time of 0.626092 on 1 procs for 593 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 = -388.986006716 -388.993487196 -388.993487196 Force two-norm initial, final = 0.813064 4.60694e-06 Force max component initial, final = 0.665705 1.77541e-06 Final line search alpha, max atom move = 1 1.77541e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51069 | 0.51069 | 0.51069 | 0.0 | 81.57 Neigh | 0.042266 | 0.042266 | 0.042266 | 0.0 | 6.75 Comm | 0.019255 | 0.019255 | 0.019255 | 0.0 | 3.08 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.10 Other | | 0.05317 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120921 -388.99439 -388.99439 285.65555 316.55853 73.081599 467.32652 -388.99439 0 1121000 -388.99911 -388.99911 -4.5029887 -1.5532287 -2.5685305 -9.387207 -388.99911 0 1121100 -388.99917 -388.99917 2.7822496 3.8899407 -0.32047699 4.7772851 -388.99917 0 1121200 -388.99918 -388.99918 3.1866093 2.1450023 -0.053066261 7.4678919 -388.99918 0 1121300 -388.99919 -388.99919 0.47101031 -0.96642692 0.99586041 1.3835974 -388.99919 0 1121400 -388.9992 -388.9992 -0.048047668 -0.051961095 -0.073562682 -0.018619228 -388.9992 0 1121500 -388.9992 -388.9992 -0.013861176 -0.015588403 -0.013149165 -0.012845962 -388.9992 0 1121600 -388.9992 -388.9992 2.3134168e-05 0.00023489873 2.1642633e-05 -0.00018713886 -388.9992 0 1121700 -388.9992 -388.9992 -1.5540685e-08 -9.4537727e-08 -2.9837356e-07 3.4628924e-07 -388.9992 0 1121800 -388.9992 -388.9992 -3.393431e-08 -6.1352086e-08 3.2036989e-09 -4.3654542e-08 -388.9992 0 1121806 -388.9992 -388.9992 2.2077868e-09 2.2685157e-09 2.7586682e-09 1.5961766e-09 -388.9992 0 Loop time of 0.899233 on 1 procs for 885 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 = -388.994390697 -388.999196979 -388.999196979 Force two-norm initial, final = 0.704818 6.65909e-12 Force max component initial, final = 0.566306 3.34572e-12 Final line search alpha, max atom move = 1 3.34572e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73999 | 0.73999 | 0.73999 | 0.0 | 82.29 Neigh | 0.055383 | 0.055383 | 0.055383 | 0.0 | 6.16 Comm | 0.027379 | 0.027379 | 0.027379 | 0.0 | 3.04 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.09 Other | | 0.07548 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 125 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 : 1121806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121806 -389.00778 -389.00778 224.30931 266.05953 46.457199 360.41119 -389.00778 0 1121900 -389.01029 -389.01029 -33.502672 7.8056002 -79.514215 -28.7994 -389.01029 0 1122000 -389.01034 -389.01034 1.4663421 1.9594022 2.106752 0.33287208 -389.01034 0 1122100 -389.01034 -389.01034 2.428059 0.54874766 2.482133 4.2532964 -389.01034 0 1122200 -389.01034 -389.01034 -0.0051897297 0.0031560359 0.002248269 -0.020973494 -389.01034 0 1122300 -389.01034 -389.01034 0.0060680083 -0.00027488118 0.012776985 0.0057019207 -389.01034 0 1122400 -389.01034 -389.01034 1.3749423e-05 1.686783e-05 1.1045121e-05 1.333532e-05 -389.01034 0 1122500 -389.01034 -389.01034 2.3556545e-07 -1.0910033e-08 6.1948609e-07 9.8120311e-08 -389.01034 0 1122600 -389.01034 -389.01034 8.4619329e-09 4.2578859e-09 8.353021e-09 1.2774892e-08 -389.01034 0 1122700 -389.01034 -389.01034 -1.0585064e-08 -1.8794174e-08 -1.2937558e-08 -2.3458597e-11 -389.01034 0 1122735 -389.01034 -389.01034 -2.0407538e-09 -2.0539847e-09 -2.2465298e-09 -1.8217468e-09 -389.01034 0 Loop time of 0.910479 on 1 procs for 929 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 = -389.007779516 -389.01034423 -389.01034423 Force two-norm initial, final = 0.556348 4.43256e-12 Force max component initial, final = 0.437016 2.72573e-12 Final line search alpha, max atom move = 1 2.72573e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77816 | 0.77816 | 0.77816 | 0.0 | 85.47 Neigh | 0.028157 | 0.028157 | 0.028157 | 0.0 | 3.09 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 2.82 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.10 Other | | 0.0774 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1122735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122735 -389.02044 -389.02044 154.5676 197.3795 22.147577 244.17573 -389.02044 0 1122800 -389.02147 -389.02147 0.99588633 2.7155877 -0.6259665 0.89803778 -389.02147 0 1122900 -389.02153 -389.02153 -0.93149497 -1.4611215 0.31864889 -1.6520123 -389.02153 0 1123000 -389.02153 -389.02153 -0.4088169 -0.48396403 -0.53919264 -0.20329401 -389.02153 0 1123100 -389.02153 -389.02153 -0.14146604 -0.44898222 -0.76457326 0.78915737 -389.02153 0 1123200 -389.02153 -389.02153 -0.055575738 -0.10037178 -0.12500422 0.058648792 -389.02153 0 1123300 -389.02153 -389.02153 0.0016418302 0.0030534372 0.0023059647 -0.00043391123 -389.02153 0 1123400 -389.02153 -389.02153 -0.00038567963 -0.00040965724 -0.00060865385 -0.00013872781 -389.02153 0 1123500 -389.02153 -389.02153 1.4644039e-07 1.0128165e-05 1.0944855e-05 -2.0633699e-05 -389.02153 0 1123569 -389.02153 -389.02153 2.8502986e-08 1.7398661e-08 2.9987668e-08 3.8122629e-08 -389.02153 0 Loop time of 0.864494 on 1 procs for 834 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 = -389.020442629 -389.021530753 -389.021530753 Force two-norm initial, final = 0.38811 6.57731e-11 Force max component initial, final = 0.296206 4.62467e-11 Final line search alpha, max atom move = 1 4.62467e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.738 | 0.738 | 0.738 | 0.0 | 85.37 Neigh | 0.02556 | 0.02556 | 0.02556 | 0.0 | 2.96 Comm | 0.024271 | 0.024271 | 0.024271 | 0.0 | 2.81 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.09 Other | | 0.07568 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 1123569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123569 -389.02876 -389.02876 82.658419 119.27805 0.41726373 128.27995 -389.02876 0 1123600 -389.02901 -389.02901 -26.317107 -32.022781 -39.355256 -7.5732823 -389.02901 0 1123700 -389.02905 -389.02905 0.60857392 0.23426467 0.906972 0.68448508 -389.02905 0 1123800 -389.02905 -389.02905 0.12270398 0.10223504 0.1258118 0.1400651 -389.02905 0 1123900 -389.02905 -389.02905 0.019494346 -0.1222349 0.16736169 0.013356254 -389.02905 0 1124000 -389.02905 -389.02905 -0.0047315862 -0.0017894016 -0.0055899345 -0.0068154225 -389.02905 0 1124100 -389.02905 -389.02905 -0.00011316577 -6.5664622e-05 -0.00011378805 -0.00016004465 -389.02905 0 1124200 -389.02905 -389.02905 -2.6509967e-06 3.9724355e-06 1.0566515e-05 -2.2491941e-05 -389.02905 0 1124300 -389.02905 -389.02905 1.6452312e-08 8.6741324e-08 9.0478846e-08 -1.2786323e-07 -389.02905 0 1124400 -389.02905 -389.02905 1.8482916e-09 5.3008724e-09 -3.8853278e-09 4.1293302e-09 -389.02905 0 1124433 -389.02905 -389.02905 -6.7397521e-09 -2.24629e-09 -9.4612762e-09 -8.51169e-09 -389.02905 0 Loop time of 0.793342 on 1 procs for 864 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 = -389.028759167 -389.029047457 -389.029047457 Force two-norm initial, final = 0.215542 3.89291e-11 Force max component initial, final = 0.155659 1.14833e-11 Final line search alpha, max atom move = 1 1.14833e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68837 | 0.68837 | 0.68837 | 0.0 | 86.77 Neigh | 0.014115 | 0.014115 | 0.014115 | 0.0 | 1.78 Comm | 0.022167 | 0.022167 | 0.022167 | 0.0 | 2.79 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.10 Other | | 0.06777 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 1124433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124433 -389.03085 -389.03085 12.270158 38.857675 -19.169943 17.122743 -389.03085 0 1124500 -389.03086 -389.03086 -0.022177838 0.27567296 0.30298035 -0.64518682 -389.03086 0 1124600 -389.03086 -389.03086 -0.030903847 -0.25045283 -0.19720989 0.35495118 -389.03086 0 1124700 -389.03086 -389.03086 0.03295879 0.12411643 0.082062462 -0.10730253 -389.03086 0 1124800 -389.03086 -389.03086 0.029944431 0.034733313 0.022426223 0.032673758 -389.03086 0 1124900 -389.03086 -389.03086 0.00076916661 0.00053354132 0.0010864057 0.00068755276 -389.03086 0 1125000 -389.03086 -389.03086 1.0720261e-06 2.1187552e-06 1.2699368e-06 -1.7261385e-07 -389.03086 0 1125096 -389.03086 -389.03086 1.3937103e-08 4.9190542e-10 1.5678905e-09 3.9751514e-08 -389.03086 0 Loop time of 0.634258 on 1 procs for 663 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 = -389.030853073 -389.030859269 -389.030859269 Force two-norm initial, final = 0.0567139 5.03115e-11 Force max component initial, final = 0.0471579 4.82429e-11 Final line search alpha, max atom move = 1 4.82429e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55806 | 0.55806 | 0.55806 | 0.0 | 87.99 Neigh | 0.0028157 | 0.0028157 | 0.0028157 | 0.0 | 0.44 Comm | 0.017073 | 0.017073 | 0.017073 | 0.0 | 2.69 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.09 Other | | 0.0556 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19409 ave 19409 max 19409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19409 Ave neighs/atom = 167.319 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 : 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 -389.02638 -389.02638 -56.531624 -41.397605 -38.064828 -90.13244 -389.02638 0 1125100 -389.02644 -389.02644 -56.133218 -97.533733 -111.52094 40.655024 -389.02644 0 1125200 -389.02653 -389.02653 -0.17210444 -0.18225747 -0.13451219 -0.19954367 -389.02653 0 1125300 -389.02653 -389.02653 -0.0017926607 -0.058477759 0.052391123 0.00070865379 -389.02653 0 1125400 -389.02653 -389.02653 0.00061643201 0.0055056966 0.0060936319 -0.0097500324 -389.02653 0 1125500 -389.02653 -389.02653 -9.4511183e-05 0.00022519601 -0.0001930297 -0.00031569986 -389.02653 0 1125600 -389.02653 -389.02653 -3.2385487e-08 -1.1450283e-06 1.1414184e-06 -9.3546466e-08 -389.02653 0 1125700 -389.02653 -389.02653 -3.1308804e-08 -1.6523661e-08 -9.0425829e-08 1.3023078e-08 -389.02653 0 1125708 -389.02653 -389.02653 6.6577775e-09 6.8157661e-09 3.725618e-09 9.4319486e-09 -389.02653 0 Loop time of 0.607905 on 1 procs for 612 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 = -389.026380957 -389.026527012 -389.026527012 Force two-norm initial, final = 0.131476 1.88056e-11 Force max component initial, final = 0.109387 1.14469e-11 Final line search alpha, max atom move = 1 1.14469e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52284 | 0.52284 | 0.52284 | 0.0 | 86.01 Neigh | 0.014978 | 0.014978 | 0.014978 | 0.0 | 2.46 Comm | 0.017417 | 0.017417 | 0.017417 | 0.0 | 2.87 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.10 Other | | 0.05195 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 1125708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125708 -389.01645 -389.01645 -124.50837 -120.37079 -57.475151 -195.67916 -389.01645 0 1125800 -389.01716 -389.01716 -10.901562 -0.078093892 -25.761406 -6.8651863 -389.01716 0 1125900 -389.01717 -389.01717 -0.25818468 -0.14868222 -0.30118257 -0.32468925 -389.01717 0 1126000 -389.01717 -389.01717 -0.049256278 -0.068595192 -0.052410301 -0.02676334 -389.01717 0 1126100 -389.01717 -389.01717 0.028176856 0.025564552 0.024371194 0.034594821 -389.01717 0 1126200 -389.01717 -389.01717 0.00069934888 0.0025773333 -3.9783603e-05 -0.00043950305 -389.01717 0 1126300 -389.01717 -389.01717 0.0001873604 0.00013797036 0.00022801408 0.00019609675 -389.01717 0 1126400 -389.01717 -389.01717 1.6823871e-08 8.0021556e-08 -3.0276652e-07 2.7321658e-07 -389.01717 0 1126500 -389.01717 -389.01717 -2.5598778e-08 7.2697245e-09 -9.5303414e-08 1.1237356e-08 -389.01717 0 1126518 -389.01717 -389.01717 -4.2933648e-09 -1.1964021e-08 6.7452439e-09 -7.6613167e-09 -389.01717 0 Loop time of 0.787439 on 1 procs for 810 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016448591 -389.017169296 -389.017169296 Force two-norm initial, final = 0.292771 2.5946e-11 Force max component initial, final = 0.237458 1.45158e-11 Final line search alpha, max atom move = 1 1.45158e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67623 | 0.67623 | 0.67623 | 0.0 | 85.88 Neigh | 0.021905 | 0.021905 | 0.021905 | 0.0 | 2.78 Comm | 0.02214 | 0.02214 | 0.02214 | 0.0 | 2.81 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.09 Other | | 0.06628 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19440 ave 19440 max 19440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19440 Ave neighs/atom = 167.586 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 : 1126518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126518 -389.00371 -389.00371 -191.41116 -194.7265 -77.848031 -301.65894 -389.00371 0 1126600 -389.00554 -389.00554 -7.3977036 -12.969767 8.0797249 -17.303069 -389.00554 0 1126700 -389.00556 -389.00556 0.10156677 0.24917519 -0.023338521 0.078863651 -389.00556 0 1126800 -389.00556 -389.00556 -0.12337223 -0.024944968 -0.15271424 -0.19245748 -389.00556 0 1126900 -389.00556 -389.00556 -0.022277458 -0.025963118 -0.0048056499 -0.036063607 -389.00556 0 1127000 -389.00556 -389.00556 -3.1068575e-05 0.00023141949 0.00023441302 -0.00055903824 -389.00556 0 1127100 -389.00556 -389.00556 -2.7770769e-06 -2.2111096e-06 -2.9288195e-06 -3.1913017e-06 -389.00556 0 1127193 -389.00556 -389.00556 1.6053788e-08 1.4416164e-08 2.0162005e-08 1.3583194e-08 -389.00556 0 Loop time of 0.673666 on 1 procs for 675 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 = -389.003711273 -389.005557885 -389.005557885 Force two-norm initial, final = 0.454176 3.56489e-11 Force max component initial, final = 0.36598 2.44498e-11 Final line search alpha, max atom move = 1 2.44498e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57011 | 0.57011 | 0.57011 | 0.0 | 84.63 Neigh | 0.028639 | 0.028639 | 0.028639 | 0.0 | 4.25 Comm | 0.019032 | 0.019032 | 0.019032 | 0.0 | 2.83 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.09 Other | | 0.05516 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 1127193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127193 -388.99264 -388.99264 -256.98459 -260.67688 -99.833313 -410.44358 -388.99264 0 1127200 -388.99463 -388.99463 -5.0091148 11.52899 -0.20376313 -26.352571 -388.99463 0 1127300 -388.99634 -388.99634 8.7183173 4.9426266 9.4645092 11.747816 -388.99634 0 1127400 -388.99638 -388.99638 -0.092127049 -0.067680919 -0.33163406 0.12293383 -388.99638 0 1127500 -388.99638 -388.99638 -0.0080083578 0.00073264094 -0.10112622 0.076368506 -388.99638 0 1127600 -388.99638 -388.99638 -0.22554212 -0.21615995 -0.24320262 -0.21726381 -388.99638 0 1127700 -388.99638 -388.99638 0.00031627185 0.001221877 0.0017551191 -0.0020281805 -388.99638 0 1127800 -388.99638 -388.99638 -8.9258183e-07 1.4455974e-05 1.2139679e-05 -2.9273399e-05 -388.99638 0 1127900 -388.99638 -388.99638 3.4289775e-08 2.1481485e-08 2.3681815e-08 5.7706025e-08 -388.99638 0 1127964 -388.99638 -388.99638 5.4732872e-09 4.0743045e-09 5.568758e-09 6.7767991e-09 -388.99638 0 Loop time of 0.757808 on 1 procs for 771 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 = -388.99264177 -388.996376971 -388.996376971 Force two-norm initial, final = 0.613901 1.7161e-11 Force max component initial, final = 0.49777 8.21851e-12 Final line search alpha, max atom move = 1 8.21851e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64582 | 0.64582 | 0.64582 | 0.0 | 85.22 Neigh | 0.025863 | 0.025863 | 0.025863 | 0.0 | 3.41 Comm | 0.021634 | 0.021634 | 0.021634 | 0.0 | 2.85 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.09 Other | | 0.06365 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1127964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127964 -388.98979 -388.98979 -320.49041 -314.57388 -124.32155 -522.5758 -388.98979 0 1128000 -388.99577 -388.99577 24.260204 29.173638 0.4421851 43.16479 -388.99577 0 1128100 -388.99637 -388.99637 0.26618649 -0.96322522 1.5685486 0.19323605 -388.99637 0 1128200 -388.99637 -388.99637 -0.094217213 -0.34408871 0.076239746 -0.014802678 -388.99637 0 1128300 -388.99637 -388.99637 -0.041354269 -0.047890461 -0.031014018 -0.045158329 -388.99637 0 1128400 -388.99637 -388.99637 -0.00016905773 -0.00019092946 -0.00048939094 0.00017314721 -388.99637 0 1128500 -388.99637 -388.99637 3.8168944e-06 9.3263282e-06 -2.6768653e-06 4.8012203e-06 -388.99637 0 1128600 -388.99637 -388.99637 -2.7936917e-09 9.169995e-09 -8.0062728e-10 -1.6750443e-08 -388.99637 0 1128700 -388.99637 -388.99637 1.6070228e-08 4.9214373e-09 1.5509573e-08 2.7779675e-08 -388.99637 0 1128756 -388.99637 -388.99637 3.659885e-09 3.4307808e-09 3.2562204e-09 4.2926536e-09 -388.99637 0 Loop time of 0.782384 on 1 procs for 792 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 = -388.989790816 -388.996372098 -388.996372098 Force two-norm initial, final = 0.770456 8.42943e-12 Force max component initial, final = 0.633403 5.20301e-12 Final line search alpha, max atom move = 1 5.20301e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66392 | 0.66392 | 0.66392 | 0.0 | 84.86 Neigh | 0.031687 | 0.031687 | 0.031687 | 0.0 | 4.05 Comm | 0.022143 | 0.022143 | 0.022143 | 0.0 | 2.83 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.09 Other | | 0.06379 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 1128756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128756 -389.00354 -389.00354 -376.00721 -349.03187 -149.57212 -629.41763 -389.00354 0 1128800 -389.01206 -389.01206 -133.4755 -64.21115 -201.5866 -134.62876 -389.01206 0 1128900 -389.01351 -389.01351 -18.178715 -12.082518 -25.303357 -17.15027 -389.01351 0 1129000 -389.01357 -389.01357 -1.6876919 -1.8202055 -1.3569471 -1.8859231 -389.01357 0 1129100 -389.01357 -389.01357 -1.6374218 -1.2762439 -2.4864003 -1.1496213 -389.01357 0 1129200 -389.01357 -389.01357 -0.1290163 -0.15610737 -0.093327826 -0.1376137 -389.01357 0 1129300 -389.01357 -389.01357 -0.085181776 -0.054754666 -0.14580396 -0.054986701 -389.01357 0 1129400 -389.01357 -389.01357 -0.033075783 0.039165893 -0.10641464 -0.031978602 -389.01357 0 1129500 -389.01357 -389.01357 0.051915897 0.062533669 0.030820849 0.062393173 -389.01357 0 1129600 -389.01357 -389.01357 -0.00022761623 -0.00013424547 -0.00084164241 0.00029303919 -389.01357 0 1129700 -389.01357 -389.01357 -9.4249611e-07 4.8283766e-06 -3.7491618e-06 -3.9067031e-06 -389.01357 0 1129800 -389.01357 -389.01357 2.0296706e-08 5.5200592e-08 1.5037513e-08 -9.3479866e-09 -389.01357 0 1129891 -389.01357 -389.01357 -1.7129498e-09 -2.6770163e-09 -2.3179981e-09 -1.4383496e-10 -389.01357 0 Loop time of 1.15882 on 1 procs for 1135 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 = -389.003543879 -389.013570615 -389.013570615 Force two-norm initial, final = 0.910748 4.47358e-12 Force max component initial, final = 0.762315 3.23947e-12 Final line search alpha, max atom move = 1 3.23947e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97772 | 0.97772 | 0.97772 | 0.0 | 84.37 Neigh | 0.049864 | 0.049864 | 0.049864 | 0.0 | 4.30 Comm | 0.033072 | 0.033072 | 0.033072 | 0.0 | 2.85 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.09 Other | | 0.09681 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 119 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 : 1129891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129891 -389.04169 -389.04169 -411.53189 -353.27592 -170.2806 -711.03916 -389.04169 0 1129900 -389.04828 -389.04828 -101.88105 -340.89812 -159.31424 194.5692 -389.04828 0 1130000 -389.05418 -389.05418 -10.637924 -84.95738 3.1242506 49.919358 -389.05418 0 1130100 -389.05433 -389.05433 0.20287392 3.0726402 2.394156 -4.8581744 -389.05433 0 1130200 -389.05433 -389.05433 -1.5869676 -2.908274 0.41456515 -2.267194 -389.05433 0 1130300 -389.05433 -389.05433 -0.30501963 -0.78051074 0.023767733 -0.15831589 -389.05433 0 1130400 -389.05433 -389.05433 -0.00022707858 0.0026514823 -0.00082345021 -0.0025092678 -389.05433 0 1130500 -389.05433 -389.05433 -2.3842608e-06 -7.865876e-05 5.9342936e-05 1.2163041e-05 -389.05433 0 1130600 -389.05433 -389.05433 -1.2113717e-06 -1.161227e-06 -2.599093e-06 1.26205e-07 -389.05433 0 1130700 -389.05433 -389.05433 -3.81208e-09 -1.9806959e-08 1.3835922e-08 -5.4652031e-09 -389.05433 0 1130713 -389.05433 -389.05433 7.8122813e-09 4.3279383e-09 1.7248637e-08 1.8602683e-09 -389.05433 0 Loop time of 0.893144 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 = -389.041687927 -389.054332299 -389.054332299 Force two-norm initial, final = 1.00737 2.53844e-11 Force max component initial, final = 0.860337 2.08459e-11 Final line search alpha, max atom move = 1 2.08459e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73192 | 0.73192 | 0.73192 | 0.0 | 81.95 Neigh | 0.059964 | 0.059964 | 0.059964 | 0.0 | 6.71 Comm | 0.02626 | 0.02626 | 0.02626 | 0.0 | 2.94 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.10 Other | | 0.07396 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130713 -389.10648 -389.10648 -416.17897 -321.88241 -180.22542 -746.42908 -389.10648 0 1130800 -389.11904 -389.11904 -3.3009369 -4.5727051 -19.874942 14.544836 -389.11904 0 1130900 -389.11936 -389.11936 17.227707 17.750934 11.504466 22.427721 -389.11936 0 1131000 -389.11937 -389.11937 4.7294126 4.822523 4.6571767 4.7085382 -389.11937 0 1131100 -389.11937 -389.11937 -0.013327585 -0.24559528 0.090373513 0.11523901 -389.11937 0 1131200 -389.11937 -389.11937 -0.0033336075 -0.0025288572 -0.0038629773 -0.0036089882 -389.11937 0 1131300 -389.11937 -389.11937 -0.00014924839 -0.00026998176 -0.00019935518 2.1591784e-05 -389.11937 0 1131400 -389.11937 -389.11937 -5.181571e-07 -7.9369911e-07 -2.5896885e-06 1.8289163e-06 -389.11937 0 1131500 -389.11937 -389.11937 1.8368994e-07 7.2648557e-08 2.3552718e-07 2.4289409e-07 -389.11937 0 1131580 -389.11937 -389.11937 -9.9673401e-10 -1.5629592e-09 2.1594346e-09 -3.5866774e-09 -389.11937 0 Loop time of 0.927402 on 1 procs for 867 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 = -389.106476594 -389.119372365 -389.119372365 Force two-norm initial, final = 1.03429 6.68109e-12 Force max component initial, final = 0.902193 4.33565e-12 Final line search alpha, max atom move = 1 4.33565e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77185 | 0.77185 | 0.77185 | 0.0 | 83.23 Neigh | 0.050796 | 0.050796 | 0.050796 | 0.0 | 5.48 Comm | 0.026968 | 0.026968 | 0.026968 | 0.0 | 2.91 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.10 Other | | 0.0767 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 115 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 : 1131580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131580 -389.19164 -389.19164 -388.93906 -264.07547 -175.7373 -727.00442 -389.19164 0 1131600 -389.19991 -389.19991 257.15716 56.090783 403.53729 311.84341 -389.19991 0 1131700 -389.20219 -389.20219 -86.650332 -189.03998 -65.476856 -5.4341598 -389.20219 0 1131800 -389.2025 -389.2025 -3.4446091 -3.6510467 4.6730097 -11.35579 -389.2025 0 1131900 -389.20251 -389.20251 -0.69835474 -0.69936574 -1.1805083 -0.21519019 -389.20251 0 1132000 -389.20251 -389.20251 0.070790995 0.79376911 -1.1819277 0.60053162 -389.20251 0 1132100 -389.20251 -389.20251 -0.0010583285 -0.0029078297 -0.00093442355 0.00066726784 -389.20251 0 1132200 -389.20251 -389.20251 0.00021104503 0.00023087511 0.00021561763 0.00018664235 -389.20251 0 1132300 -389.20251 -389.20251 2.2829413e-08 1.8788083e-07 3.3744292e-08 -1.5313688e-07 -389.20251 0 1132382 -389.20251 -389.20251 3.145464e-09 -3.3023766e-08 2.3977561e-08 1.8482597e-08 -389.20251 0 Loop time of 0.853411 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 = -389.191639167 -389.20250737 -389.20250737 Force two-norm initial, final = 0.986268 6.0999e-11 Force max component initial, final = 0.877817 3.9834e-11 Final line search alpha, max atom move = 1 3.9834e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70062 | 0.70062 | 0.70062 | 0.0 | 82.10 Neigh | 0.057016 | 0.057016 | 0.057016 | 0.0 | 6.68 Comm | 0.025353 | 0.025353 | 0.025353 | 0.0 | 2.97 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.09 Other | | 0.06946 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132382 -389.28543 -389.28543 -339.77279 -198.92176 -158.12671 -662.2699 -389.28543 0 1132400 -389.29144 -389.29144 30.972862 43.049064 43.204706 6.6648162 -389.29144 0 1132500 -389.29323 -389.29323 15.560543 50.621268 -16.615651 12.676011 -389.29323 0 1132600 -389.29333 -389.29333 0.087099532 0.20804543 -0.29454165 0.34779481 -389.29333 0 1132700 -389.29333 -389.29333 0.077353823 0.083224779 0.080456174 0.068380516 -389.29333 0 1132800 -389.29333 -389.29333 -0.001108187 -0.0011105713 -0.0011499347 -0.0010640549 -389.29333 0 1132900 -389.29333 -389.29333 8.2795541e-09 4.3704817e-07 -5.6627406e-07 1.5406456e-07 -389.29333 0 1132985 -389.29333 -389.29333 -2.3358366e-08 -4.4244029e-08 1.3683353e-08 -3.9514421e-08 -389.29333 0 Loop time of 0.618959 on 1 procs for 603 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 = -389.285430542 -389.293334718 -389.293334718 Force two-norm initial, final = 0.882141 7.41119e-11 Force max component initial, final = 0.798961 5.33294e-11 Final line search alpha, max atom move = 1 5.33294e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51418 | 0.51418 | 0.51418 | 0.0 | 83.07 Neigh | 0.036662 | 0.036662 | 0.036662 | 0.0 | 5.92 Comm | 0.01806 | 0.01806 | 0.01806 | 0.0 | 2.92 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.09 Other | | 0.04936 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132985 -389.3758 -389.3758 -281.6283 -143.65605 -131.71774 -569.51111 -389.3758 0 1133000 -389.37953 -389.37953 202.81964 278.16669 304.78351 25.508725 -389.37953 0 1133100 -389.38091 -389.38091 -7.6085363 -6.6845901 -5.3560132 -10.785006 -389.38091 0 1133200 -389.38092 -389.38092 0.010295136 -0.19488973 0.34484839 -0.11907325 -389.38092 0 1133300 -389.38092 -389.38092 0.041514502 0.0811203 0.0019877138 0.041435494 -389.38092 0 1133327 -389.38092 -389.38092 -0.13303906 -0.062761042 -0.18675 -0.14960613 -389.38092 0 Loop time of 0.367347 on 1 procs for 342 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375799468 -389.38091668 -389.38091668 Force two-norm initial, final = 0.747772 0.000299423 Force max component initial, final = 0.686591 0.000225025 Final line search alpha, max atom move = 1 0.000225025 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28913 | 0.28913 | 0.28913 | 0.0 | 78.71 Neigh | 0.037963 | 0.037963 | 0.037963 | 0.0 | 10.33 Comm | 0.011445 | 0.011445 | 0.011445 | 0.0 | 3.12 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.09 Other | | 0.0284 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 91 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 : 1133327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133327 -389.45327 -389.45327 -224.45223 -108.15957 -101.2079 -463.98921 -389.45327 0 1133400 -389.45616 -389.45616 -0.56603516 -8.9413506 6.2944497 0.94879548 -389.45616 0 1133500 -389.45623 -389.45623 -1.6580315 -1.8893651 -1.0870346 -1.997695 -389.45623 0 1133600 -389.45623 -389.45623 -0.26511697 -0.59612292 -0.41929627 0.22006829 -389.45623 0 1133700 -389.45623 -389.45623 0.0021915496 0.00056044397 -0.023147301 0.029161506 -389.45623 0 1133800 -389.45623 -389.45623 0.00040140227 0.0024235208 0.0059472353 -0.0071665493 -389.45623 0 1133900 -389.45623 -389.45623 2.7219035e-06 -0.00015548632 0.00013077556 3.287647e-05 -389.45623 0 1134000 -389.45623 -389.45623 5.9075441e-07 3.6547159e-07 7.2375431e-08 1.3344162e-06 -389.45623 0 1134100 -389.45623 -389.45623 2.8196574e-08 3.02392e-08 2.2989506e-08 3.1361016e-08 -389.45623 0 1134200 -389.45623 -389.45623 1.7818703e-09 3.5362585e-09 -3.6603572e-09 5.4697096e-09 -389.45623 0 1134262 -389.45623 -389.45623 -8.7473892e-10 -1.4098214e-09 1.7170428e-11 -1.2315658e-09 -389.45623 0 Loop time of 0.992042 on 1 procs for 935 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 = -389.453267074 -389.45623278 -389.45623278 Force two-norm initial, final = 0.603488 2.89676e-12 Force max component initial, final = 0.559093 1.6979e-12 Final line search alpha, max atom move = 1 1.6979e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83162 | 0.83162 | 0.83162 | 0.0 | 83.83 Neigh | 0.047657 | 0.047657 | 0.047657 | 0.0 | 4.80 Comm | 0.028715 | 0.028715 | 0.028715 | 0.0 | 2.89 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.09 Other | | 0.08296 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134262 -389.51164 -389.51164 -169.51989 -89.190024 -69.29257 -350.07707 -389.51164 0 1134300 -389.51297 -389.51297 -16.895822 -16.152333 -15.958701 -18.576431 -389.51297 0 1134400 -389.51311 -389.51311 2.7913218 -1.5602284 4.893292 5.0409017 -389.51311 0 1134500 -389.51311 -389.51311 -0.036583528 -0.029344761 -0.066883743 -0.01352208 -389.51311 0 1134600 -389.51311 -389.51311 0.023124646 0.013731698 0.098326909 -0.04268467 -389.51311 0 1134700 -389.51311 -389.51311 2.5096409e-05 -0.00010380344 0.0002429497 -6.385704e-05 -389.51311 0 1134800 -389.51311 -389.51311 2.4652952e-06 1.0897686e-06 3.2229095e-06 3.0832075e-06 -389.51311 0 1134900 -389.51311 -389.51311 6.8996763e-09 3.6047536e-09 2.6728035e-08 -9.6337595e-09 -389.51311 0 1134965 -389.51311 -389.51311 -6.4871082e-10 2.4932039e-10 -1.0402119e-09 -1.155241e-09 -389.51311 0 Loop time of 0.71555 on 1 procs for 703 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 = -389.511641 -389.513109598 -389.513109598 Force two-norm initial, final = 0.453986 5.09644e-12 Force max component initial, final = 0.421677 1.39172e-12 Final line search alpha, max atom move = 1 1.39172e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60501 | 0.60501 | 0.60501 | 0.0 | 84.55 Neigh | 0.03052 | 0.03052 | 0.03052 | 0.0 | 4.27 Comm | 0.020674 | 0.020674 | 0.020674 | 0.0 | 2.89 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.09 Other | | 0.05851 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134965 -389.54766 -389.54766 -114.56358 -73.484344 -38.752423 -231.45399 -389.54766 0 1135000 -389.54816 -389.54816 -5.3414995 -6.6515719 -6.8967969 -2.4761296 -389.54816 0 1135100 -389.5482 -389.5482 2.5213741 2.0236432 -0.011642086 5.5521213 -389.5482 0 1135200 -389.5482 -389.5482 0.44158499 0.64326658 0.6050639 0.076424496 -389.5482 0 1135300 -389.5482 -389.5482 0.33880643 0.016193572 0.54672682 0.45349889 -389.5482 0 1135400 -389.5482 -389.5482 -0.44141386 -0.49097615 -0.40628477 -0.42698066 -389.5482 0 1135500 -389.5482 -389.5482 -0.013709011 -0.015775068 -0.0031327683 -0.022219196 -389.5482 0 1135600 -389.5482 -389.5482 -0.00054898711 -0.00051284118 -0.00055535363 -0.00057876652 -389.5482 0 1135700 -389.5482 -389.5482 -0.00016105695 -0.00014851756 -0.00016817915 -0.00016647416 -389.5482 0 1135800 -389.5482 -389.5482 5.1591415e-09 -5.1161624e-09 1.7648583e-09 1.8828729e-08 -389.5482 0 1135900 -389.5482 -389.5482 9.8600219e-09 9.3249834e-09 1.0900705e-08 9.3543775e-09 -389.5482 0 1136000 -389.5482 -389.5482 2.8382275e-08 2.2333253e-08 2.7603747e-08 3.5209824e-08 -389.5482 0 1136100 -389.5482 -389.5482 -3.4091917e-10 -7.4963929e-10 1.3902375e-10 -4.1214197e-10 -389.5482 0 1136104 -389.5482 -389.5482 1.5407247e-09 1.958994e-09 -1.0209389e-09 3.6841188e-09 -389.5482 0 Loop time of 1.16343 on 1 procs for 1139 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 = -389.54765515 -389.548200478 -389.548200478 Force two-norm initial, final = 0.301793 6.09689e-12 Force max component initial, final = 0.278721 4.43686e-12 Final line search alpha, max atom move = 1 4.43686e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0046 | 1.0046 | 1.0046 | 0.0 | 86.34 Neigh | 0.025974 | 0.025974 | 0.025974 | 0.0 | 2.23 Comm | 0.032713 | 0.032713 | 0.032713 | 0.0 | 2.81 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.09 Other | | 0.09889 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1136104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136104 -389.56069 -389.56069 -56.060431 -47.415822 -10.702663 -110.06281 -389.56069 0 1136200 -389.56078 -389.56078 0.12401274 0.21693255 0.22723122 -0.07212554 -389.56078 0 1136300 -389.56078 -389.56078 0.074485871 0.27067952 -0.047793647 0.00057174197 -389.56078 0 1136400 -389.56078 -389.56078 0.021717707 0.017114514 0.012282281 0.035756326 -389.56078 0 1136500 -389.56078 -389.56078 0.0015442572 0.0048596524 -0.0014399532 0.0012130724 -389.56078 0 1136600 -389.56078 -389.56078 7.2034789e-06 1.836851e-05 5.7156843e-06 -2.4737576e-06 -389.56078 0 1136700 -389.56078 -389.56078 -5.1232234e-10 -1.8588816e-08 2.3733749e-08 -6.6819e-09 -389.56078 0 1136720 -389.56078 -389.56078 1.3180013e-09 2.3332767e-09 -9.4557741e-10 2.5663045e-09 -389.56078 0 Loop time of 0.608664 on 1 procs for 616 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 = -389.560688614 -389.560780714 -389.560780714 Force two-norm initial, final = 0.146276 1.1778e-11 Force max component initial, final = 0.132517 3.08999e-12 Final line search alpha, max atom move = 1 3.08999e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52036 | 0.52036 | 0.52036 | 0.0 | 85.49 Neigh | 0.01849 | 0.01849 | 0.01849 | 0.0 | 3.04 Comm | 0.017832 | 0.017832 | 0.017832 | 0.0 | 2.93 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.10 Other | | 0.05126 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1136720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136720 -389.55241 -389.55241 2.4197862 -12.697538 12.819616 7.1372807 -389.55241 0 1136800 -389.55243 -389.55243 -0.0052907516 -0.39560278 0.16080461 0.21892592 -389.55243 0 1136900 -389.55243 -389.55243 -7.433294e-06 -6.159401e-06 7.8652118e-07 -1.6927002e-05 -389.55243 0 1137000 -389.55243 -389.55243 -1.1366935e-05 -1.5205441e-05 -8.2368055e-07 -1.8071683e-05 -389.55243 0 1137100 -389.55243 -389.55243 2.175019e-08 -1.3937458e-07 2.3925101e-07 -3.4625856e-08 -389.55243 0 1137163 -389.55243 -389.55243 1.2136715e-10 7.7483428e-10 1.060736e-09 -1.4714689e-09 -389.55243 0 Loop time of 0.41618 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.552414742 -389.552431439 -389.552431439 Force two-norm initial, final = 0.0281896 4.8454e-12 Force max component initial, final = 0.0154338 1.77153e-12 Final line search alpha, max atom move = 1 1.77153e-12 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36649 | 0.36649 | 0.36649 | 0.0 | 88.06 Neigh | 0.0019767 | 0.0019767 | 0.0019767 | 0.0 | 0.47 Comm | 0.011117 | 0.011117 | 0.011117 | 0.0 | 2.67 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.10 Other | | 0.0361 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1137163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137163 -389.52644 -389.52644 55.865953 24.054429 29.72767 113.81576 -389.52644 0 1137200 -389.52663 -389.52663 11.315986 16.372719 6.3113033 11.263936 -389.52663 0 1137300 -389.52665 -389.52665 -0.59611147 -0.8721562 -0.49896144 -0.41721677 -389.52665 0 1137400 -389.52665 -389.52665 0.0014641602 -0.00011981171 0.0048947436 -0.00038245135 -389.52665 0 1137500 -389.52665 -389.52665 3.4316409e-05 0.000143574 4.0267606e-05 -8.0892379e-05 -389.52665 0 1137600 -389.52665 -389.52665 4.1396844e-12 -3.4890743e-09 6.6136172e-09 -3.1121238e-09 -389.52665 0 1137700 -389.52665 -389.52665 -1.1683698e-08 -1.3362152e-08 -1.3759317e-08 -7.9296258e-09 -389.52665 0 1137800 -389.52665 -389.52665 1.9948441e-08 2.0116888e-08 2.321251e-08 1.6515926e-08 -389.52665 0 1137834 -389.52665 -389.52665 -6.6918367e-10 -2.1834611e-09 9.6189726e-10 -7.8598715e-10 -389.52665 0 Loop time of 0.69764 on 1 procs for 671 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 = -389.526437734 -389.526647697 -389.526647697 Force two-norm initial, final = 0.150991 4.40376e-12 Force max component initial, final = 0.137026 2.62901e-12 Final line search alpha, max atom move = 1 2.62901e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5991 | 0.5991 | 0.5991 | 0.0 | 85.87 Neigh | 0.017732 | 0.017732 | 0.017732 | 0.0 | 2.54 Comm | 0.019459 | 0.019459 | 0.019459 | 0.0 | 2.79 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.10 Other | | 0.06054 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 38 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 : 1137834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137834 -389.48771 -389.48771 100.73837 58.038676 39.085146 205.0913 -389.48771 0 1137900 -389.48826 -389.48826 -0.490798 0.36023484 -1.3523989 -0.48022993 -389.48826 0 1138000 -389.48827 -389.48827 -0.14341708 0.036901087 -0.2502661 -0.21688623 -389.48827 0 1138100 -389.48827 -389.48827 -0.022264403 -0.023636826 -0.022374533 -0.020781851 -389.48827 0 1138200 -389.48827 -389.48827 -0.0014627067 -0.0014958387 -0.0015178469 -0.0013744344 -389.48827 0 1138300 -389.48827 -389.48827 2.7937801e-09 1.4695988e-07 1.8318483e-07 -3.2176336e-07 -389.48827 0 1138400 -389.48827 -389.48827 6.3446292e-08 5.6777908e-08 6.2884457e-08 7.0676512e-08 -389.48827 0 1138409 -389.48827 -389.48827 3.3962115e-08 4.5380308e-08 2.7040584e-08 2.9465454e-08 -389.48827 0 Loop time of 0.572395 on 1 procs for 575 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 = -389.487714738 -389.488270597 -389.488270597 Force two-norm initial, final = 0.268937 7.4007e-11 Force max component initial, final = 0.246936 5.46477e-11 Final line search alpha, max atom move = 1 5.46477e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48595 | 0.48595 | 0.48595 | 0.0 | 84.90 Neigh | 0.021575 | 0.021575 | 0.021575 | 0.0 | 3.77 Comm | 0.016208 | 0.016208 | 0.016208 | 0.0 | 2.83 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.09 Other | | 0.04801 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1138409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138409 -389.44186 -389.44186 135.21121 86.390227 42.377007 276.86639 -389.44186 0 1138500 -389.44279 -389.44279 3.1983018 2.9477709 3.0571716 3.5899628 -389.44279 0 1138600 -389.4428 -389.4428 -0.26756706 0.1831329 -0.46229852 -0.52353558 -389.4428 0 1138700 -389.4428 -389.4428 -0.50030082 -0.13636933 -0.51159063 -0.85294249 -389.4428 0 1138789 -389.4428 -389.4428 0.023569187 0.031894838 0.03729542 0.0015173022 -389.4428 0 Loop time of 0.412882 on 1 procs for 380 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 = -389.441862243 -389.442799394 -389.442799394 Force two-norm initial, final = 0.361793 8.27162e-05 Force max component initial, final = 0.333405 4.49265e-05 Final line search alpha, max atom move = 1 4.49265e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33347 | 0.33347 | 0.33347 | 0.0 | 80.77 Neigh | 0.03363 | 0.03363 | 0.03363 | 0.0 | 8.15 Comm | 0.012428 | 0.012428 | 0.012428 | 0.0 | 3.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.09 Other | | 0.03294 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1138789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138789 -389.39447 -389.39447 158.66336 107.36487 41.739228 326.88598 -389.39447 0 1138800 -389.39528 -389.39528 -44.694686 -74.418682 -126.3789 66.713527 -389.39528 0 1138900 -389.39571 -389.39571 -0.23200022 0.31381946 -0.2356796 -0.77414051 -389.39571 0 1139000 -389.39571 -389.39571 -0.52436542 0.20936144 -1.0045915 -0.7778662 -389.39571 0 1139100 -389.39571 -389.39571 0.11262905 0.23262932 -0.12972443 0.23498227 -389.39571 0 1139200 -389.39571 -389.39571 0.1354664 0.17635065 0.13495976 0.095088794 -389.39571 0 1139300 -389.39571 -389.39571 0.12627336 0.11656313 0.22382713 0.038429808 -389.39571 0 1139366 -389.39571 -389.39571 0.013174927 0.02804486 0.0063459744 0.0051339457 -389.39571 0 Loop time of 0.588214 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394465869 -389.395712448 -389.395712448 Force two-norm initial, final = 0.426202 4.12622e-05 Force max component initial, final = 0.393721 3.37861e-05 Final line search alpha, max atom move = 1 3.37861e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50444 | 0.50444 | 0.50444 | 0.0 | 85.76 Neigh | 0.015243 | 0.015243 | 0.015243 | 0.0 | 2.59 Comm | 0.016699 | 0.016699 | 0.016699 | 0.0 | 2.84 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.09 Other | | 0.05116 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1139366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139366 -389.35047 -389.35047 170.62236 118.85212 39.000967 354.014 -389.35047 0 1139400 -389.35174 -389.35174 -8.7961712 -13.657391 -9.4608561 -3.2702666 -389.35174 0 1139500 -389.35186 -389.35186 -0.35016499 -4.51594 3.2660552 0.19938981 -389.35186 0 1139600 -389.35187 -389.35187 -0.008639291 0.12523812 0.39446574 -0.54562173 -389.35187 0 1139700 -389.35187 -389.35187 0.003447832 0.0029148006 0.0038910602 0.0035376352 -389.35187 0 1139800 -389.35187 -389.35187 1.5412592e-05 1.7464749e-05 1.6437738e-05 1.2335288e-05 -389.35187 0 1139900 -389.35187 -389.35187 6.8292527e-09 -9.7314788e-09 2.0772612e-08 9.4466253e-09 -389.35187 0 1140000 -389.35187 -389.35187 5.0336413e-09 -8.1205128e-10 1.2360248e-08 3.5527274e-09 -389.35187 0 1140088 -389.35187 -389.35187 -3.4543357e-09 -3.0269295e-09 -2.4575867e-09 -4.8784909e-09 -389.35187 0 Loop time of 0.721277 on 1 procs for 722 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 = -389.350470632 -389.351865373 -389.351865373 Force two-norm initial, final = 0.460205 8.18584e-12 Force max component initial, final = 0.426505 5.87664e-12 Final line search alpha, max atom move = 1 5.87664e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61223 | 0.61223 | 0.61223 | 0.0 | 84.88 Neigh | 0.028207 | 0.028207 | 0.028207 | 0.0 | 3.91 Comm | 0.020485 | 0.020485 | 0.020485 | 0.0 | 2.84 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.09 Other | | 0.05958 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1140088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140088 -389.31365 -389.31365 169.52768 117.47458 35.29683 355.81162 -389.31365 0 1140100 -389.31451 -389.31451 -3.1289483 -0.52229693 -2.1039218 -6.7606263 -389.31451 0 1140200 -389.31497 -389.31497 14.204132 9.7590911 24.74219 8.1111135 -389.31497 0 1140300 -389.31497 -389.31497 0.73654789 0.56019001 0.31196266 1.337491 -389.31497 0 1140400 -389.31497 -389.31497 0.99899071 0.84839123 1.8246845 0.32389638 -389.31497 0 1140500 -389.31497 -389.31497 -1.0676519 -1.0454201 -1.3420605 -0.81547509 -389.31497 0 1140600 -389.31497 -389.31497 0.31123537 0.946569 0.62053553 -0.63339842 -389.31497 0 1140700 -389.31497 -389.31497 -0.059940475 -0.1651139 -0.10268128 0.087973761 -389.31497 0 1140800 -389.31497 -389.31497 -0.056933209 -0.0025187823 0.027749621 -0.19603046 -389.31497 0 1140835 -389.31497 -389.31497 -0.0039283876 -0.0019763162 -0.0022274498 -0.0075813969 -389.31497 0 Loop time of 0.759825 on 1 procs for 747 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 = -389.31365177 -389.314972823 -389.314972823 Force two-norm initial, final = 0.459892 2.25439e-05 Force max component initial, final = 0.428795 9.13519e-06 Final line search alpha, max atom move = 1 9.13519e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64381 | 0.64381 | 0.64381 | 0.0 | 84.73 Neigh | 0.02873 | 0.02873 | 0.02873 | 0.0 | 3.78 Comm | 0.022543 | 0.022543 | 0.022543 | 0.0 | 2.97 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.03 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.10 Other | | 0.06379 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 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 : 1140835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140835 -389.28627 -389.28627 154.04513 100.04126 30.992491 331.10164 -389.28627 0 1140900 -389.28722 -389.28722 -5.979076 -19.91676 11.714631 -9.7350993 -389.28722 0 1141000 -389.2873 -389.2873 -0.43675902 0.19010497 -1.6751128 0.17473079 -389.2873 0 1141100 -389.2873 -389.2873 0.19593065 0.0063600777 0.61146374 -0.030031862 -389.2873 0 1141200 -389.2873 -389.2873 -0.15296293 -0.1694723 -0.08751065 -0.20190584 -389.2873 0 1141300 -389.2873 -389.2873 -0.0014393655 0.00057009453 -0.0013290169 -0.0035591742 -389.2873 0 1141399 -389.2873 -389.2873 2.4895721e-06 -0.00039139094 4.9505958e-05 0.0003493537 -389.2873 0 Loop time of 0.549947 on 1 procs for 564 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 = -389.286265636 -389.287300497 -389.287300497 Force two-norm initial, final = 0.423055 1.77982e-06 Force max component initial, final = 0.399136 4.71913e-07 Final line search alpha, max atom move = 1 4.71913e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46389 | 0.46389 | 0.46389 | 0.0 | 84.35 Neigh | 0.024036 | 0.024036 | 0.024036 | 0.0 | 4.37 Comm | 0.01579 | 0.01579 | 0.01579 | 0.0 | 2.87 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.09 Other | | 0.04563 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1141399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141399 -389.26909 -389.26909 126.98943 68.298359 27.410694 285.25925 -389.26909 0 1141400 -389.26913 -389.26913 -71.396982 -104.47547 -131.56527 21.849794 -389.26913 0 1141500 -389.26974 -389.26974 0.3129668 0.17500859 0.89573064 -0.13183883 -389.26974 0 1141600 -389.26975 -389.26975 -0.0061273448 -0.028178647 -0.053051977 0.06284859 -389.26975 0 1141700 -389.26975 -389.26975 -0.0070686455 -0.027092466 0.030172697 -0.024286167 -389.26975 0 1141800 -389.26975 -389.26975 0.00012119696 0.00035170254 -0.00038951875 0.00040140709 -389.26975 0 1141900 -389.26975 -389.26975 3.3229041e-08 -5.6293001e-08 -2.3885542e-10 1.5621898e-07 -389.26975 0 1142000 -389.26975 -389.26975 2.3832751e-09 2.0549776e-09 5.6144983e-09 -5.1965082e-10 -389.26975 0 1142037 -389.26975 -389.26975 -1.2042441e-08 -1.7034256e-08 -1.0133759e-08 -8.9593092e-09 -389.26975 0 Loop time of 0.63764 on 1 procs for 638 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 = -389.269093328 -389.269746873 -389.269746873 Force two-norm initial, final = 0.357746 2.67643e-11 Force max component initial, final = 0.343969 2.05442e-11 Final line search alpha, max atom move = 1 2.05442e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5376 | 0.5376 | 0.5376 | 0.0 | 84.31 Neigh | 0.028417 | 0.028417 | 0.028417 | 0.0 | 4.46 Comm | 0.01826 | 0.01826 | 0.01826 | 0.0 | 2.86 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.09 Other | | 0.05263 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142037 -389.26198 -389.26198 93.904939 29.062545 26.544553 226.10772 -389.26198 0 1142100 -389.26228 -389.26228 3.837857 10.582371 -4.8252705 5.7564707 -389.26228 0 1142200 -389.26231 -389.26231 0.06316987 0.09066286 -0.028378815 0.12722556 -389.26231 0 1142300 -389.26231 -389.26231 0.031721839 0.22098695 -0.078807568 -0.047013866 -389.26231 0 1142400 -389.26231 -389.26231 -0.0022099049 -0.055454653 0.055005727 -0.0061807889 -389.26231 0 1142500 -389.26231 -389.26231 0.00019522742 9.0174212e-05 0.00015156927 0.00034393877 -389.26231 0 1142577 -389.26231 -389.26231 2.0062815e-07 1.2135146e-06 7.4369496e-07 -1.3553251e-06 -389.26231 0 Loop time of 0.541478 on 1 procs for 540 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 = -389.261980928 -389.262305446 -389.262305446 Force two-norm initial, final = 0.278014 8.32933e-09 Force max component initial, final = 0.272705 1.63445e-09 Final line search alpha, max atom move = 1 1.63445e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46614 | 0.46614 | 0.46614 | 0.0 | 86.09 Neigh | 0.011736 | 0.011736 | 0.011736 | 0.0 | 2.17 Comm | 0.015077 | 0.015077 | 0.015077 | 0.0 | 2.78 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.10 Other | | 0.0479 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1142577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142577 -389.26432 -389.26432 57.924255 -13.024801 27.381683 159.41588 -389.26432 0 1142600 -389.26442 -389.26442 36.446853 32.959961 27.152583 49.228014 -389.26442 0 1142700 -389.26446 -389.26446 0.027687143 -0.34824069 0.065615015 0.36568711 -389.26446 0 1142800 -389.26446 -389.26446 0.0034852834 0.0015882421 0.0094263653 -0.00055875709 -389.26446 0 1142900 -389.26446 -389.26446 0.035272325 0.087225033 0.032845397 -0.014253455 -389.26446 0 1143000 -389.26446 -389.26446 -0.0007819064 -0.0069120396 0.0038324322 0.0007338882 -389.26446 0 1143100 -389.26446 -389.26446 -1.8175588e-05 -7.6456348e-05 -2.4193695e-05 4.612328e-05 -389.26446 0 1143200 -389.26446 -389.26446 -2.6616984e-06 -2.4912301e-06 -2.9224047e-06 -2.5714605e-06 -389.26446 0 1143300 -389.26446 -389.26446 -3.2457581e-08 -3.7227327e-08 -3.005959e-08 -3.0085827e-08 -389.26446 0 1143343 -389.26446 -389.26446 7.8496605e-08 6.9846705e-08 4.6356962e-08 1.1928615e-07 -389.26446 0 Loop time of 0.731111 on 1 procs for 766 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 = -389.264319882 -389.264460502 -389.264460502 Force two-norm initial, final = 0.197337 1.76685e-10 Force max component initial, final = 0.192301 1.43879e-10 Final line search alpha, max atom move = 1 1.43879e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63086 | 0.63086 | 0.63086 | 0.0 | 86.29 Neigh | 0.017026 | 0.017026 | 0.017026 | 0.0 | 2.33 Comm | 0.020547 | 0.020547 | 0.020547 | 0.0 | 2.81 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.09 Other | | 0.06186 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1143343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143343 -389.27523 -389.27523 22.968067 -51.838503 29.341072 91.401633 -389.27523 0 1143400 -389.27535 -389.27535 2.2214412 3.9841667 1.1722147 1.5079423 -389.27535 0 1143500 -389.27535 -389.27535 1.1240823 0.044615191 1.9879617 1.3396699 -389.27535 0 1143600 -389.27535 -389.27535 0.43028943 -0.050575987 0.63546269 0.70598159 -389.27535 0 1143700 -389.27535 -389.27535 -1.0334792 -2.5143727 -1.4496028 0.86353794 -389.27535 0 1143800 -389.27535 -389.27535 -0.00036466204 0.00080138413 -0.0029346463 0.001039276 -389.27535 0 1143900 -389.27535 -389.27535 0.00024080108 0.00051356637 0.0004149191 -0.00020608224 -389.27535 0 1144000 -389.27535 -389.27535 -0.00017239884 -0.00051402624 -0.00083048765 0.00082731737 -389.27535 0 1144100 -389.27535 -389.27535 -3.8404464e-07 -1.3514812e-05 -8.3854028e-06 2.0748081e-05 -389.27535 0 1144200 -389.27535 -389.27535 9.2072212e-10 8.2528777e-10 8.3658105e-10 1.1002975e-09 -389.27535 0 1144300 -389.27535 -389.27535 -1.2205489e-08 -1.5490062e-08 -1.1114301e-08 -1.0012103e-08 -389.27535 0 1144304 -389.27535 -389.27535 1.8842534e-10 -1.0475538e-08 3.9733613e-09 7.0674528e-09 -389.27535 0 Loop time of 0.929825 on 1 procs for 961 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 = -389.27522654 -389.275348853 -389.275348853 Force two-norm initial, final = 0.137186 1.6226e-11 Force max component initial, final = 0.110267 1.26395e-11 Final line search alpha, max atom move = 1 1.26395e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81729 | 0.81729 | 0.81729 | 0.0 | 87.90 Neigh | 0.0041354 | 0.0041354 | 0.0041354 | 0.0 | 0.44 Comm | 0.025302 | 0.025302 | 0.025302 | 0.0 | 2.72 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.10 Other | | 0.08197 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1144304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144304 -389.29347 -389.29347 -7.685165 -82.418436 31.73461 27.628331 -389.29347 0 1144400 -389.29369 -389.29369 0.00044689201 -0.0013383357 -0.0072359998 0.0099150115 -389.29369 0 1144500 -389.29369 -389.29369 2.6611758e-05 0.0049357422 0.00079064883 -0.0056465558 -389.29369 0 1144600 -389.29369 -389.29369 1.1915504e-05 -0.00010168641 -0.00015971631 0.00029714923 -389.29369 0 1144700 -389.29369 -389.29369 4.6674743e-07 1.1350476e-05 -2.3285403e-05 1.333517e-05 -389.29369 0 1144800 -389.29369 -389.29369 -8.3349449e-08 -8.057958e-08 -7.7171757e-08 -9.229701e-08 -389.29369 0 1144823 -389.29369 -389.29369 1.1726839e-07 1.2140468e-07 1.5760389e-07 7.2796599e-08 -389.29369 0 Loop time of 0.481898 on 1 procs for 519 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293467946 -389.293685336 -389.293685336 Force two-norm initial, final = 0.123501 2.55973e-10 Force max component initial, final = 0.0994319 1.90116e-10 Final line search alpha, max atom move = 1 1.90116e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42044 | 0.42044 | 0.42044 | 0.0 | 87.25 Neigh | 0.0054297 | 0.0054297 | 0.0054297 | 0.0 | 1.13 Comm | 0.013436 | 0.013436 | 0.013436 | 0.0 | 2.79 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.09 Other | | 0.04206 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 1144823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144823 -389.31726 -389.31726 -32.413105 -102.74784 33.339523 -27.831 -389.31726 0 1144900 -389.31759 -389.31759 -0.36315987 0.63670951 -2.4378823 0.71169321 -389.31759 0 1145000 -389.3176 -389.3176 -0.051112349 0.43250174 -0.2352148 -0.35062399 -389.3176 0 1145100 -389.3176 -389.3176 0.054331538 -0.35662168 0.13257317 0.38704313 -389.3176 0 1145200 -389.3176 -389.3176 0.036156502 0.040713569 0.028363518 0.03939242 -389.3176 0 1145300 -389.3176 -389.3176 5.2061112e-06 -5.762822e-05 1.3776769e-05 5.9469785e-05 -389.3176 0 1145400 -389.3176 -389.3176 4.5856116e-08 -6.0457415e-07 -2.7264759e-06 3.4686184e-06 -389.3176 0 1145500 -389.3176 -389.3176 -5.7680598e-09 -1.7038096e-08 -1.8512531e-08 1.8246448e-08 -389.3176 0 1145536 -389.3176 -389.3176 1.4388151e-09 -2.4599826e-10 2.83083e-09 1.7316134e-09 -389.3176 0 Loop time of 0.687416 on 1 procs for 713 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 = -389.317256153 -389.317595611 -389.317595611 Force two-norm initial, final = 0.148281 4.81501e-12 Force max component initial, final = 0.123954 3.41444e-12 Final line search alpha, max atom move = 1 3.41444e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60377 | 0.60377 | 0.60377 | 0.0 | 87.83 Neigh | 0.003473 | 0.003473 | 0.003473 | 0.0 | 0.51 Comm | 0.019126 | 0.019126 | 0.019126 | 0.0 | 2.78 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.11 Other | | 0.06016 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1145536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145536 -389.34405 -389.34405 -49.863991 -111.88571 33.685708 -71.391976 -389.34405 0 1145600 -389.34446 -389.34446 0.89168939 0.14337864 1.172393 1.3592966 -389.34446 0 1145700 -389.34446 -389.34446 -0.0089702912 -0.033350152 -0.0055647131 0.012003991 -389.34446 0 1145800 -389.34446 -389.34446 -0.0028113345 0.0021863987 -0.0091255686 -0.0014948337 -389.34446 0 1145900 -389.34446 -389.34446 1.9309893e-06 -2.6014356e-05 3.0506224e-05 1.3010998e-06 -389.34446 0 1146000 -389.34446 -389.34446 2.1784818e-08 -8.6284061e-10 4.0333086e-08 2.5884207e-08 -389.34446 0 1146066 -389.34446 -389.34446 -2.2937288e-09 -1.7620591e-09 -2.4262186e-09 -2.6929087e-09 -389.34446 0 Loop time of 0.504177 on 1 procs for 530 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 = -389.344050511 -389.344461325 -389.344461325 Force two-norm initial, final = 0.177567 6.21635e-12 Force max component initial, final = 0.134967 3.24836e-12 Final line search alpha, max atom move = 1 3.24836e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43488 | 0.43488 | 0.43488 | 0.0 | 86.26 Neigh | 0.01142 | 0.01142 | 0.01142 | 0.0 | 2.27 Comm | 0.014167 | 0.014167 | 0.014167 | 0.0 | 2.81 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.10 Other | | 0.04311 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1146066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146066 -389.37054 -389.37054 -57.36449 -107.5993 33.009598 -97.50377 -389.37054 0 1146100 -389.37091 -389.37091 -18.598969 -23.962555 -11.491162 -20.34319 -389.37091 0 1146200 -389.37092 -389.37092 1.4700866 1.3624889 1.9966944 1.0510764 -389.37092 0 1146300 -389.37092 -389.37092 0.93257451 0.40735914 1.7275393 0.66282505 -389.37092 0 1146400 -389.37092 -389.37092 0.42387668 0.55954637 0.83127688 -0.11919323 -389.37092 0 1146500 -389.37092 -389.37092 0.079921736 -0.40830979 0.77982435 -0.13174935 -389.37092 0 1146600 -389.37092 -389.37092 0.048180377 0.16849204 -0.088351093 0.064400185 -389.37092 0 1146700 -389.37092 -389.37092 0.00093160835 -0.0031990469 0.0075229076 -0.0015290357 -389.37092 0 1146800 -389.37092 -389.37092 -1.180191e-05 -1.7511295e-06 -2.3032682e-06 -3.1351331e-05 -389.37092 0 1146900 -389.37092 -389.37092 -2.2018495e-09 -1.233204e-08 1.5695365e-09 4.1569552e-09 -389.37092 0 1146947 -389.37092 -389.37092 3.2108823e-09 1.3317097e-09 7.70487e-09 5.9606715e-10 -389.37092 0 Loop time of 0.810413 on 1 procs for 881 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 = -389.370538462 -389.370923589 -389.370923589 Force two-norm initial, final = 0.189505 1.36349e-11 Force max component initial, final = 0.129784 9.29127e-12 Final line search alpha, max atom move = 1 9.29127e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70943 | 0.70943 | 0.70943 | 0.0 | 87.54 Neigh | 0.0079527 | 0.0079527 | 0.0079527 | 0.0 | 0.98 Comm | 0.022099 | 0.022099 | 0.022099 | 0.0 | 2.73 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.10 Other | | 0.06995 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1146947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146947 -389.39282 -389.39282 -54.330885 -91.263309 32.434088 -104.16343 -389.39282 0 1147000 -389.39308 -389.39308 -9.0450707 -16.167054 -2.8296096 -8.1385484 -389.39308 0 1147100 -389.39309 -389.39309 0.16673942 -0.00087045963 0.081664182 0.41942455 -389.39309 0 1147200 -389.39309 -389.39309 0.086612064 0.059141235 0.05397393 0.14672103 -389.39309 0 1147300 -389.39309 -389.39309 0.0017513141 0.0086611123 0.0035919059 -0.0069990758 -389.39309 0 1147400 -389.39309 -389.39309 3.4522582e-06 6.7432106e-05 -2.6294174e-05 -3.0781157e-05 -389.39309 0 1147447 -389.39309 -389.39309 -1.0045979e-05 1.6035551e-06 0.00011440527 -0.00014614676 -389.39309 0 Loop time of 0.497845 on 1 procs for 500 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 = -389.392823768 -389.393094013 -389.393094013 Force two-norm initial, final = 0.178098 2.58866e-07 Force max component initial, final = 0.125626 1.76262e-07 Final line search alpha, max atom move = 1 1.76262e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42616 | 0.42616 | 0.42616 | 0.0 | 85.60 Neigh | 0.013386 | 0.013386 | 0.013386 | 0.0 | 2.69 Comm | 0.014086 | 0.014086 | 0.014086 | 0.0 | 2.83 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.10 Other | | 0.04364 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1147447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147447 -389.40677 -389.40677 -40.688635 -66.057835 35.146333 -91.154403 -389.40677 0 1147500 -389.40689 -389.40689 11.257651 17.394419 12.049405 4.3291299 -389.40689 0 1147600 -389.40689 -389.40689 -0.17855756 -0.25043935 -0.14853799 -0.13669532 -389.40689 0 1147700 -389.40689 -389.40689 -0.15180776 -0.24046439 -0.14280263 -0.072156254 -389.40689 0 1147800 -389.40689 -389.40689 0.039556524 -0.057872972 0.013370238 0.16317231 -389.40689 0 1147900 -389.40689 -389.40689 1.8576142e-05 -0.00019914824 0.00071521555 -0.00046033889 -389.40689 0 1148000 -389.40689 -389.40689 3.0222123e-07 2.5066972e-07 2.9665466e-07 3.5933932e-07 -389.40689 0 1148100 -389.40689 -389.40689 7.9761958e-10 4.2087394e-08 -5.0791243e-08 1.1096707e-08 -389.40689 0 1148163 -389.40689 -389.40689 -5.1864215e-09 -1.347888e-08 9.1608169e-10 -2.9964662e-09 -389.40689 0 Loop time of 0.691446 on 1 procs for 716 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 = -389.406773458 -389.406894029 -389.406894029 Force two-norm initial, final = 0.144941 1.83266e-11 Force max component initial, final = 0.109925 1.62544e-11 Final line search alpha, max atom move = 1 1.62544e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60166 | 0.60166 | 0.60166 | 0.0 | 87.01 Neigh | 0.0080287 | 0.0080287 | 0.0080287 | 0.0 | 1.16 Comm | 0.019313 | 0.019313 | 0.019313 | 0.0 | 2.79 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.10 Other | | 0.06164 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1148163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148163 -389.4085 -389.4085 -17.664013 -37.713401 43.210214 -58.488853 -389.4085 0 1148200 -389.40852 -389.40852 -0.20876027 0.1075678 -0.51130147 -0.22254716 -389.40852 0 1148300 -389.40852 -389.40852 0.025936984 -0.005382662 -0.10189039 0.18508401 -389.40852 0 1148400 -389.40852 -389.40852 0.011537274 0.011578554 0.012223743 0.010809525 -389.40852 0 1148500 -389.40852 -389.40852 3.1788102e-05 1.7017614e-05 2.408362e-05 5.426307e-05 -389.40852 0 1148600 -389.40852 -389.40852 6.338349e-09 4.1426753e-10 6.1653953e-09 1.2435384e-08 -389.40852 0 1148637 -389.40852 -389.40852 -4.3147007e-08 -6.1511171e-08 -4.4665514e-08 -2.3264337e-08 -389.40852 0 Loop time of 0.433172 on 1 procs for 474 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408495618 -389.40851767 -389.40851767 Force two-norm initial, final = 0.0990013 1.0059e-10 Force max component initial, final = 0.0705281 7.41733e-11 Final line search alpha, max atom move = 1 7.41733e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37483 | 0.37483 | 0.37483 | 0.0 | 86.53 Neigh | 0.0075042 | 0.0075042 | 0.0075042 | 0.0 | 1.73 Comm | 0.012239 | 0.012239 | 0.012239 | 0.0 | 2.83 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.10 Other | | 0.03808 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1148637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148637 -389.39491 -389.39491 11.529755 -13.97172 56.443444 -7.8824583 -389.39491 0 1148700 -389.39499 -389.39499 0.040592635 0.16308322 -0.10973921 0.068433904 -389.39499 0 1148800 -389.39499 -389.39499 -0.0016912661 -0.035788308 0.021292562 0.0094219473 -389.39499 0 1148900 -389.39499 -389.39499 -8.1023335e-05 0.002487295 -0.00035189746 -0.0023784676 -389.39499 0 1149000 -389.39499 -389.39499 3.6422657e-06 8.194106e-06 -3.3739641e-06 6.1066551e-06 -389.39499 0 1149100 -389.39499 -389.39499 -3.7965767e-07 -3.4757091e-07 -4.580748e-07 -3.3332728e-07 -389.39499 0 1149200 -389.39499 -389.39499 -2.5859074e-09 -2.1807048e-09 -3.3912477e-10 -5.2378928e-09 -389.39499 0 1149236 -389.39499 -389.39499 -5.6142207e-09 -1.9600616e-08 9.0400713e-10 1.8539471e-09 -389.39499 0 Loop time of 0.536166 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 = -389.394910494 -389.394990228 -389.394990228 Force two-norm initial, final = 0.0779976 2.74057e-11 Force max component initial, final = 0.0680595 2.36361e-11 Final line search alpha, max atom move = 1 2.36361e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47043 | 0.47043 | 0.47043 | 0.0 | 87.74 Neigh | 0.0040791 | 0.0040791 | 0.0040791 | 0.0 | 0.76 Comm | 0.015018 | 0.015018 | 0.015018 | 0.0 | 2.80 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.10 Other | | 0.04599 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149236 -389.36434 -389.36434 45.325028 3.0622951 73.774464 59.138325 -389.36434 0 1149300 -389.36475 -389.36475 0.8428633 2.7370586 0.17708055 -0.38554921 -389.36475 0 1149400 -389.36475 -389.36475 -0.010333107 -0.0019401624 -0.0020697924 -0.026989367 -389.36475 0 1149500 -389.36475 -389.36475 0.00080166972 -0.021450809 -0.0037410626 0.027596881 -389.36475 0 1149599 -389.36475 -389.36475 9.6791735e-05 9.5354432e-05 9.919859e-05 9.5822183e-05 -389.36475 0 Loop time of 0.349028 on 1 procs for 363 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 = -389.364343121 -389.364749669 -389.364749669 Force two-norm initial, final = 0.133106 2.08654e-07 Force max component initial, final = 0.0889594 1.19615e-07 Final line search alpha, max atom move = 1 1.19615e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30264 | 0.30264 | 0.30264 | 0.0 | 86.71 Neigh | 0.0058877 | 0.0058877 | 0.0058877 | 0.0 | 1.69 Comm | 0.010021 | 0.010021 | 0.010021 | 0.0 | 2.87 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.10 Other | | 0.03009 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 1149599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149599 -389.31708 -389.31708 87.201857 23.625672 93.857243 144.12266 -389.31708 0 1149600 -389.3171 -389.3171 -52.322935 -90.584245 -48.04444 -18.34012 -389.3171 0 1149700 -389.31821 -389.31821 -0.30428583 -2.5757466 -0.32790445 1.9907935 -389.31821 0 1149800 -389.31822 -389.31822 0.087286188 0.026345122 0.13395485 0.10155859 -389.31822 0 1149900 -389.31822 -389.31822 0.034662461 0.026414561 0.13872628 -0.061153458 -389.31822 0 1150000 -389.31822 -389.31822 0.00029317288 0.00058593885 4.4546395e-05 0.00024903341 -389.31822 0 1150100 -389.31822 -389.31822 1.1434141e-06 1.4526913e-06 9.2303544e-07 1.0545154e-06 -389.31822 0 1150200 -389.31822 -389.31822 -8.0549988e-09 -6.5775444e-09 -8.866554e-09 -8.7208981e-09 -389.31822 0 1150300 -389.31822 -389.31822 2.3926761e-08 2.5621012e-08 2.641429e-08 1.9744981e-08 -389.31822 0 1150342 -389.31822 -389.31822 1.7538149e-09 2.9452299e-09 -1.4824574e-10 2.4644604e-09 -389.31822 0 Loop time of 0.702831 on 1 procs for 743 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 = -389.317080626 -389.318215871 -389.318215871 Force two-norm initial, final = 0.235159 5.01942e-12 Force max component initial, final = 0.173803 3.55282e-12 Final line search alpha, max atom move = 1 3.55282e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60829 | 0.60829 | 0.60829 | 0.0 | 86.55 Neigh | 0.012126 | 0.012126 | 0.012126 | 0.0 | 1.73 Comm | 0.019767 | 0.019767 | 0.019767 | 0.0 | 2.81 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.10 Other | | 0.0618 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150342 -389.25583 -389.25583 139.53947 60.116989 114.60316 243.89827 -389.25583 0 1150400 -389.25815 -389.25815 -13.614518 23.626171 -26.014844 -38.454881 -389.25815 0 1150500 -389.25823 -389.25823 3.2896246 5.833516 3.3941077 0.64125013 -389.25823 0 1150600 -389.25823 -389.25823 1.3547649 -0.084759192 1.2989412 2.8501126 -389.25823 0 1150700 -389.25823 -389.25823 -0.34989724 -0.56902262 -0.24466236 -0.23600674 -389.25823 0 1150800 -389.25823 -389.25823 -0.076593853 -0.07342267 -0.080405285 -0.075953603 -389.25823 0 1150900 -389.25823 -389.25823 0.014926288 0.0069869665 -0.042988179 0.080780077 -389.25823 0 1151000 -389.25823 -389.25823 -0.015063245 0.041485598 -0.0051702303 -0.081505103 -389.25823 0 1151100 -389.25823 -389.25823 -0.002643663 -0.0062075953 -0.0050832035 0.0033598097 -389.25823 0 1151131 -389.25823 -389.25823 -0.017932354 -0.01755588 -0.017272521 -0.018968662 -389.25823 0 Loop time of 0.768401 on 1 procs for 789 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 = -389.255831049 -389.258234146 -389.258234146 Force two-norm initial, final = 0.363737 3.75755e-05 Force max component initial, final = 0.294179 2.2879e-05 Final line search alpha, max atom move = 1 2.2879e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63906 | 0.63906 | 0.63906 | 0.0 | 83.17 Neigh | 0.042643 | 0.042643 | 0.042643 | 0.0 | 5.55 Comm | 0.022849 | 0.022849 | 0.022849 | 0.0 | 2.97 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.10 Other | | 0.0629 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151131 -389.18612 -389.18612 198.23082 111.36974 133.12525 350.19746 -389.18612 0 1151200 -389.19026 -389.19026 3.3425252 -9.6682432 14.821823 4.8739962 -389.19026 0 1151300 -389.19038 -389.19038 0.48920099 0.93402235 0.50570108 0.027879537 -389.19038 0 1151400 -389.19038 -389.19038 0.49310565 0.43403569 -0.64987706 1.6951583 -389.19038 0 1151500 -389.19038 -389.19038 0.41275102 0.2245612 0.52030675 0.4933851 -389.19038 0 1151600 -389.19038 -389.19038 -0.018759582 -0.011612976 0.32896085 -0.37362662 -389.19038 0 1151700 -389.19038 -389.19038 0.090086604 0.088287442 0.085687633 0.096284736 -389.19038 0 1151800 -389.19038 -389.19038 -0.030585592 -0.02133855 -0.097961145 0.027542919 -389.19038 0 1151900 -389.19038 -389.19038 -0.018130049 -0.01216769 -0.018334371 -0.023888085 -389.19038 0 1152000 -389.19038 -389.19038 2.4846542e-05 -0.0012335438 0.00094794749 0.00036013594 -389.19038 0 1152081 -389.19038 -389.19038 -3.4976749e-06 4.0344781e-05 -8.5686439e-05 3.4848634e-05 -389.19038 0 Loop time of 0.909464 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 = -389.186120601 -389.190383342 -389.190383342 Force two-norm initial, final = 0.505705 1.26148e-07 Force max component initial, final = 0.42252 1.03415e-07 Final line search alpha, max atom move = 1 1.03415e-07 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7758 | 0.7758 | 0.7758 | 0.0 | 85.30 Neigh | 0.028798 | 0.028798 | 0.028798 | 0.0 | 3.17 Comm | 0.026028 | 0.026028 | 0.026028 | 0.0 | 2.86 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.10 Other | | 0.07775 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 67 Dangerous builds = 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 : 1152081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152081 -389.11605 -389.11605 257.06755 172.89446 146.06693 452.24127 -389.11605 0 1152100 -389.12152 -389.12152 -56.10193 -20.534929 -83.52686 -64.244002 -389.12152 0 1152200 -389.12256 -389.12256 -10.10946 -3.5878028 -4.0095688 -22.731008 -389.12256 0 1152300 -389.12261 -389.12261 -2.1086235 -1.4902058 -1.0256002 -3.8100644 -389.12261 0 1152400 -389.12261 -389.12261 -2.7667998 -1.9966652 -5.323193 -0.98054127 -389.12261 0 1152500 -389.12262 -389.12262 0.068465404 -0.00043608149 0.28710989 -0.081277601 -389.12262 0 1152600 -389.12262 -389.12262 -0.0018439144 -0.16326125 -0.024310945 0.18204045 -389.12262 0 1152700 -389.12262 -389.12262 0.00039881843 0.00051430553 0.0003433227 0.00033882705 -389.12262 0 1152800 -389.12262 -389.12262 2.3563717e-08 -1.027344e-07 -5.4363065e-09 1.7886185e-07 -389.12262 0 1152900 -389.12262 -389.12262 -5.8191007e-09 -2.5769223e-08 4.3270771e-09 3.9848441e-09 -389.12262 0 1152962 -389.12262 -389.12262 -5.2795322e-09 -4.8032871e-09 -4.7290981e-09 -6.3062115e-09 -389.12262 0 Loop time of 0.866309 on 1 procs for 881 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.116048467 -389.122616323 -389.122616323 Force two-norm initial, final = 0.646129 1.25244e-11 Force max component initial, final = 0.545884 7.61189e-12 Final line search alpha, max atom move = 1 7.61189e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71658 | 0.71658 | 0.71658 | 0.0 | 82.72 Neigh | 0.05189 | 0.05189 | 0.05189 | 0.0 | 5.99 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 3.01 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.09 Other | | 0.07077 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 127 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152962 -389.05507 -389.05507 308.18905 237.98934 150.0488 536.529 -389.05507 0 1153000 -389.06286 -389.06286 -13.2039 -4.2874262 -21.376543 -13.947731 -389.06286 0 1153100 -389.06388 -389.06388 0.67296865 3.5887756 -2.0782804 0.50841068 -389.06388 0 1153200 -389.06389 -389.06389 0.5284676 0.94094591 -0.21865455 0.86311144 -389.06389 0 1153300 -389.06389 -389.06389 0.4927916 0.18688805 0.65653365 0.63495311 -389.06389 0 1153400 -389.06389 -389.06389 -0.43593274 -0.52084995 -0.37003848 -0.4169098 -389.06389 0 1153500 -389.06389 -389.06389 0.00048494464 0.00045571069 0.00057063743 0.00042848579 -389.06389 0 1153600 -389.06389 -389.06389 -6.8045371e-06 -8.4096671e-06 -8.8993932e-06 -3.1045511e-06 -389.06389 0 1153700 -389.06389 -389.06389 5.0331025e-08 -4.2242457e-08 -4.3501242e-07 6.2824795e-07 -389.06389 0 1153752 -389.06389 -389.06389 -6.6609546e-09 -5.7249886e-09 1.0448468e-09 -1.5302722e-08 -389.06389 0 Loop time of 0.782504 on 1 procs for 790 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 = -389.055073245 -389.063887787 -389.063887787 Force two-norm initial, final = 0.766661 4.64485e-11 Force max component initial, final = 0.648026 1.84826e-11 Final line search alpha, max atom move = 1 1.84826e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66276 | 0.66276 | 0.66276 | 0.0 | 84.70 Neigh | 0.030264 | 0.030264 | 0.030264 | 0.0 | 3.87 Comm | 0.022342 | 0.022342 | 0.022342 | 0.0 | 2.86 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.10 Other | | 0.06621 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1153752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153752 -389.01155 -389.01155 341.99342 295.75699 142.77271 587.45056 -389.01155 0 1153800 -389.02092 -389.02092 11.808728 60.457864 -12.54013 -12.49155 -389.02092 0 1153900 -389.02163 -389.02163 -1.7579003 -10.609999 -1.5710793 6.9073772 -389.02163 0 1154000 -389.02164 -389.02164 0.17361772 -0.90573358 0.19161479 1.2349719 -389.02164 0 1154100 -389.02164 -389.02164 0.12957862 0.054750142 0.14949503 0.1844907 -389.02164 0 1154200 -389.02164 -389.02164 -0.00015619552 0.0018164431 -0.0002597768 -0.0020252529 -389.02164 0 1154300 -389.02164 -389.02164 -8.8545811e-06 -4.0906032e-05 2.2011422e-06 1.2141147e-05 -389.02164 0 1154400 -389.02164 -389.02164 4.2987304e-06 3.427037e-06 6.0639727e-06 3.4051817e-06 -389.02164 0 1154500 -389.02164 -389.02164 -3.2743217e-09 -1.5352611e-07 -9.5239516e-08 2.3894266e-07 -389.02164 0 1154573 -389.02164 -389.02164 -1.16242e-08 -1.363456e-08 -5.0572387e-09 -1.61808e-08 -389.02164 0 Loop time of 0.802665 on 1 procs for 821 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011551883 -389.021635391 -389.021635391 Force two-norm initial, final = 0.845265 2.84363e-11 Force max component initial, final = 0.710085 1.95586e-11 Final line search alpha, max atom move = 1 1.95586e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67732 | 0.67732 | 0.67732 | 0.0 | 84.38 Neigh | 0.034631 | 0.034631 | 0.034631 | 0.0 | 4.31 Comm | 0.023324 | 0.023324 | 0.023324 | 0.0 | 2.91 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.09 Other | | 0.0665 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154573 -389.03074 -389.03074 -139.6487 -44.358168 -128.15436 -246.43357 -389.03074 0 1154600 -389.03182 -389.03182 5.7212346 6.7489977 6.5075042 3.907202 -389.03182 0 1154700 -389.03202 -389.03202 2.1854671 -0.4781925 4.462547 2.5720468 -389.03202 0 1154800 -389.03202 -389.03202 0.41101605 1.0211122 0.36611413 -0.15417819 -389.03202 0 1154900 -389.03202 -389.03202 0.00018908515 -0.0045412343 -9.9051458e-05 0.0052075412 -389.03202 0 1155000 -389.03202 -389.03202 -5.0109636e-08 3.1673384e-06 4.1612155e-06 -7.4788828e-06 -389.03202 0 1155100 -389.03202 -389.03202 7.2542681e-08 3.5945492e-08 1.3359246e-08 1.6832331e-07 -389.03202 0 1155175 -389.03202 -389.03202 9.4020545e-09 9.1435027e-09 8.983631e-09 1.007903e-08 -389.03202 0 Loop time of 0.634616 on 1 procs for 602 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 = -389.030739227 -389.03202228 -389.03202228 Force two-norm initial, final = 0.34734 2.12263e-11 Force max component initial, final = 0.298143 1.21942e-11 Final line search alpha, max atom move = 1 1.21942e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52375 | 0.52375 | 0.52375 | 0.0 | 82.53 Neigh | 0.038843 | 0.038843 | 0.038843 | 0.0 | 6.12 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 2.93 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.09 Other | | 0.05273 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1155175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155175 -388.99441 -388.99441 335.93482 319.88573 113.74079 574.17794 -388.99441 0 1155200 -389.00216 -389.00216 42.868184 35.125771 23.94223 69.53655 -389.00216 0 1155300 -389.00354 -389.00354 -18.749808 -7.5508867 -48.642635 -0.055903679 -389.00354 0 1155400 -389.00356 -389.00356 2.0561897 2.8927483 1.6365931 1.6392276 -389.00356 0 1155500 -389.00357 -389.00357 1.7662081 2.4226375 0.96426155 1.9117253 -389.00357 0 1155600 -389.00357 -389.00357 2.479514 3.4842649 1.7831193 2.1711579 -389.00357 0 1155700 -389.00357 -389.00357 0.046653538 0.12967431 0.0089392469 0.0013470547 -389.00357 0 1155800 -389.00357 -389.00357 0.02170788 0.015766978 0.036715521 0.012641141 -389.00357 0 1155900 -389.00357 -389.00357 -0.00043670769 -0.0013933261 -0.00094195032 0.0010251534 -389.00357 0 1156000 -389.00357 -389.00357 1.5827561e-06 1.3344094e-06 2.0049645e-06 1.4088943e-06 -389.00357 0 1156100 -389.00357 -389.00357 3.4139732e-07 1.3755214e-07 3.963442e-07 4.9029561e-07 -389.00357 0 1156172 -389.00357 -389.00357 6.8617486e-09 7.3194646e-09 1.078942e-08 2.4763615e-09 -389.00357 0 Loop time of 0.994034 on 1 procs for 997 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994412369 -389.003572068 -389.003572068 Force two-norm initial, final = 0.833458 1.74165e-11 Force max component initial, final = 0.694417 1.30623e-11 Final line search alpha, max atom move = 1 1.30623e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83064 | 0.83064 | 0.83064 | 0.0 | 83.56 Neigh | 0.050643 | 0.050643 | 0.050643 | 0.0 | 5.09 Comm | 0.029256 | 0.029256 | 0.029256 | 0.0 | 2.94 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.09 Other | | 0.08237 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 121 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156172 -388.98515 -388.98515 321.25814 332.60039 91.5345 539.63953 -388.98515 0 1156200 -388.99136 -388.99136 -158.16896 -156.5169 -181.97958 -136.0104 -388.99136 0 1156300 -388.99252 -388.99252 -1.0360567 -0.904646 -0.97680722 -1.226717 -388.99252 0 1156400 -388.99257 -388.99257 -0.16552466 -0.24633133 0.52861279 -0.77885543 -388.99257 0 1156500 -388.99257 -388.99257 0.05959187 -0.077416876 0.085088025 0.17110446 -388.99257 0 1156600 -388.99257 -388.99257 0.00089347269 -0.0093030088 0.0047126437 0.0072707831 -388.99257 0 1156700 -388.99257 -388.99257 -1.9069542e-05 -0.00012132357 0.00049869125 -0.0004345763 -388.99257 0 1156800 -388.99257 -388.99257 -8.9077427e-07 5.6531518e-06 -2.6549495e-06 -5.6705252e-06 -388.99257 0 1156900 -388.99257 -388.99257 2.2916854e-09 9.2256104e-09 -3.7479289e-09 1.3973747e-09 -388.99257 0 1156901 -388.99257 -388.99257 -1.9208855e-07 -1.5723059e-07 -2.1667194e-07 -2.0236312e-07 -388.99257 0 Loop time of 0.698236 on 1 procs for 729 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 = -388.985145383 -388.992567186 -388.992567186 Force two-norm initial, final = 0.796284 4.07879e-10 Force max component initial, final = 0.653215 2.62537e-10 Final line search alpha, max atom move = 1 2.62537e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58925 | 0.58925 | 0.58925 | 0.0 | 84.39 Neigh | 0.030025 | 0.030025 | 0.030025 | 0.0 | 4.30 Comm | 0.020204 | 0.020204 | 0.020204 | 0.0 | 2.89 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.09 Other | | 0.05799 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156901 -388.98923 -388.98923 281.01746 313.00272 66.536642 463.51303 -388.98923 0 1157000 -388.99409 -388.99409 -4.3727391 -8.5126548 -15.321723 10.71616 -388.99409 0 1157100 -388.99415 -388.99415 -1.0558892 -1.6912183 -0.5605822 -0.91586719 -388.99415 0 1157200 -388.99416 -388.99416 -0.016971131 -0.01934445 -0.058976379 0.027407435 -388.99416 0 1157300 -388.99416 -388.99416 -0.014145327 -0.010811085 -0.019829373 -0.011795522 -388.99416 0 1157400 -388.99416 -388.99416 -2.8357083e-05 -3.5014498e-05 -3.654964e-05 -1.3507112e-05 -388.99416 0 1157500 -388.99416 -388.99416 -1.962702e-07 2.7041689e-08 -4.5973935e-07 -1.5611293e-07 -388.99416 0 1157600 -388.99416 -388.99416 -3.8499165e-09 -5.8770954e-09 -5.6332092e-09 -3.9444894e-11 -388.99416 0 1157641 -388.99416 -388.99416 -7.2921713e-09 -4.222326e-09 -1.0194771e-08 -7.4594169e-09 -388.99416 0 Loop time of 0.752447 on 1 procs for 740 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 = -388.989233882 -388.994155883 -388.994155883 Force two-norm initial, final = 0.697656 1.68479e-11 Force max component initial, final = 0.561511 1.23607e-11 Final line search alpha, max atom move = 1 1.23607e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63162 | 0.63162 | 0.63162 | 0.0 | 83.94 Neigh | 0.033837 | 0.033837 | 0.033837 | 0.0 | 4.50 Comm | 0.022016 | 0.022016 | 0.022016 | 0.0 | 2.93 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.10 Other | | 0.06406 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 77 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 : 1157641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157641 -388.99952 -388.99952 222.24965 264.9528 41.989495 359.80665 -388.99952 0 1157700 -389.00193 -389.00193 53.460778 58.70726 43.191942 58.483134 -389.00193 0 1157800 -389.00219 -389.00219 1.9263384 2.2336246 2.3020129 1.2433777 -389.00219 0 1157900 -389.0022 -389.0022 -0.046187955 -0.13245235 -0.059017607 0.052906091 -389.0022 0 1158000 -389.0022 -389.0022 -0.0050509701 -0.0090880082 -0.0082209462 0.002156044 -389.0022 0 1158100 -389.0022 -389.0022 0.00011778326 0.00011356452 0.00011652471 0.00012326054 -389.0022 0 1158200 -389.0022 -389.0022 7.2078534e-08 3.5100943e-09 3.1300624e-08 1.8142488e-07 -389.0022 0 1158283 -389.0022 -389.0022 -2.2036957e-08 -3.4469595e-08 3.9808091e-09 -3.5622084e-08 -389.0022 0 Loop time of 0.690576 on 1 procs for 642 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 = -388.999520794 -389.002196204 -389.002196204 Force two-norm initial, final = 0.554448 6.09298e-11 Force max component initial, final = 0.436157 4.31814e-11 Final line search alpha, max atom move = 1 4.31814e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57914 | 0.57914 | 0.57914 | 0.0 | 83.86 Neigh | 0.031574 | 0.031574 | 0.031574 | 0.0 | 4.57 Comm | 0.02033 | 0.02033 | 0.02033 | 0.0 | 2.94 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.10 Other | | 0.05875 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1158283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158283 -389.01017 -389.01017 153.89284 197.46804 19.484714 244.72575 -389.01017 0 1158300 -389.01104 -389.01104 6.7831945 8.0840943 -6.2517867 18.517276 -389.01104 0 1158400 -389.0113 -389.0113 -6.05057 -10.005629 -0.29294708 -7.8531337 -389.0113 0 1158500 -389.0113 -389.0113 -1.5530605 -1.0749788 -2.0444938 -1.539709 -389.0113 0 1158600 -389.01131 -389.01131 -2.1032642 -2.4884914 -1.216515 -2.6047863 -389.01131 0 1158700 -389.01131 -389.01131 -0.1785688 -0.24263783 -0.15258913 -0.14047942 -389.01131 0 1158800 -389.01131 -389.01131 -0.042847692 -0.084523742 -0.080781088 0.036761753 -389.01131 0 1158900 -389.01131 -389.01131 -0.04940203 -0.030991016 -0.03278658 -0.084428495 -389.01131 0 1159000 -389.01131 -389.01131 0.0013254602 0.013901486 0.0093573232 -0.019282429 -389.01131 0 1159100 -389.01131 -389.01131 -1.8707288e-05 4.8559269e-05 -0.00021841108 0.00011372994 -389.01131 0 1159200 -389.01131 -389.01131 1.8897354e-05 -1.3516955e-05 4.1347606e-05 2.8861412e-05 -389.01131 0 1159300 -389.01131 -389.01131 2.3747874e-07 2.4500812e-07 2.3649432e-07 2.3093379e-07 -389.01131 0 1159400 -389.01131 -389.01131 5.3263749e-08 -2.444325e-08 1.0622826e-07 7.8006235e-08 -389.01131 0 1159473 -389.01131 -389.01131 -2.936376e-09 -6.0917953e-09 -1.121696e-09 -1.5956366e-09 -389.01131 0 Loop time of 1.12842 on 1 procs for 1190 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 = -389.010168935 -389.011311493 -389.011311493 Force two-norm initial, final = 0.388442 9.06974e-12 Force max component initial, final = 0.296793 7.38896e-12 Final line search alpha, max atom move = 1 7.38896e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97373 | 0.97373 | 0.97373 | 0.0 | 86.29 Neigh | 0.025974 | 0.025974 | 0.025974 | 0.0 | 2.30 Comm | 0.031952 | 0.031952 | 0.031952 | 0.0 | 2.83 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.10 Other | | 0.09545 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1159473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159473 -389.01747 -389.01747 82.262308 119.14257 -0.78434284 128.4287 -389.01747 0 1159500 -389.01771 -389.01771 4.2700569 3.2066147 9.0969104 0.50664552 -389.01771 0 1159600 -389.01776 -389.01776 -0.72969427 -0.075183595 -2.567165 0.45326581 -389.01776 0 1159700 -389.01776 -389.01776 -0.032299167 -0.051560821 -0.37776163 0.33242495 -389.01776 0 1159800 -389.01776 -389.01776 -0.0047407321 0.021035886 -0.028696499 -0.0065615838 -389.01776 0 1159900 -389.01776 -389.01776 0.0032749328 0.0028744002 0.0034890093 0.0034613891 -389.01776 0 1160000 -389.01776 -389.01776 4.274703e-07 -4.0824052e-06 3.1920658e-06 2.1727503e-06 -389.01776 0 1160100 -389.01776 -389.01776 -1.036023e-07 -9.086734e-08 -1.3923406e-07 -8.070551e-08 -389.01776 0 1160152 -389.01776 -389.01776 6.1699302e-09 6.5878501e-09 6.069682e-09 5.8522584e-09 -389.01776 0 Loop time of 0.667932 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 = -389.017466315 -389.017764273 -389.017764273 Force two-norm initial, final = 0.215462 1.60515e-11 Force max component initial, final = 0.1558 7.99226e-12 Final line search alpha, max atom move = 1 7.99226e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56793 | 0.56793 | 0.56793 | 0.0 | 85.03 Neigh | 0.023371 | 0.023371 | 0.023371 | 0.0 | 3.50 Comm | 0.019173 | 0.019173 | 0.019173 | 0.0 | 2.87 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.10 Other | | 0.05668 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1160152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160152 -389.01951 -389.01951 10.827162 36.933322 -19.159964 14.708128 -389.01951 0 1160200 -389.01951 -389.01951 0.037303816 -0.13394914 0.099723179 0.14613741 -389.01951 0 1160300 -389.01951 -389.01951 0.10168455 0.070071042 0.11411082 0.12087178 -389.01951 0 1160400 -389.01951 -389.01951 0.0006991116 -0.00073069556 0.0032646194 -0.00043658904 -389.01951 0 1160500 -389.01951 -389.01951 1.2685371e-06 -7.7094445e-06 4.0550241e-06 7.4600317e-06 -389.01951 0 1160600 -389.01951 -389.01951 5.495385e-09 -1.1492183e-09 3.3036624e-09 1.4331711e-08 -389.01951 0 1160651 -389.01951 -389.01951 -7.0750491e-10 3.1615928e-10 4.9891553e-09 -7.4278293e-09 -389.01951 0 Loop time of 0.48188 on 1 procs for 499 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 = -389.01951003 -389.019514452 -389.019514452 Force two-norm initial, final = 0.0536407 1.47425e-11 Force max component initial, final = 0.0448114 9.01226e-12 Final line search alpha, max atom move = 1 9.01226e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42354 | 0.42354 | 0.42354 | 0.0 | 87.89 Neigh | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 0.33 Comm | 0.012789 | 0.012789 | 0.012789 | 0.0 | 2.65 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.09 Other | | 0.04344 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1160651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160651 -389.01599 -389.01599 -58.488678 -44.772475 -36.649977 -94.043582 -389.01599 0 1160700 -389.01616 -389.01616 0.30480408 -7.2102054 5.1577786 2.9668391 -389.01616 0 1160800 -389.01616 -389.01616 0.06919525 0.068218304 0.063141931 0.076225513 -389.01616 0 1160900 -389.01616 -389.01616 -0.010309638 -0.012368243 -0.0078464953 -0.010714174 -389.01616 0 1161000 -389.01616 -389.01616 -7.2207667e-06 -7.2233062e-06 -0.00010939846 9.4959466e-05 -389.01616 0 1161091 -389.01616 -389.01616 2.2766886e-06 2.866015e-06 1.1656743e-06 2.7983764e-06 -389.01616 0 Loop time of 0.428838 on 1 procs for 440 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 = -389.01598926 -389.016162621 -389.016162621 Force two-norm initial, final = 0.136827 5.09326e-09 Force max component initial, final = 0.114106 3.47704e-09 Final line search alpha, max atom move = 1 3.47704e-09 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36595 | 0.36595 | 0.36595 | 0.0 | 85.33 Neigh | 0.014013 | 0.014013 | 0.014013 | 0.0 | 3.27 Comm | 0.012972 | 0.012972 | 0.012972 | 0.0 | 3.02 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.09 Other | | 0.03546 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1161091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161091 -389.0081 -389.0081 -126.33341 -124.45384 -54.426158 -200.12024 -389.0081 0 1161100 -389.00856 -389.00856 -46.518001 -112.58109 -46.512702 19.539794 -389.00856 0 1161200 -389.0089 -389.0089 2.1660785 2.7944661 1.4945822 2.2091871 -389.0089 0 1161300 -389.00891 -389.00891 -0.70306728 -1.0471334 -0.070142942 -0.99192548 -389.00891 0 1161400 -389.00891 -389.00891 -0.51475896 -1.1566207 -0.33811539 -0.04954081 -389.00891 0 1161500 -389.00891 -389.00891 0.015254216 0.02010376 0.020668804 0.0049900837 -389.00891 0 1161600 -389.00891 -389.00891 -0.0029401945 0.070958172 -0.019826563 -0.059952192 -389.00891 0 1161700 -389.00891 -389.00891 -0.0086372986 -0.0071347441 -0.015409476 -0.0033676753 -389.00891 0 1161800 -389.00891 -389.00891 -9.462673e-05 -0.000319961 -0.00038157714 0.00041765795 -389.00891 0 1161900 -389.00891 -389.00891 -3.4437494e-09 3.2612231e-08 -3.1262304e-07 2.6967956e-07 -389.00891 0 1161967 -389.00891 -389.00891 7.697539e-09 2.3040513e-09 3.1872069e-09 1.7601359e-08 -389.00891 0 Loop time of 0.849386 on 1 procs for 876 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 = -389.008096947 -389.008906533 -389.008906533 Force two-norm initial, final = 0.299252 2.30755e-11 Force max component initial, final = 0.242784 2.13536e-11 Final line search alpha, max atom move = 1 2.13536e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73062 | 0.73062 | 0.73062 | 0.0 | 86.02 Neigh | 0.022444 | 0.022444 | 0.022444 | 0.0 | 2.64 Comm | 0.02406 | 0.02406 | 0.02406 | 0.0 | 2.83 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.10 Other | | 0.07126 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 1161967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161967 -388.99862 -388.99862 -192.24748 -198.05459 -72.794889 -305.89296 -388.99862 0 1162000 -389.00044 -389.00044 -3.7498399 2.7454366 -9.8014402 -4.1935161 -389.00044 0 1162100 -389.00064 -389.00064 0.36047277 0.14726822 0.49907474 0.43507534 -389.00064 0 1162200 -389.00064 -389.00064 0.46280366 0.18069487 0.38857146 0.81914464 -389.00064 0 1162300 -389.00064 -389.00064 0.087157508 0.11589959 0.010232026 0.13534091 -389.00064 0 1162400 -389.00064 -389.00064 -0.0041916331 -0.0069069846 -0.0060173255 0.0003494108 -389.00064 0 1162500 -389.00064 -389.00064 -0.0021839225 -0.0022233477 -0.0022115563 -0.0021168637 -389.00064 0 1162600 -389.00064 -389.00064 -8.6348281e-05 -0.00011538 4.8101278e-05 -0.00019176612 -389.00064 0 1162700 -389.00064 -389.00064 8.5929579e-07 1.2798287e-06 3.0747012e-07 9.9058857e-07 -389.00064 0 1162800 -389.00064 -389.00064 -2.1819102e-08 -5.2989122e-08 -2.5707488e-08 1.3239304e-08 -389.00064 0 1162848 -389.00064 -389.00064 2.0554726e-09 1.2403999e-09 2.0182199e-09 2.9077981e-09 -389.00064 0 Loop time of 0.923819 on 1 procs for 881 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 = -388.998623391 -389.000640514 -389.000640514 Force two-norm initial, final = 0.459727 5.96014e-12 Force max component initial, final = 0.371015 3.52679e-12 Final line search alpha, max atom move = 1 3.52679e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77725 | 0.77725 | 0.77725 | 0.0 | 84.13 Neigh | 0.040278 | 0.040278 | 0.040278 | 0.0 | 4.36 Comm | 0.02655 | 0.02655 | 0.02655 | 0.0 | 2.87 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.09 Other | | 0.07868 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 88 Dangerous builds = 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 : 1162848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162848 -388.99216 -388.99216 -256.023 -262.16515 -92.646031 -413.25783 -388.99216 0 1162900 -388.99596 -388.99596 -7.6232976 -12.460876 4.1047653 -14.513782 -388.99596 0 1163000 -388.99612 -388.99612 2.9962911 5.0946341 1.6221048 2.2721344 -388.99612 0 1163100 -388.99613 -388.99613 1.2412356 0.022059795 0.81673897 2.8849079 -388.99613 0 1163200 -388.99613 -388.99613 0.23647694 -0.9937599 0.95507386 0.74811685 -388.99613 0 1163300 -388.99613 -388.99613 0.062986985 0.31093406 0.44194324 -0.56391634 -388.99613 0 1163400 -388.99613 -388.99613 -0.011206752 -0.16648898 0.11090655 0.021962175 -388.99613 0 1163500 -388.99613 -388.99613 -0.19001349 -0.10080491 -0.30706026 -0.16217531 -388.99613 0 1163600 -388.99613 -388.99613 -0.015302536 -0.013821171 0.0077991041 -0.039885542 -388.99613 0 1163700 -388.99613 -388.99613 -3.0979487e-06 -0.00018283748 3.908028e-05 0.00013446335 -388.99613 0 1163800 -388.99613 -388.99613 -1.7760753e-05 -1.247968e-05 -3.9220981e-07 -4.0410368e-05 -388.99613 0 1163900 -388.99613 -388.99613 2.7179732e-09 2.7230069e-09 1.3375669e-08 -7.9447564e-09 -388.99613 0 1163988 -388.99613 -388.99613 9.2751578e-10 4.3855688e-11 -1.7970546e-09 4.5357462e-09 -388.99613 0 Loop time of 1.15334 on 1 procs for 1140 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 = -388.992164723 -388.996130482 -388.996130482 Force two-norm initial, final = 0.616469 1.43359e-11 Force max component initial, final = 0.501035 5.49907e-12 Final line search alpha, max atom move = 1 5.49907e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97971 | 0.97971 | 0.97971 | 0.0 | 84.95 Neigh | 0.040742 | 0.040742 | 0.040742 | 0.0 | 3.53 Comm | 0.032998 | 0.032998 | 0.032998 | 0.0 | 2.86 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.10 Other | | 0.09853 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1163988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163988 -388.9952 -388.9952 -316.18442 -312.51744 -114.68597 -521.34984 -388.9952 0 1164000 -388.99959 -388.99959 -15.993207 -20.343759 -9.4168396 -18.219022 -388.99959 0 1164100 -389.00188 -389.00188 -9.6566868 -10.494562 -4.4401703 -14.035328 -389.00188 0 1164200 -389.00192 -389.00192 0.88476044 1.6523375 1.2364673 -0.23452342 -389.00192 0 1164300 -389.00192 -389.00192 1.0694813 -0.056002254 2.7814499 0.4829962 -389.00192 0 1164400 -389.00193 -389.00193 0.30471171 0.22793221 0.54312025 0.14308268 -389.00193 0 1164500 -389.00193 -389.00193 0.00098516237 0.14082531 0.00296613 -0.14083595 -389.00193 0 1164600 -389.00193 -389.00193 -0.001326084 0.0057091726 0.0048657912 -0.014553216 -389.00193 0 1164700 -389.00193 -389.00193 0.13230378 0.10724065 0.10563325 0.18403745 -389.00193 0 1164800 -389.00193 -389.00193 2.4223966e-05 3.7413664e-05 6.8789115e-05 -3.353088e-05 -389.00193 0 1164900 -389.00193 -389.00193 4.4442515e-05 8.478721e-05 4.6081249e-05 2.4590845e-06 -389.00193 0 1165000 -389.00193 -389.00193 5.0034509e-08 -8.1107232e-07 -1.7316249e-07 1.1343383e-06 -389.00193 0 1165100 -389.00193 -389.00193 2.8904776e-08 -1.3530333e-08 -1.1946061e-07 2.1970527e-07 -389.00193 0 1165200 -389.00193 -389.00193 8.7067043e-09 1.0825849e-08 -1.0426113e-08 2.5720377e-08 -389.00193 0 1165296 -389.00193 -389.00193 2.2891981e-09 3.2124519e-09 2.4133338e-09 1.2418087e-09 -389.00193 0 Loop time of 1.3349 on 1 procs for 1308 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 = -388.995202204 -389.001926371 -389.001926371 Force two-norm initial, final = 0.766132 6.10482e-12 Force max component initial, final = 0.631718 3.89004e-12 Final line search alpha, max atom move = 1 3.89004e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1444 | 1.1444 | 1.1444 | 0.0 | 85.73 Neigh | 0.038389 | 0.038389 | 0.038389 | 0.0 | 2.88 Comm | 0.037241 | 0.037241 | 0.037241 | 0.0 | 2.79 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.11 Other | | 0.1132 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 82 Dangerous builds = 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 : 1165296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165296 -389.01545 -389.01545 -366.21562 -341.41049 -137.02258 -620.2138 -389.01545 0 1165300 -389.01787 -389.01787 -607.34875 -478.54052 -1318.7242 -24.78156 -389.01787 0 1165400 -389.0248 -389.0248 -11.886407 -39.276686 -4.4771338 8.0946001 -389.0248 0 1165500 -389.0252 -389.0252 -3.5957784 -4.3977913 -4.6917259 -1.697818 -389.0252 0 1165600 -389.0252 -389.0252 -1.1377677 -1.3962602 -0.70723737 -1.3098056 -389.0252 0 1165700 -389.0252 -389.0252 -0.13058588 -0.035582339 0.11880377 -0.47497906 -389.0252 0 1165800 -389.0252 -389.0252 -0.22192173 0.34643436 -0.37177109 -0.64042848 -389.0252 0 1165900 -389.0252 -389.0252 -0.04757014 -0.11321052 -0.07041879 0.040918888 -389.0252 0 1166000 -389.0252 -389.0252 0.0088278048 0.039664341 -0.0084827751 -0.0046981516 -389.0252 0 1166100 -389.0252 -389.0252 -0.0015398538 -0.0013533952 0.002939133 -0.0062052992 -389.0252 0 1166200 -389.0252 -389.0252 6.4119026e-06 -6.8263046e-05 -1.7825403e-05 0.00010532416 -389.0252 0 1166300 -389.0252 -389.0252 1.409647e-05 1.7049513e-05 1.5693341e-05 9.5465547e-06 -389.0252 0 1166400 -389.0252 -389.0252 -9.6123923e-07 -9.1784504e-07 -9.864343e-07 -9.7943833e-07 -389.0252 0 1166480 -389.0252 -389.0252 2.2123317e-10 -2.0587734e-09 -2.775423e-09 5.4978958e-09 -389.0252 0 Loop time of 1.18372 on 1 procs for 1184 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 = -389.015451766 -389.025201859 -389.025201859 Force two-norm initial, final = 0.894013 1.13649e-11 Force max component initial, final = 0.750926 6.65675e-12 Final line search alpha, max atom move = 1 6.65675e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0157 | 1.0157 | 1.0157 | 0.0 | 85.80 Neigh | 0.034966 | 0.034966 | 0.034966 | 0.0 | 2.95 Comm | 0.033154 | 0.033154 | 0.033154 | 0.0 | 2.80 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.10 Other | | 0.09851 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 84 Dangerous builds = 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 : 1166480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166480 -389.05903 -389.05903 -394.65346 -339.78971 -154.41602 -689.75466 -389.05903 0 1166500 -389.06789 -389.06789 -189.11033 -157.28189 -172.37565 -237.67346 -389.06789 0 1166600 -389.0705 -389.0705 -0.56614386 -6.3740406 4.8546978 -0.17908874 -389.0705 0 1166700 -389.0707 -389.0707 -0.52933931 0.12295339 -1.764012 0.053040687 -389.0707 0 1166800 -389.0707 -389.0707 -0.69207124 -0.97426928 -1.4790907 0.37714623 -389.0707 0 1166900 -389.0707 -389.0707 -0.4187974 -0.37527415 -0.43235197 -0.44876607 -389.0707 0 1167000 -389.0707 -389.0707 -8.162476e-05 -0.00081264103 0.00066028429 -9.2517538e-05 -389.0707 0 1167100 -389.0707 -389.0707 -1.3224958e-05 5.4310774e-05 0.00011250916 -0.00020649481 -389.0707 0 1167199 -389.0707 -389.0707 -1.2001866e-08 -2.7223939e-08 -7.8977669e-09 -8.8389138e-10 -389.0707 0 Loop time of 0.753534 on 1 procs for 719 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 = -389.059028448 -389.070697209 -389.070697209 Force two-norm initial, final = 0.973478 2.21144e-09 Force max component initial, final = 0.834335 5.68952e-10 Final line search alpha, max atom move = 1 5.68952e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61926 | 0.61926 | 0.61926 | 0.0 | 82.18 Neigh | 0.048431 | 0.048431 | 0.048431 | 0.0 | 6.43 Comm | 0.022432 | 0.022432 | 0.022432 | 0.0 | 2.98 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.09 Other | | 0.0626 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 1167199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167199 -389.12612 -389.12612 -393.28627 -305.06479 -161.75594 -713.0381 -389.12612 0 1167200 -389.12635 -389.12635 106.09464 167.68373 261.04403 -110.44383 -389.12635 0 1167300 -389.13736 -389.13736 -5.5066932 -1.1287487 -4.5932001 -10.798131 -389.13736 0 1167400 -389.13754 -389.13754 1.510369 1.4032694 1.6251893 1.5026484 -389.13754 0 1167500 -389.13755 -389.13755 -0.46720662 -0.70182384 -0.13445119 -0.56534483 -389.13755 0 1167600 -389.13755 -389.13755 0.55173151 0.62103827 0.47953382 0.55462244 -389.13755 0 1167700 -389.13755 -389.13755 0.059067392 0.054730766 -0.087163315 0.20963472 -389.13755 0 1167800 -389.13755 -389.13755 0.00064727699 0.0007969305 0.0068643119 -0.0057194114 -389.13755 0 1167900 -389.13755 -389.13755 -0.022231703 -0.023036844 -0.02709333 -0.016564936 -389.13755 0 1168000 -389.13755 -389.13755 -8.0032643e-06 -5.7980231e-06 -1.1912283e-05 -6.2994867e-06 -389.13755 0 1168100 -389.13755 -389.13755 2.8120424e-07 3.1643271e-07 2.404514e-07 2.867286e-07 -389.13755 0 1168177 -389.13755 -389.13755 1.8138696e-10 2.0525821e-09 -1.0815661e-09 -4.2685509e-10 -389.13755 0 Loop time of 0.994529 on 1 procs for 978 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 = -389.126119317 -389.137547115 -389.137547115 Force two-norm initial, final = 0.984526 4.19971e-12 Force max component initial, final = 0.861631 2.47789e-12 Final line search alpha, max atom move = 1 2.47789e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83062 | 0.83062 | 0.83062 | 0.0 | 83.52 Neigh | 0.052781 | 0.052781 | 0.052781 | 0.0 | 5.31 Comm | 0.028753 | 0.028753 | 0.028753 | 0.0 | 2.89 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.10 Other | | 0.08125 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 125 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168177 -389.20961 -389.20961 -363.33072 -247.41771 -156.45268 -686.12178 -389.20961 0 1168200 -389.21703 -389.21703 49.986017 31.857598 59.92452 58.175932 -389.21703 0 1168300 -389.21892 -389.21892 -0.88041092 -2.9375181 0.66060662 -0.36432128 -389.21892 0 1168400 -389.219 -389.219 -0.18262691 -1.5313352 -1.0782707 2.0617251 -389.219 0 1168500 -389.21901 -389.21901 0.41893543 0.31448019 0.11300739 0.82931871 -389.21901 0 1168600 -389.21901 -389.21901 -0.00020623171 0.0002399288 -0.00068180675 -0.00017681717 -389.21901 0 1168700 -389.21901 -389.21901 -7.3928719e-05 -9.4160802e-05 -6.3996403e-06 -0.00012122571 -389.21901 0 1168800 -389.21901 -389.21901 -1.4772405e-06 -1.356467e-06 -1.8505187e-06 -1.2247359e-06 -389.21901 0 1168900 -389.21901 -389.21901 -5.9568885e-10 2.9409257e-09 -2.2819031e-09 -2.4460891e-09 -389.21901 0 1168950 -389.21901 -389.21901 -2.2949981e-09 -1.3829297e-09 -2.568589e-09 -2.9334755e-09 -389.21901 0 Loop time of 0.812278 on 1 procs for 773 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 = -389.209608608 -389.219007259 -389.219007259 Force two-norm initial, final = 0.927651 6.43143e-12 Force max component initial, final = 0.828327 3.54206e-12 Final line search alpha, max atom move = 1 3.54206e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6643 | 0.6643 | 0.6643 | 0.0 | 81.78 Neigh | 0.055426 | 0.055426 | 0.055426 | 0.0 | 6.82 Comm | 0.024504 | 0.024504 | 0.024504 | 0.0 | 3.02 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.09 Other | | 0.06714 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 126 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168950 -389.29839 -389.29839 -314.64032 -184.69601 -139.90246 -619.32248 -389.29839 0 1169000 -389.3046 -389.3046 -35.866722 -29.03968 -67.415221 -11.145265 -389.3046 0 1169100 -389.30511 -389.30511 -0.89860577 -0.49504516 -0.85359721 -1.3471749 -389.30511 0 1169200 -389.30512 -389.30512 1.1415452 0.17893556 1.2182975 2.0274025 -389.30512 0 1169300 -389.30512 -389.30512 0.7885157 0.93873346 1.1349489 0.29186479 -389.30512 0 1169400 -389.30512 -389.30512 -0.016927551 -0.045013834 0.15924253 -0.16501135 -389.30512 0 1169500 -389.30512 -389.30512 -0.24163904 -0.60630192 -0.56968846 0.45107326 -389.30512 0 1169600 -389.30512 -389.30512 0.060183541 0.091499235 0.056416304 0.032635084 -389.30512 0 1169700 -389.30512 -389.30512 -0.0049193965 -0.0097709001 0.0011758188 -0.0061631082 -389.30512 0 1169800 -389.30512 -389.30512 -9.9662287e-05 -0.00014731879 -5.2158143e-05 -9.9509932e-05 -389.30512 0 1169900 -389.30512 -389.30512 -1.9688456e-08 1.0136304e-07 -4.0225572e-07 2.4182731e-07 -389.30512 0 1170000 -389.30512 -389.30512 1.4085135e-08 6.6763314e-09 5.3255901e-08 -1.7676827e-08 -389.30512 0 1170030 -389.30512 -389.30512 2.897412e-09 4.052334e-09 5.177041e-10 4.1221978e-09 -389.30512 0 Loop time of 1.12129 on 1 procs for 1080 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 = -389.298389608 -389.305122432 -389.305122432 Force two-norm initial, final = 0.82213 1.11482e-11 Force max component initial, final = 0.747093 4.97361e-12 Final line search alpha, max atom move = 1 4.97361e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94269 | 0.94269 | 0.94269 | 0.0 | 84.07 Neigh | 0.0525 | 0.0525 | 0.0525 | 0.0 | 4.68 Comm | 0.032189 | 0.032189 | 0.032189 | 0.0 | 2.87 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.09 Other | | 0.09264 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 116 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170030 -389.38154 -389.38154 -258.56665 -132.162 -115.65416 -527.88379 -389.38154 0 1170100 -389.38575 -389.38575 -4.4370824 9.1608415 -18.052154 -4.4199348 -389.38575 0 1170200 -389.38583 -389.38583 0.30741621 -0.064545614 0.26749192 0.71930232 -389.38583 0 1170300 -389.38583 -389.38583 1.2186179 0.63295874 0.83538511 2.1875098 -389.38583 0 1170400 -389.38583 -389.38583 -0.60350423 -0.69461474 -0.59482716 -0.5210708 -389.38583 0 1170500 -389.38583 -389.38583 -0.0019567511 -0.0023396787 -0.0020781842 -0.0014523903 -389.38583 0 1170600 -389.38583 -389.38583 0.0022636727 0.0047834147 0.0011189035 0.00088870008 -389.38583 0 1170700 -389.38583 -389.38583 -0.00017992768 -0.00022964392 -0.00010824756 -0.00020189155 -389.38583 0 1170800 -389.38583 -389.38583 -2.2665073e-09 6.7980921e-09 4.3966548e-09 -1.7994269e-08 -389.38583 0 1170900 -389.38583 -389.38583 1.4471073e-09 -3.2071805e-09 2.0466933e-10 7.3438332e-09 -389.38583 0 1170908 -389.38583 -389.38583 1.798955e-09 3.2162039e-09 9.9577471e-10 1.1848863e-09 -389.38583 0 Loop time of 0.859493 on 1 procs for 878 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 = -389.381542779 -389.385832665 -389.385832665 Force two-norm initial, final = 0.69064 7.15526e-12 Force max component initial, final = 0.636396 3.87485e-12 Final line search alpha, max atom move = 1 3.87485e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73876 | 0.73876 | 0.73876 | 0.0 | 85.95 Neigh | 0.02345 | 0.02345 | 0.02345 | 0.0 | 2.73 Comm | 0.024375 | 0.024375 | 0.024375 | 0.0 | 2.84 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.09 Other | | 0.07195 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 60 Dangerous builds = 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 : 1170908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170908 -389.45058 -389.45058 -203.45421 -98.249118 -87.546567 -424.56694 -389.45058 0 1171000 -389.45294 -389.45294 -14.994996 -6.1898714 -19.637974 -19.157141 -389.45294 0 1171100 -389.453 -389.453 9.9807684 11.085101 5.5046928 13.352511 -389.453 0 1171200 -389.453 -389.453 0.65228762 0.8203198 0.62718174 0.50936132 -389.453 0 1171300 -389.453 -389.453 0.010814085 -0.032290743 0.022552324 0.042180674 -389.453 0 1171400 -389.453 -389.453 -0.0032259054 3.4116176e-06 -0.0024917725 -0.0071893553 -389.453 0 1171500 -389.453 -389.453 0.0062107981 0.0054003613 0.011021791 0.0022102418 -389.453 0 1171600 -389.453 -389.453 -0.00011470717 0.00010099191 -0.00056680636 0.00012169294 -389.453 0 1171700 -389.453 -389.453 -0.00010707567 -0.00014353774 -7.8256024e-05 -9.9433236e-05 -389.453 0 1171800 -389.453 -389.453 1.7198265e-07 5.755676e-08 2.9263309e-07 1.657581e-07 -389.453 0 1171853 -389.453 -389.453 -1.0507352e-08 -7.4061662e-09 -1.0319488e-08 -1.3796403e-08 -389.453 0 Loop time of 0.969211 on 1 procs for 945 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 = -389.450581038 -389.452996221 -389.452996221 Force two-norm initial, final = 0.550058 2.79328e-11 Force max component initial, final = 0.511605 1.66276e-11 Final line search alpha, max atom move = 1 1.66276e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80339 | 0.80339 | 0.80339 | 0.0 | 82.89 Neigh | 0.055982 | 0.055982 | 0.055982 | 0.0 | 5.78 Comm | 0.028091 | 0.028091 | 0.028091 | 0.0 | 2.90 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.09 Other | | 0.08065 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171853 -389.50002 -389.50002 -149.81916 -78.409005 -58.536569 -312.5119 -389.50002 0 1171900 -389.50103 -389.50103 23.740348 29.843198 12.518397 28.859451 -389.50103 0 1172000 -389.50114 -389.50114 4.8629179 3.4076452 6.1154415 5.065667 -389.50114 0 1172100 -389.50114 -389.50114 0.39447534 0.092561894 0.55607253 0.5347916 -389.50114 0 1172200 -389.50114 -389.50114 0.19025731 0.26130435 0.21947125 0.089996322 -389.50114 0 1172300 -389.50114 -389.50114 0.036959272 -0.14980935 0.09398599 0.16670117 -389.50114 0 1172400 -389.50114 -389.50114 0.035788401 0.011441282 -0.044018962 0.13994288 -389.50114 0 1172500 -389.50114 -389.50114 0.003864228 0.0065025513 -0.023562105 0.028652238 -389.50114 0 1172600 -389.50114 -389.50114 0.00053820329 0.016369036 -0.010496337 -0.0042580894 -389.50114 0 1172612 -389.50114 -389.50114 -0.00085766788 -0.0010108248 -0.00080339568 -0.00075878319 -389.50114 0 Loop time of 0.770901 on 1 procs for 759 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 = -389.500021934 -389.501144747 -389.501144747 Force two-norm initial, final = 0.403341 3.63433e-06 Force max component initial, final = 0.376452 1.21725e-06 Final line search alpha, max atom move = 1 1.21725e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64796 | 0.64796 | 0.64796 | 0.0 | 84.05 Neigh | 0.036988 | 0.036988 | 0.036988 | 0.0 | 4.80 Comm | 0.022067 | 0.022067 | 0.022067 | 0.0 | 2.86 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.09 Other | | 0.06298 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 1172612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172612 -389.52714 -389.52714 -96.249752 -61.252696 -31.027758 -196.4688 -389.52714 0 1172700 -389.52749 -389.52749 -8.7718435 -11.86532 -5.7463119 -8.7038987 -389.52749 0 1172800 -389.5275 -389.5275 0.047588309 -0.56591991 0.16163479 0.54705005 -389.5275 0 1172900 -389.5275 -389.5275 0.0003024199 -0.092908447 0.057557166 0.036258541 -389.5275 0 1173000 -389.5275 -389.5275 0.0001587761 0.0003169075 0.00011841563 4.1005176e-05 -389.5275 0 1173100 -389.5275 -389.5275 0.00010904706 0.00010312521 9.0186615e-05 0.00013382936 -389.5275 0 1173200 -389.5275 -389.5275 5.4472905e-08 6.2639883e-08 3.4113911e-08 6.666492e-08 -389.5275 0 1173300 -389.5275 -389.5275 -3.2444963e-09 1.6265251e-08 6.4602758e-09 -3.2459015e-08 -389.5275 0 1173324 -389.5275 -389.5275 -1.0192354e-10 -5.2671617e-10 -1.1913133e-09 1.4122588e-09 -389.5275 0 Loop time of 0.721975 on 1 procs for 712 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 = -389.527135579 -389.527495272 -389.527495272 Force two-norm initial, final = 0.25451 4.37937e-12 Force max component initial, final = 0.236612 1.70094e-12 Final line search alpha, max atom move = 1 1.70094e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61032 | 0.61032 | 0.61032 | 0.0 | 84.53 Neigh | 0.030499 | 0.030499 | 0.030499 | 0.0 | 4.22 Comm | 0.02122 | 0.02122 | 0.02122 | 0.0 | 2.94 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.10 Other | | 0.05909 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173324 -389.53181 -389.53181 -40.146335 -35.484151 -6.42003 -78.534825 -389.53181 0 1173400 -389.53184 -389.53184 6.7752013 2.6097591 6.8760614 10.839783 -389.53184 0 1173500 -389.53184 -389.53184 0.69834997 0.7761788 0.67819022 0.64068089 -389.53184 0 1173600 -389.53184 -389.53184 0.20178472 0.26270327 0.026736033 0.31591484 -389.53184 0 1173700 -389.53184 -389.53184 -0.10798766 -0.36189851 0.016437684 0.021497855 -389.53184 0 1173800 -389.53184 -389.53184 0.0017589687 -0.032484407 0.0035370131 0.0342243 -389.53184 0 1173900 -389.53184 -389.53184 9.0662478e-05 0.00042352693 0.001048311 -0.0011998505 -389.53184 0 1174000 -389.53184 -389.53184 0.00011964835 0.00010238438 0.00014605192 0.00011050875 -389.53184 0 1174100 -389.53184 -389.53184 -1.8603022e-07 -1.5885532e-07 -1.6726977e-07 -2.3196557e-07 -389.53184 0 1174200 -389.53184 -389.53184 4.1964361e-09 4.3920493e-09 6.0076515e-09 2.1896074e-09 -389.53184 0 1174235 -389.53184 -389.53184 2.096665e-09 4.2807207e-10 8.6929052e-10 4.9926325e-09 -389.53184 0 Loop time of 0.906683 on 1 procs for 911 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 = -389.531809494 -389.531844908 -389.531844908 Force two-norm initial, final = 0.104485 1.02004e-11 Force max component initial, final = 0.0945678 6.01205e-12 Final line search alpha, max atom move = 1 6.01205e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79686 | 0.79686 | 0.79686 | 0.0 | 87.89 Neigh | 0.0058448 | 0.0058448 | 0.0058448 | 0.0 | 0.64 Comm | 0.024456 | 0.024456 | 0.024456 | 0.0 | 2.70 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.10 Other | | 0.0785 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 1174235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174235 -389.51615 -389.51615 15.908867 -1.0702362 13.462984 35.333853 -389.51615 0 1174300 -389.51622 -389.51622 -0.44941387 -1.4259866 1.1000539 -1.0223089 -389.51622 0 1174400 -389.51622 -389.51622 -1.1974842 -0.61293728 -1.4204398 -1.5590755 -389.51622 0 1174500 -389.51622 -389.51622 -0.17027224 -0.16246002 -0.35970039 0.011343677 -389.51622 0 1174600 -389.51622 -389.51622 -0.0062043207 -0.0042553482 0.042394514 -0.056752128 -389.51622 0 1174700 -389.51622 -389.51622 0.0066788589 0.0077312423 0.0056706993 0.0066346351 -389.51622 0 1174800 -389.51622 -389.51622 2.1477984e-07 -1.6590069e-05 5.3653832e-06 1.1869026e-05 -389.51622 0 1174900 -389.51622 -389.51622 -1.5232423e-07 -2.7563087e-07 -2.3820959e-09 -1.7895974e-07 -389.51622 0 1174946 -389.51622 -389.51622 2.5873526e-09 -2.8920799e-09 -4.1203732e-09 1.4774511e-08 -389.51622 0 Loop time of 0.671068 on 1 procs for 711 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 = -389.5161536 -389.516217865 -389.516217865 Force two-norm initial, final = 0.0537117 1.89531e-11 Force max component initial, final = 0.0425449 1.77895e-11 Final line search alpha, max atom move = 1 1.77895e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59106 | 0.59106 | 0.59106 | 0.0 | 88.08 Neigh | 0.0045779 | 0.0045779 | 0.0045779 | 0.0 | 0.68 Comm | 0.018085 | 0.018085 | 0.018085 | 0.0 | 2.69 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.10 Other | | 0.0565 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1174946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174946 -389.4841 -389.4841 66.992673 35.445206 27.008405 138.52441 -389.4841 0 1175000 -389.48443 -389.48443 4.6903364 2.3240433 7.0580851 4.6888807 -389.48443 0 1175100 -389.48444 -389.48444 0.027316087 0.34114832 0.30488276 -0.56408282 -389.48444 0 1175200 -389.48444 -389.48444 0.053234238 0.053670058 0.079542475 0.026490179 -389.48444 0 1175300 -389.48444 -389.48444 3.6933548e-07 7.5904972e-06 -1.5742417e-05 9.2599258e-06 -389.48444 0 1175386 -389.48444 -389.48444 -5.3656949e-08 3.4125799e-07 6.9296107e-07 -1.1951899e-06 -389.48444 0 Loop time of 0.43538 on 1 procs for 440 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 = -389.48410217 -389.484444061 -389.484444061 Force two-norm initial, final = 0.183822 1.7401e-09 Force max component initial, final = 0.166799 1.43907e-09 Final line search alpha, max atom move = 1 1.43907e-09 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37095 | 0.37095 | 0.37095 | 0.0 | 85.20 Neigh | 0.015442 | 0.015442 | 0.015442 | 0.0 | 3.55 Comm | 0.012311 | 0.012311 | 0.012311 | 0.0 | 2.83 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.09 Other | | 0.0362 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1175386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175386 -389.44083 -389.44083 109.89985 69.608134 34.300894 225.79053 -389.44083 0 1175400 -389.44143 -389.44143 -4.4714901 14.525465 -7.651378 -20.288557 -389.44143 0 1175500 -389.44157 -389.44157 -1.4240517 0.60574413 -3.8503525 -1.0275466 -389.44157 0 1175600 -389.44158 -389.44158 0.15388763 0.2723838 0.070112363 0.11916671 -389.44158 0 1175700 -389.44158 -389.44158 -0.0047025331 -0.00075946931 0.0001401314 -0.013488261 -389.44158 0 1175800 -389.44158 -389.44158 0.00010010352 -0.00019691752 0.00044544849 5.1779584e-05 -389.44158 0 1175900 -389.44158 -389.44158 -8.4172485e-08 -5.6998403e-07 -6.4123487e-08 3.8159006e-07 -389.44158 0 1175955 -389.44158 -389.44158 -2.0365474e-07 -3.337075e-07 -2.5477765e-08 -2.5177896e-07 -389.44158 0 Loop time of 0.545455 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440825325 -389.441575341 -389.441575341 Force two-norm initial, final = 0.297411 5.44405e-10 Force max component initial, final = 0.271906 4.01933e-10 Final line search alpha, max atom move = 1 4.01933e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46891 | 0.46891 | 0.46891 | 0.0 | 85.97 Neigh | 0.014566 | 0.014566 | 0.014566 | 0.0 | 2.67 Comm | 0.015307 | 0.015307 | 0.015307 | 0.0 | 2.81 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.09 Other | | 0.04602 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1175955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175955 -389.39204 -389.39204 142.88763 98.676923 36.714211 293.27175 -389.39204 0 1176000 -389.39312 -389.39312 -4.555514 -3.3824803 -4.0071843 -6.2768776 -389.39312 0 1176100 -389.39321 -389.39321 -0.41965429 -3.470338 -0.19610031 2.4074755 -389.39321 0 1176200 -389.39321 -389.39321 -0.13032307 -0.14507551 -0.60888973 0.36299604 -389.39321 0 1176300 -389.39321 -389.39321 0.26621356 0.41321601 0.025492875 0.35993179 -389.39321 0 1176400 -389.39321 -389.39321 -0.032268123 -0.028830609 -0.036345165 -0.031628593 -389.39321 0 1176500 -389.39321 -389.39321 -0.0029661139 -0.0038776422 -0.0029321243 -0.0020885752 -389.39321 0 1176548 -389.39321 -389.39321 -0.0016045444 -0.0012564434 -0.0016728228 -0.001884367 -389.39321 0 Loop time of 0.596346 on 1 procs for 593 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 = -389.392042801 -389.393209698 -389.393209698 Force two-norm initial, final = 0.385698 3.77004e-06 Force max component initial, final = 0.353231 2.26937e-06 Final line search alpha, max atom move = 1 2.26937e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50295 | 0.50295 | 0.50295 | 0.0 | 84.34 Neigh | 0.026487 | 0.026487 | 0.026487 | 0.0 | 4.44 Comm | 0.016991 | 0.016991 | 0.016991 | 0.0 | 2.85 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.04922 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1176548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176548 -389.34334 -389.34334 165.48168 120.57839 36.242942 339.62372 -389.34334 0 1176600 -389.34466 -389.34466 1.4635819 6.5305803 -0.43761241 -1.7022223 -389.34466 0 1176700 -389.34482 -389.34482 -0.65783951 -3.6391609 -2.6721182 4.3377605 -389.34482 0 1176800 -389.34482 -389.34482 0.55308479 0.50434972 0.52387536 0.63102929 -389.34482 0 1176900 -389.34482 -389.34482 0.0021583886 -0.0039752235 -0.030645437 0.041095826 -389.34482 0 1176977 -389.34482 -389.34482 -3.3202018e-05 -2.9690705e-05 -5.2895889e-05 -1.7019459e-05 -389.34482 0 Loop time of 0.480681 on 1 procs for 429 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 = -389.34333757 -389.344820984 -389.344820984 Force two-norm initial, final = 0.446331 8.01679e-08 Force max component initial, final = 0.409155 6.37557e-08 Final line search alpha, max atom move = 1 6.37557e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38758 | 0.38758 | 0.38758 | 0.0 | 80.63 Neigh | 0.038361 | 0.038361 | 0.038361 | 0.0 | 7.98 Comm | 0.014544 | 0.014544 | 0.014544 | 0.0 | 3.03 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.09 Other | | 0.03969 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 84 Dangerous builds = 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 : 1176977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176977 -389.29952 -389.29952 176.01224 132.03591 34.132545 361.86826 -389.29952 0 1177000 -389.30076 -389.30076 -5.2486682 -18.808809 16.109796 -13.046992 -389.30076 0 1177100 -389.30111 -389.30111 -0.47355334 0.48898923 3.3219255 -5.2315748 -389.30111 0 1177200 -389.30111 -389.30111 -0.0432669 -0.052034482 0.070395125 -0.14816134 -389.30111 0 1177300 -389.30111 -389.30111 -0.0011505837 0.0020757008 -0.002807083 -0.0027203688 -389.30111 0 1177400 -389.30111 -389.30111 -1.0086139e-05 4.4306792e-05 4.474403e-05 -0.00011930924 -389.30111 0 1177500 -389.30111 -389.30111 2.5478069e-05 1.844198e-05 1.7661494e-05 4.0330731e-05 -389.30111 0 1177600 -389.30111 -389.30111 -7.4255702e-08 -2.2267618e-07 -5.5306161e-08 5.5215235e-08 -389.30111 0 1177700 -389.30111 -389.30111 3.093792e-09 -4.278184e-08 4.7722955e-08 4.3402611e-09 -389.30111 0 1177800 -389.30111 -389.30111 3.4700139e-09 2.5180624e-09 2.0401294e-09 5.85185e-09 -389.30111 0 1177900 -389.30111 -389.30111 5.6574171e-10 9.8677701e-10 6.8584303e-11 6.4186383e-10 -389.30111 0 1177976 -389.30111 -389.30111 1.1935081e-09 1.0967991e-09 2.0012035e-09 4.8252178e-10 -389.30111 0 Loop time of 1.00832 on 1 procs for 999 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 = -389.299517096 -389.30111472 -389.30111472 Force two-norm initial, final = 0.474719 2.95372e-12 Force max component initial, final = 0.436078 2.4129e-12 Final line search alpha, max atom move = 1 2.4129e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86993 | 0.86993 | 0.86993 | 0.0 | 86.28 Neigh | 0.021667 | 0.021667 | 0.021667 | 0.0 | 2.15 Comm | 0.028087 | 0.028087 | 0.028087 | 0.0 | 2.79 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.10 Other | | 0.08743 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1177976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177976 -389.26405 -389.26405 172.63192 129.28636 31.279084 357.33033 -389.26405 0 1178000 -389.26516 -389.26516 -3.5087645 9.0608635 -29.38353 9.7963725 -389.26516 0 1178100 -389.26548 -389.26548 -1.7587587 -3.3329404 -1.3151568 -0.62817873 -389.26548 0 1178200 -389.2655 -389.2655 0.045163425 0.22160359 -0.0059037651 -0.080209552 -389.2655 0 1178300 -389.2655 -389.2655 -0.081166574 0.17313405 -0.40656738 -0.01006639 -389.2655 0 1178400 -389.2655 -389.2655 -0.004411023 -0.076394992 0.060124501 0.0030374219 -389.2655 0 1178469 -389.2655 -389.2655 0.014426006 0.018946358 0.013724117 0.010607543 -389.2655 0 Loop time of 0.496657 on 1 procs for 493 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 = -389.264047369 -389.265497386 -389.265497386 Force two-norm initial, final = 0.466431 3.15847e-05 Force max component initial, final = 0.430745 2.28441e-05 Final line search alpha, max atom move = 1 2.28441e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4136 | 0.4136 | 0.4136 | 0.0 | 83.28 Neigh | 0.026952 | 0.026952 | 0.026952 | 0.0 | 5.43 Comm | 0.014359 | 0.014359 | 0.014359 | 0.0 | 2.89 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.09 Other | | 0.04118 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178469 -389.23876 -389.23876 154.10671 109.07426 28.06129 325.18459 -389.23876 0 1178500 -389.23963 -389.23963 31.204282 42.954386 2.7170546 47.941407 -389.23963 0 1178600 -389.23983 -389.23983 -0.82701773 0.54390583 -1.8057811 -1.2191779 -389.23983 0 1178700 -389.23983 -389.23983 0.29928364 0.2125931 0.38004519 0.30521264 -389.23983 0 1178800 -389.23983 -389.23983 0.05391619 0.22162607 -0.10286861 0.042991111 -389.23983 0 1178900 -389.23983 -389.23983 0.078561532 0.090350669 0.076443871 0.068890055 -389.23983 0 1179000 -389.23983 -389.23983 0.00041105474 0.00035290303 0.00034843493 0.00053182627 -389.23983 0 1179100 -389.23983 -389.23983 5.4119576e-06 -1.2664857e-05 6.0163431e-06 2.2884387e-05 -389.23983 0 1179200 -389.23983 -389.23983 -4.3641919e-08 2.7246558e-08 4.2959932e-09 -1.6246831e-07 -389.23983 0 1179300 -389.23983 -389.23983 -5.928137e-09 -8.7891949e-09 -2.4538794e-09 -6.5413367e-09 -389.23983 0 1179392 -389.23983 -389.23983 -3.5886187e-10 1.9706747e-10 -2.2649564e-10 -1.0471574e-09 -389.23983 0 Loop time of 0.938676 on 1 procs for 923 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 = -389.238759688 -389.239831599 -389.239831599 Force two-norm initial, final = 0.419547 1.80921e-12 Force max component initial, final = 0.39212 1.26255e-12 Final line search alpha, max atom move = 1 1.26255e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79869 | 0.79869 | 0.79869 | 0.0 | 85.09 Neigh | 0.032629 | 0.032629 | 0.032629 | 0.0 | 3.48 Comm | 0.027321 | 0.027321 | 0.027321 | 0.0 | 2.91 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.09 Other | | 0.07898 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1179392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179392 -389.22401 -389.22401 123.1579 72.876245 25.249648 271.34781 -389.22401 0 1179400 -389.22431 -389.22431 24.833471 18.687012 19.861539 35.951862 -389.22431 0 1179500 -389.22462 -389.22462 -2.1284215 -4.3474375 -2.04867 0.010842907 -389.22462 0 1179600 -389.22462 -389.22462 -2.8393741 -7.0150024 -0.2942592 -1.2088605 -389.22462 0 1179700 -389.22462 -389.22462 -1.7294265 -3.785517 -0.58456417 -0.81819831 -389.22462 0 1179800 -389.22463 -389.22463 0.3000196 0.51134947 -0.18799798 0.57670731 -389.22463 0 1179900 -389.22463 -389.22463 0.12557791 0.16591023 0.10356174 0.10726177 -389.22463 0 1180000 -389.22463 -389.22463 0.2026604 0.042892297 0.33981616 0.22527276 -389.22463 0 1180100 -389.22463 -389.22463 -0.29013548 -0.39222044 -0.2596346 -0.21855139 -389.22463 0 1180200 -389.22463 -389.22463 -0.002240488 0.023986141 -0.077179589 0.046471984 -389.22463 0 1180300 -389.22463 -389.22463 -0.00047814313 -9.7304201e-05 -0.0012064139 -0.00013071129 -389.22463 0 1180400 -389.22463 -389.22463 -2.2502083e-05 -1.9842057e-05 -2.658545e-05 -2.107874e-05 -389.22463 0 1180500 -389.22463 -389.22463 -1.158939e-07 6.5924987e-07 -1.4518094e-07 -8.6175062e-07 -389.22463 0 1180600 -389.22463 -389.22463 -1.1850323e-08 -1.2182212e-08 -9.3171111e-09 -1.4051646e-08 -389.22463 0 1180679 -389.22463 -389.22463 1.8610872e-09 8.8580007e-09 -2.9751962e-09 -2.9954283e-10 -389.22463 0 Loop time of 1.24345 on 1 procs for 1287 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 = -389.224009544 -389.22462715 -389.22462715 Force two-norm initial, final = 0.342668 1.16002e-11 Force max component initial, final = 0.327297 1.06865e-11 Final line search alpha, max atom move = 1 1.06865e-11 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0791 | 1.0791 | 1.0791 | 0.0 | 86.78 Neigh | 0.022755 | 0.022755 | 0.022755 | 0.0 | 1.83 Comm | 0.034159 | 0.034159 | 0.034159 | 0.0 | 2.75 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.10 Other | | 0.106 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 49 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 : 1180679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180679 -389.21934 -389.21934 85.685769 27.953053 24.565119 204.53913 -389.21934 0 1180700 -389.21953 -389.21953 -46.343057 -32.210141 -53.150689 -53.668342 -389.21953 0 1180800 -389.2196 -389.2196 7.3248459 8.7635141 4.2531238 8.9578999 -389.2196 0 1180900 -389.2196 -389.2196 0.95555517 0.96894841 0.75230844 1.1454087 -389.2196 0 1180973 -389.2196 -389.2196 -0.0020116474 -0.014479345 0.011674757 -0.0032303544 -389.2196 0 Loop time of 0.309221 on 1 procs for 294 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.219339247 -389.21960144 -389.21960144 Force two-norm initial, final = 0.251871 2.71369e-05 Force max component initial, final = 0.246769 1.74718e-05 Final line search alpha, max atom move = 1 1.74718e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25276 | 0.25276 | 0.25276 | 0.0 | 81.74 Neigh | 0.021373 | 0.021373 | 0.021373 | 0.0 | 6.91 Comm | 0.0093992 | 0.0093992 | 0.0093992 | 0.0 | 3.04 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.10 Other | | 0.02533 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1180973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180973 -389.22404 -389.22404 45.878985 -19.308464 25.657605 131.28782 -389.22404 0 1181000 -389.22412 -389.22412 -16.991969 -13.888067 -17.609084 -19.478757 -389.22412 0 1181100 -389.22415 -389.22415 -1.0029657 -1.5599816 -0.97039598 -0.47851951 -389.22415 0 1181200 -389.22415 -389.22415 -0.2490835 0.3213677 -0.41940471 -0.64921349 -389.22415 0 1181300 -389.22415 -389.22415 -0.11740075 0.10696809 -0.010322008 -0.44884835 -389.22415 0 1181400 -389.22415 -389.22415 -0.048007627 -0.047618962 -0.054647686 -0.041756232 -389.22415 0 1181500 -389.22415 -389.22415 0.00063313265 -0.00066833518 0.0029203607 -0.00035262755 -389.22415 0 1181600 -389.22415 -389.22415 1.0884685e-06 2.0839088e-06 4.0402987e-06 -2.8588021e-06 -389.22415 0 1181700 -389.22415 -389.22415 -8.6541017e-08 1.1917005e-07 -3.5961178e-07 -1.9181324e-08 -389.22415 0 1181774 -389.22415 -389.22415 -5.6557714e-09 -1.1649326e-09 -1.7844868e-08 2.0424861e-09 -389.22415 0 Loop time of 0.802175 on 1 procs for 801 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 = -389.224041885 -389.22414698 -389.22414698 Force two-norm initial, final = 0.16527 2.90417e-11 Force max component initial, final = 0.158418 2.15343e-11 Final line search alpha, max atom move = 1 2.15343e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69121 | 0.69121 | 0.69121 | 0.0 | 86.17 Neigh | 0.017415 | 0.017415 | 0.017415 | 0.0 | 2.17 Comm | 0.023265 | 0.023265 | 0.023265 | 0.0 | 2.90 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.10 Other | | 0.06935 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1181774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181774 -389.23731 -389.23731 8.1782276 -61.798944 28.172199 58.161427 -389.23731 0 1181800 -389.23746 -389.23746 0.41449643 0.15900279 0.65299806 0.43148845 -389.23746 0 1181900 -389.23747 -389.23747 -0.22012352 -0.09251263 -0.35652427 -0.21133367 -389.23747 0 1182000 -389.23747 -389.23747 -0.0080261431 -0.0075940398 -0.0094346548 -0.0070497348 -389.23747 0 1182100 -389.23747 -389.23747 -0.014634826 -0.062183277 0.018384218 -0.00010541814 -389.23747 0 1182149 -389.23747 -389.23747 -6.6928027e-05 0.0014673012 0.0019876053 -0.0036556906 -389.23747 0 Loop time of 0.383808 on 1 procs for 375 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 = -389.237314352 -389.237465192 -389.237465192 Force two-norm initial, final = 0.116649 6.62024e-06 Force max component initial, final = 0.0745748 4.41112e-06 Final line search alpha, max atom move = 1 4.41112e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33146 | 0.33146 | 0.33146 | 0.0 | 86.36 Neigh | 0.0073738 | 0.0073738 | 0.0073738 | 0.0 | 1.92 Comm | 0.01074 | 0.01074 | 0.01074 | 0.0 | 2.80 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.10 Other | | 0.03377 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1182149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182149 -389.25812 -389.25812 -24.652042 -95.248953 30.803781 -9.5109545 -389.25812 0 1182200 -389.25844 -389.25844 -0.26817259 3.1777853 1.4937091 -5.4760122 -389.25844 0 1182300 -389.25844 -389.25844 -0.17416556 -0.15365417 -0.19885992 -0.1699826 -389.25844 0 1182400 -389.25844 -389.25844 -0.00023325845 0.049449242 -0.045725485 -0.0044235327 -389.25844 0 1182500 -389.25844 -389.25844 0.00085461564 -0.0006078316 -0.00060327287 0.0037749514 -389.25844 0 1182600 -389.25844 -389.25844 1.4187425e-05 5.426793e-05 3.426734e-05 -4.5972995e-05 -389.25844 0 1182653 -389.25844 -389.25844 7.4887915e-08 -1.7108813e-06 -5.757581e-07 2.5113031e-06 -389.25844 0 Loop time of 0.478488 on 1 procs for 504 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.258115477 -389.258437964 -389.258437964 Force two-norm initial, final = 0.135641 3.7442e-09 Force max component initial, final = 0.114939 3.03028e-09 Final line search alpha, max atom move = 1 3.03028e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41568 | 0.41568 | 0.41568 | 0.0 | 86.87 Neigh | 0.0071619 | 0.0071619 | 0.0071619 | 0.0 | 1.50 Comm | 0.01359 | 0.01359 | 0.01359 | 0.0 | 2.84 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.09 Other | | 0.04153 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1182653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182653 -389.28488 -389.28488 -50.877311 -117.37869 32.363594 -67.616838 -389.28488 0 1182700 -389.28537 -389.28537 2.0935103 2.7268651 1.8037811 1.7498846 -389.28537 0 1182800 -389.28538 -389.28538 2.1184675 3.46918 0.23809162 2.6481308 -389.28538 0 1182900 -389.28538 -389.28538 1.610154 1.8864737 0.52075355 2.4232347 -389.28538 0 1183000 -389.28539 -389.28539 1.2169583 1.4642984 1.475213 0.71136331 -389.28539 0 1183098 -389.28539 -389.28539 0.065562788 0.081037067 0.063093681 0.052557618 -389.28539 0 Loop time of 0.46606 on 1 procs for 445 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.284877877 -389.285388167 -389.285388167 Force two-norm initial, final = 0.182671 0.000139516 Force max component initial, final = 0.141634 9.77879e-05 Final line search alpha, max atom move = 1 9.77879e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40871 | 0.40871 | 0.40871 | 0.0 | 87.69 Neigh | 0.0028076 | 0.0028076 | 0.0028076 | 0.0 | 0.60 Comm | 0.01257 | 0.01257 | 0.01257 | 0.0 | 2.70 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.10 Other | | 0.04144 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1183098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183098 -389.31524 -389.31524 -68.437538 -126.23803 32.579268 -111.65386 -389.31524 0 1183100 -389.31527 -389.31527 -20.798869 -2.140205 -57.177501 -3.0789028 -389.31527 0 1183200 -389.31585 -389.31585 -1.2976956 -0.90945004 -2.587379 -0.39625781 -389.31585 0 1183300 -389.31585 -389.31585 -0.93890213 -0.66726225 -2.193308 0.043863924 -389.31585 0 1183400 -389.31585 -389.31585 -0.7793796 -0.76725633 -1.676411 0.10552855 -389.31585 0 1183500 -389.31585 -389.31585 -0.0073436338 0.004080133 0.00023186842 -0.026342903 -389.31585 0 1183536 -389.31585 -389.31585 0.0085375634 -0.018842681 0.020506055 0.023949316 -389.31585 0 Loop time of 0.417842 on 1 procs for 438 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 = -389.315235843 -389.3158534 -389.3158534 Force two-norm initial, final = 0.220436 4.4785e-05 Force max component initial, final = 0.152306 2.88944e-05 Final line search alpha, max atom move = 1 2.88944e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3493 | 0.3493 | 0.3493 | 0.0 | 83.60 Neigh | 0.021273 | 0.021273 | 0.021273 | 0.0 | 5.09 Comm | 0.012568 | 0.012568 | 0.012568 | 0.0 | 3.01 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.09 Other | | 0.03423 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1183536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183536 -389.34596 -389.34596 -75.033818 -120.1832 31.667955 -136.58621 -389.34596 0 1183600 -389.34654 -389.34654 -0.4655381 1.6566992 -5.25471 2.2013966 -389.34654 0 1183700 -389.34655 -389.34655 0.070586995 -0.14677385 0.30544109 0.053093743 -389.34655 0 1183733 -389.34655 -389.34655 0.017083158 0.049775903 0.009663081 -0.0081895091 -389.34655 0 Loop time of 0.192152 on 1 procs for 197 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 = -389.345962066 -389.346551542 -389.346551542 Force two-norm initial, final = 0.233921 0.000107711 Force max component initial, final = 0.164768 6.00455e-05 Final line search alpha, max atom move = 1 6.00455e-05 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15906 | 0.15906 | 0.15906 | 0.0 | 82.78 Neigh | 0.011874 | 0.011874 | 0.011874 | 0.0 | 6.18 Comm | 0.0056248 | 0.0056248 | 0.0056248 | 0.0 | 2.93 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.09 Other | | 0.01539 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1183733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183733 -389.37312 -389.37312 -70.774431 -101.52946 30.593977 -141.3878 -389.37312 0 1183800 -389.37355 -389.37355 4.8982338 3.8819627 6.8400347 3.9727039 -389.37355 0 1183900 -389.37356 -389.37356 0.043473395 0.21290342 0.028821013 -0.11130424 -389.37356 0 1184000 -389.37356 -389.37356 0.075429423 0.073298975 0.038993565 0.11399573 -389.37356 0 1184100 -389.37356 -389.37356 -0.001117824 -0.002217284 -0.0016055585 0.00046937036 -389.37356 0 1184200 -389.37356 -389.37356 3.5860357e-05 5.4317898e-05 -0.00018848856 0.00024175173 -389.37356 0 1184300 -389.37356 -389.37356 2.854622e-07 3.1007349e-07 2.5977072e-07 2.8654238e-07 -389.37356 0 1184400 -389.37356 -389.37356 7.4553311e-09 6.5871406e-09 8.0130334e-09 7.7658192e-09 -389.37356 0 1184407 -389.37356 -389.37356 4.1827845e-09 4.287971e-09 1.5882647e-09 6.6721179e-09 -389.37356 0 Loop time of 0.685736 on 1 procs for 674 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 = -389.373121957 -389.373562765 -389.373562765 Force two-norm initial, final = 0.221201 1.17126e-11 Force max component initial, final = 0.170536 8.04783e-12 Final line search alpha, max atom move = 1 8.04783e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58793 | 0.58793 | 0.58793 | 0.0 | 85.74 Neigh | 0.017998 | 0.017998 | 0.017998 | 0.0 | 2.62 Comm | 0.019971 | 0.019971 | 0.019971 | 0.0 | 2.91 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.09 Other | | 0.05906 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1184407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184407 -389.39245 -389.39245 -56.556645 -75.050031 31.416721 -126.03662 -389.39245 0 1184500 -389.39268 -389.39268 -1.3932767 -4.2035173 -1.2989631 1.3226503 -389.39268 0 1184600 -389.39268 -389.39268 -0.98371386 -1.5861944 -0.24253654 -1.1224107 -389.39268 0 1184700 -389.39268 -389.39268 -0.65393934 -0.53530464 0.22188796 -1.6484014 -389.39268 0 1184800 -389.39269 -389.39269 0.20003873 0.20543315 0.20151022 0.19317281 -389.39269 0 1184900 -389.39269 -389.39269 0.055057821 0.08515805 0.043396993 0.03661842 -389.39269 0 1184970 -389.39269 -389.39269 -0.0068087787 -0.0051795908 -0.02097548 0.0057287347 -389.39269 0 Loop time of 0.537392 on 1 procs for 563 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 = -389.392450535 -389.392685779 -389.392685779 Force two-norm initial, final = 0.185138 2.71895e-05 Force max component initial, final = 0.152 2.52912e-05 Final line search alpha, max atom move = 1 2.52912e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46416 | 0.46416 | 0.46416 | 0.0 | 86.37 Neigh | 0.011069 | 0.011069 | 0.011069 | 0.0 | 2.06 Comm | 0.015222 | 0.015222 | 0.015222 | 0.0 | 2.83 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.10 Other | | 0.04632 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 1184970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184970 -389.39985 -389.39985 -33.207823 -45.927866 37.350606 -91.046209 -389.39985 0 1185000 -389.3999 -389.3999 -4.5482438 10.990331 -16.081377 -8.5536852 -389.3999 0 1185100 -389.39991 -389.39991 -0.018373356 -0.16633793 -0.072855283 0.18407315 -389.39991 0 1185200 -389.39991 -389.39991 -0.0010567117 0.0094913275 -0.020562097 0.007900634 -389.39991 0 1185300 -389.39991 -389.39991 0.04844201 0.034258053 0.064395855 0.046672122 -389.39991 0 1185400 -389.39991 -389.39991 -0.00014497012 -0.00012841313 -0.00014975655 -0.00015674069 -389.39991 0 1185500 -389.39991 -389.39991 -2.8610305e-07 -3.1089683e-07 2.5395325e-07 -8.0136556e-07 -389.39991 0 1185600 -389.39991 -389.39991 -5.7034084e-08 -8.8481496e-09 -1.4116743e-07 -2.108667e-08 -389.39991 0 1185661 -389.39991 -389.39991 1.2950484e-09 -7.4260214e-10 2.4501047e-09 2.1776426e-09 -389.39991 0 Loop time of 0.646563 on 1 procs for 691 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 = -389.39984972 -389.399914736 -389.399914736 Force two-norm initial, final = 0.131727 7.08726e-12 Force max component initial, final = 0.10979 2.95408e-12 Final line search alpha, max atom move = 1 2.95408e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56304 | 0.56304 | 0.56304 | 0.0 | 87.08 Neigh | 0.0086339 | 0.0086339 | 0.0086339 | 0.0 | 1.34 Comm | 0.018088 | 0.018088 | 0.018088 | 0.0 | 2.80 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.10 Other | | 0.05605 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 : 1185661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185661 -389.39197 -389.39197 -4.0901981 -21.900061 48.379182 -38.749715 -389.39197 0 1185700 -389.39201 -389.39201 -0.75397055 -0.22732469 -0.30656431 -1.7280226 -389.39201 0 1185800 -389.39201 -389.39201 -0.014565022 0.012213737 0.04240436 -0.098313162 -389.39201 0 1185900 -389.39201 -389.39201 -0.00072268986 0.004701506 -0.030126503 0.023256927 -389.39201 0 1186000 -389.39201 -389.39201 0.025262634 0.031523476 0.017039418 0.027225007 -389.39201 0 1186100 -389.39201 -389.39201 9.7140611e-07 -4.55393e-05 4.5810673e-05 2.642846e-06 -389.39201 0 1186200 -389.39201 -389.39201 -7.1025989e-08 -7.7824245e-08 -7.7360253e-08 -5.7893468e-08 -389.39201 0 1186259 -389.39201 -389.39201 -5.7689059e-10 7.8982678e-09 -1.5573153e-08 5.9442135e-09 -389.39201 0 Loop time of 0.572702 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39197465 -389.392013697 -389.392013697 Force two-norm initial, final = 0.0823761 2.57238e-11 Force max component initial, final = 0.0583357 1.87764e-11 Final line search alpha, max atom move = 1 1.87764e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49946 | 0.49946 | 0.49946 | 0.0 | 87.21 Neigh | 0.0054431 | 0.0054431 | 0.0054431 | 0.0 | 0.95 Comm | 0.015817 | 0.015817 | 0.015817 | 0.0 | 2.76 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.10 Other | | 0.0513 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1186259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186259 -389.36687 -389.36687 29.999725 -3.3265187 63.738788 29.586905 -389.36687 0 1186300 -389.36714 -389.36714 1.1233021 0.82732853 1.4355886 1.1069891 -389.36714 0 1186400 -389.36714 -389.36714 -0.24714412 -0.059828609 -0.42481827 -0.25678547 -389.36714 0 1186500 -389.36714 -389.36714 -0.42218707 -0.36990984 -0.49744391 -0.39920747 -389.36714 0 1186600 -389.36714 -389.36714 -0.12829996 -0.14025612 -0.17721668 -0.067427091 -389.36714 0 1186700 -389.36714 -389.36714 0.00025046645 0.0083860273 0.0061110104 -0.013745638 -389.36714 0 1186800 -389.36714 -389.36714 -0.00029329182 -0.00012735633 -0.00035912706 -0.00039339207 -389.36714 0 1186900 -389.36714 -389.36714 2.6460842e-07 -3.5728884e-07 6.2628686e-07 5.2482724e-07 -389.36714 0 1186997 -389.36714 -389.36714 4.5699302e-08 7.8085467e-09 -7.8535758e-09 1.3714294e-07 -389.36714 0 Loop time of 0.692961 on 1 procs for 738 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 = -389.366872115 -389.367139629 -389.367139629 Force two-norm initial, final = 0.102458 2.42831e-10 Force max component initial, final = 0.076856 1.65372e-10 Final line search alpha, max atom move = 1 1.65372e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60843 | 0.60843 | 0.60843 | 0.0 | 87.80 Neigh | 0.0022762 | 0.0022762 | 0.0022762 | 0.0 | 0.33 Comm | 0.020308 | 0.020308 | 0.020308 | 0.0 | 2.93 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.10 Other | | 0.06115 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1186997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186997 -389.32453 -389.32453 71.893141 18.375926 82.055651 115.24785 -389.32453 0 1187000 -389.32469 -389.32469 313.127 306.38571 297.26017 335.73511 -389.32469 0 1187100 -389.3254 -389.3254 0.60272226 -0.063294639 2.9411073 -1.0696459 -389.3254 0 1187200 -389.3254 -389.3254 -0.72082494 -1.414804 -0.48961599 -0.25805485 -389.3254 0 1187300 -389.3254 -389.3254 -0.4080967 -0.41814064 -0.45505955 -0.35108991 -389.3254 0 1187400 -389.3254 -389.3254 0.016624813 0.076832616 -0.23319876 0.20624058 -389.3254 0 1187500 -389.3254 -389.3254 0.017155828 0.019254136 0.0043167837 0.027896565 -389.3254 0 1187600 -389.3254 -389.3254 0.0001938345 -5.5853427e-06 0.00094590257 -0.00035881373 -389.3254 0 1187700 -389.3254 -389.3254 1.4295683e-06 2.3876875e-06 -1.8365457e-05 2.0266474e-05 -389.3254 0 1187800 -389.3254 -389.3254 -2.50194e-08 -2.7352405e-07 2.6980288e-07 -7.1337023e-08 -389.3254 0 1187869 -389.3254 -389.3254 2.764559e-09 2.1307122e-08 -1.2753612e-09 -1.1738084e-08 -389.3254 0 Loop time of 0.85714 on 1 procs for 872 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 = -389.324528954 -389.3254027 -389.3254027 Force two-norm initial, final = 0.196869 3.08429e-11 Force max component initial, final = 0.138974 2.57001e-11 Final line search alpha, max atom move = 1 2.57001e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74381 | 0.74381 | 0.74381 | 0.0 | 86.78 Neigh | 0.012564 | 0.012564 | 0.012564 | 0.0 | 1.47 Comm | 0.023644 | 0.023644 | 0.023644 | 0.0 | 2.76 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.03 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.10 Other | | 0.07607 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1187869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187869 -389.26727 -389.26727 123.53638 54.529249 101.1975 214.8824 -389.26727 0 1187900 -389.2691 -389.2691 9.7847998 24.738423 3.1821138 1.4338624 -389.2691 0 1188000 -389.26926 -389.26926 -5.1605166 -8.73485 -3.3655012 -3.3811986 -389.26926 0 1188100 -389.26926 -389.26926 -0.021243358 -0.65758537 -0.18868475 0.78254005 -389.26926 0 1188200 -389.26926 -389.26926 -0.031383285 0.28328706 -0.036680871 -0.34075604 -389.26926 0 1188300 -389.26926 -389.26926 -0.0061390455 -0.018093742 0.021125395 -0.021448789 -389.26926 0 1188400 -389.26926 -389.26926 0.00075152706 0.000690297 0.00069220127 0.00087208292 -389.26926 0 1188500 -389.26926 -389.26926 -2.0799686e-05 -1.9213419e-05 -3.5568136e-05 -7.6175044e-06 -389.26926 0 1188600 -389.26926 -389.26926 -5.275744e-08 4.8693302e-06 -8.9234281e-06 3.8958256e-06 -389.26926 0 1188700 -389.26926 -389.26926 5.7035784e-09 7.6023072e-09 3.4903054e-09 6.0181227e-09 -389.26926 0 1188712 -389.26926 -389.26926 1.1271774e-09 -5.2052849e-11 1.9785806e-10 3.2357269e-09 -389.26926 0 Loop time of 0.845394 on 1 procs for 843 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 = -389.267273021 -389.269255937 -389.269255937 Force two-norm initial, final = 0.323305 6.63856e-12 Force max component initial, final = 0.25916 3.90244e-12 Final line search alpha, max atom move = 1 3.90244e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71471 | 0.71471 | 0.71471 | 0.0 | 84.54 Neigh | 0.031581 | 0.031581 | 0.031581 | 0.0 | 3.74 Comm | 0.024579 | 0.024579 | 0.024579 | 0.0 | 2.91 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.10 Other | | 0.07355 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1188712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188712 -389.20016 -389.20016 181.0538 104.21514 118.3886 320.55764 -389.20016 0 1188800 -389.20377 -389.20377 1.2012733 1.3517981 -5.2537186 7.5057405 -389.20377 0 1188900 -389.2038 -389.2038 1.8247513 1.4187189 3.2655009 0.79003405 -389.2038 0 1189000 -389.2038 -389.2038 1.3747901 0.59851889 2.0391233 1.4867281 -389.2038 0 1189100 -389.20381 -389.20381 -0.2064716 0.030255921 -0.6159396 -0.033731133 -389.20381 0 1189200 -389.20381 -389.20381 0.1985144 0.28938919 0.12581244 0.18034156 -389.20381 0 1189300 -389.20381 -389.20381 -0.043008246 -0.17957052 -0.012403239 0.062949024 -389.20381 0 1189400 -389.20381 -389.20381 -7.6285763e-07 -0.041178564 0.0062613573 0.034914918 -389.20381 0 1189500 -389.20381 -389.20381 0.0001264811 -0.0018065366 0.00066964812 0.0015163318 -389.20381 0 1189600 -389.20381 -389.20381 0.00013304759 3.4306869e-05 8.1074409e-05 0.0002837615 -389.20381 0 1189700 -389.20381 -389.20381 2.8571588e-08 3.74712e-07 1.0617372e-07 -3.9517096e-07 -389.20381 0 1189800 -389.20381 -389.20381 1.8389182e-08 5.3345593e-08 -6.9747474e-08 7.1569426e-08 -389.20381 0 1189893 -389.20381 -389.20381 -1.6054803e-09 -6.2040503e-10 -4.1802973e-09 -1.5738561e-11 -389.20381 0 Loop time of 1.20596 on 1 procs for 1181 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 = -389.200163344 -389.203810065 -389.203810065 Force two-norm initial, final = 0.463686 8.24304e-12 Force max component initial, final = 0.386713 5.04449e-12 Final line search alpha, max atom move = 1 5.04449e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 85.16 Neigh | 0.037707 | 0.037707 | 0.037707 | 0.0 | 3.13 Comm | 0.034515 | 0.034515 | 0.034515 | 0.0 | 2.86 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.10 Other | | 0.1054 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 81 Dangerous builds = 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 : 1189893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189893 -389.13079 -389.13079 238.61011 163.18213 130.48531 422.1629 -389.13079 0 1189900 -389.13434 -389.13434 -31.849993 2.0412384 22.763732 -120.35495 -389.13434 0 1190000 -389.13653 -389.13653 -0.89109441 -0.23147296 -1.3802342 -1.0615761 -389.13653 0 1190100 -389.13654 -389.13654 -0.56456097 -0.10742006 -0.66081817 -0.92544467 -389.13654 0 1190200 -389.13654 -389.13654 -0.68019368 -1.8577425 0.21404452 -0.39688302 -389.13654 0 1190300 -389.13654 -389.13654 -0.082947251 -0.13586625 -0.099641913 -0.013333595 -389.13654 0 1190400 -389.13654 -389.13654 0.014969374 0.0054131401 0.028996204 0.010498777 -389.13654 0 1190500 -389.13654 -389.13654 1.2481959e-05 -2.3531143e-05 5.5157105e-06 5.5461308e-05 -389.13654 0 1190568 -389.13654 -389.13654 9.4183979e-06 4.804785e-05 -9.1417356e-05 7.16247e-05 -389.13654 0 Loop time of 0.68086 on 1 procs for 675 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 = -389.130790026 -389.136541195 -389.136541195 Force two-norm initial, final = 0.602851 1.54877e-07 Force max component initial, final = 0.509495 1.10382e-07 Final line search alpha, max atom move = 1 1.10382e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57206 | 0.57206 | 0.57206 | 0.0 | 84.02 Neigh | 0.030996 | 0.030996 | 0.030996 | 0.0 | 4.55 Comm | 0.019733 | 0.019733 | 0.019733 | 0.0 | 2.90 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.10 Other | | 0.05729 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 75 Dangerous builds = 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 : 1190568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190568 -389.06822 -389.06822 289.16901 225.56108 134.51022 507.43572 -389.06822 0 1190600 -389.07547 -389.07547 -50.925267 -32.215028 -101.78447 -18.776307 -389.07547 0 1190700 -389.07604 -389.07604 -10.42154 -10.866829 -12.654085 -7.7437067 -389.07604 0 1190800 -389.07611 -389.07611 0.62813374 1.4697565 1.027725 -0.61308024 -389.07611 0 1190900 -389.07611 -389.07611 0.24089078 0.31538892 0.043956625 0.3633268 -389.07611 0 1191000 -389.07611 -389.07611 0.0050495197 0.0020440824 0.0099790762 0.0031254005 -389.07611 0 1191100 -389.07611 -389.07611 -0.0014470827 -0.0014969895 -0.0012944449 -0.0015498137 -389.07611 0 1191200 -389.07611 -389.07611 4.1548371e-05 0.00011500645 -7.7438804e-06 1.7382542e-05 -389.07611 0 1191300 -389.07611 -389.07611 6.8902122e-09 2.6740196e-07 -2.508978e-07 4.1664764e-09 -389.07611 0 1191377 -389.07611 -389.07611 -4.6879778e-08 -4.953559e-08 -6.2738062e-08 -2.8365682e-08 -389.07611 0 Loop time of 0.824091 on 1 procs for 809 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 = -389.06822219 -389.076110546 -389.076110546 Force two-norm initial, final = 0.723894 1.03144e-10 Force max component initial, final = 0.612757 7.58137e-11 Final line search alpha, max atom move = 1 7.58137e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68168 | 0.68168 | 0.68168 | 0.0 | 82.72 Neigh | 0.048191 | 0.048191 | 0.048191 | 0.0 | 5.85 Comm | 0.02409 | 0.02409 | 0.02409 | 0.0 | 2.92 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.09 Other | | 0.0692 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1191377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191377 -389.02088 -389.02088 324.21946 282.00262 128.47595 562.1798 -389.02088 0 1191400 -389.02844 -389.02844 -81.072738 -95.372992 16.622481 -164.4677 -389.02844 0 1191500 -389.03004 -389.03004 37.539625 44.897912 30.87417 36.846791 -389.03004 0 1191600 -389.03016 -389.03016 -2.9528114 -3.6344381 -1.3605999 -3.8633961 -389.03016 0 1191700 -389.03016 -389.03016 -0.28352732 -0.32877701 -0.27626817 -0.24553678 -389.03016 0 1191800 -389.03016 -389.03016 -0.69100731 -0.56704664 -0.65747786 -0.84849743 -389.03016 0 1191900 -389.03016 -389.03016 -0.078424548 -0.097945353 -0.093909173 -0.043419119 -389.03016 0 1191990 -389.03016 -389.03016 -0.035177143 -0.021284336 -0.056931229 -0.027315863 -389.03016 0 Loop time of 0.628007 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020879869 -389.030161487 -389.030161487 Force two-norm initial, final = 0.806922 9.60016e-05 Force max component initial, final = 0.67936 6.88611e-05 Final line search alpha, max atom move = 1 6.88611e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51267 | 0.51267 | 0.51267 | 0.0 | 81.63 Neigh | 0.044232 | 0.044232 | 0.044232 | 0.0 | 7.04 Comm | 0.018986 | 0.018986 | 0.018986 | 0.0 | 3.02 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.10 Other | | 0.05134 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191990 -389.04288 -389.04288 -159.03698 -51.634007 -143.02825 -282.44869 -389.04288 0 1192000 -389.04384 -389.04384 36.790369 -94.606698 -47.104008 252.08181 -389.04384 0 1192100 -389.04456 -389.04456 -25.520588 -17.137735 -11.513 -47.91103 -389.04456 0 1192200 -389.04457 -389.04457 1.2224704 0.7253861 1.96935 0.97267519 -389.04457 0 1192300 -389.04457 -389.04457 0.0015256123 -0.023446726 0.014768844 0.01325472 -389.04457 0 1192400 -389.04457 -389.04457 -6.8250508e-05 2.0066172e-06 -0.00017411997 -3.2638174e-05 -389.04457 0 1192500 -389.04457 -389.04457 -4.5484005e-07 -5.590556e-07 -4.1534545e-07 -3.9011912e-07 -389.04457 0 1192600 -389.04457 -389.04457 2.5257376e-08 1.2750292e-08 4.1151128e-08 2.1870707e-08 -389.04457 0 1192641 -389.04457 -389.04457 -2.2836471e-09 -1.1479748e-09 -7.2455599e-09 1.5425935e-09 -389.04457 0 Loop time of 0.656836 on 1 procs for 651 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 = -389.042882649 -389.044573778 -389.044573778 Force two-norm initial, final = 0.396271 1.26466e-11 Force max component initial, final = 0.341611 8.76046e-12 Final line search alpha, max atom move = 1 8.76046e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5411 | 0.5411 | 0.5411 | 0.0 | 82.38 Neigh | 0.041455 | 0.041455 | 0.041455 | 0.0 | 6.31 Comm | 0.019777 | 0.019777 | 0.019777 | 0.0 | 3.01 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.10 Other | | 0.05373 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192641 -389.00229 -389.00229 319.71472 305.53928 101.16132 552.44355 -389.00229 0 1192700 -389.01043 -389.01043 12.746166 -0.41385144 -60.149546 98.801897 -389.01043 0 1192800 -389.01084 -389.01084 -0.27563093 -0.16361379 -0.17719006 -0.48608895 -389.01084 0 1192900 -389.01084 -389.01084 -0.73226839 -0.13421609 -1.2925903 -0.76999878 -389.01084 0 1193000 -389.01085 -389.01085 -0.2231931 -0.47429131 0.2375779 -0.4328659 -389.01085 0 1193100 -389.01085 -389.01085 -0.54608838 -0.97275604 -0.15771386 -0.50779522 -389.01085 0 1193200 -389.01085 -389.01085 -0.16071726 -0.18576236 -0.16953765 -0.12685178 -389.01085 0 1193300 -389.01085 -389.01085 -0.28462287 -0.33185548 -0.43456808 -0.087445059 -389.01085 0 1193400 -389.01085 -389.01085 -0.032561132 0.079941599 0.023537208 -0.2011622 -389.01085 0 1193500 -389.01085 -389.01085 0.0010283228 0.0031016288 0.00012132999 -0.00013799043 -389.01085 0 1193600 -389.01085 -389.01085 -4.8631845e-06 4.7471638e-06 9.6223689e-06 -2.8959086e-05 -389.01085 0 1193700 -389.01085 -389.01085 1.3016587e-07 6.5026369e-06 -1.3605906e-05 7.4937663e-06 -389.01085 0 1193800 -389.01085 -389.01085 -1.3678929e-08 2.6912076e-08 -5.5646558e-08 -1.2302304e-08 -389.01085 0 1193845 -389.01085 -389.01085 -7.9697097e-10 -1.4631474e-09 7.4803918e-09 -8.4081573e-09 -389.01085 0 Loop time of 1.19056 on 1 procs for 1204 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 = -389.002286461 -389.010846982 -389.010846982 Force two-norm initial, final = 0.799438 1.43799e-11 Force max component initial, final = 0.667895 1.01651e-11 Final line search alpha, max atom move = 1 1.01651e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.02 | 1.02 | 1.02 | 0.0 | 85.67 Neigh | 0.034207 | 0.034207 | 0.034207 | 0.0 | 2.87 Comm | 0.033571 | 0.033571 | 0.033571 | 0.0 | 2.82 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.09 Other | | 0.1014 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 73 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193845 -388.98697 -388.98697 310.69576 322.69397 81.960254 527.43305 -388.98697 0 1193900 -388.99393 -388.99393 -2.8157269 -6.387121 -6.4181258 4.3580662 -388.99393 0 1194000 -388.99423 -388.99423 -1.5618121 -4.2800369 -2.4372132 2.0318137 -388.99423 0 1194100 -388.99424 -388.99424 -0.068723173 -0.33367347 0.18021162 -0.052707666 -388.99424 0 1194200 -388.99424 -388.99424 0.0088622003 0.0087938443 0.0072513173 0.010541439 -388.99424 0 1194300 -388.99424 -388.99424 1.6577016e-05 -0.00072884021 -0.00062081294 0.0013993842 -388.99424 0 1194400 -388.99424 -388.99424 -5.7133242e-05 -7.3426017e-05 -9.0846612e-05 -7.1270979e-06 -388.99424 0 1194500 -388.99424 -388.99424 3.5767315e-07 5.0937235e-07 6.0870533e-07 -4.5058218e-08 -388.99424 0 1194551 -388.99424 -388.99424 3.4328927e-09 1.5411114e-10 1.5128693e-08 -4.9841264e-09 -388.99424 0 Loop time of 0.699307 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 = -388.986969536 -388.994237139 -388.994237139 Force two-norm initial, final = 0.775823 4.61004e-11 Force max component initial, final = 0.638197 1.83242e-11 Final line search alpha, max atom move = 1 1.83242e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57359 | 0.57359 | 0.57359 | 0.0 | 82.02 Neigh | 0.047105 | 0.047105 | 0.047105 | 0.0 | 6.74 Comm | 0.021193 | 0.021193 | 0.021193 | 0.0 | 3.03 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.09 Other | | 0.05665 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 109 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 : 1194551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194551 -388.98591 -388.98591 275.65591 307.85113 59.71955 459.39705 -388.98591 0 1194600 -388.99045 -388.99045 -54.223334 -139.0587 47.393138 -71.004443 -388.99045 0 1194700 -388.99093 -388.99093 -1.5302211 -1.9158609 2.1176149 -4.7924171 -388.99093 0 1194800 -388.99093 -388.99093 0.94217821 -0.067356819 1.4399643 1.4539272 -388.99093 0 1194900 -388.99093 -388.99093 0.49234463 0.37256258 1.1179468 -0.013475492 -388.99093 0 1195000 -388.99093 -388.99093 -0.055040219 -0.084889828 0.038654006 -0.11888484 -388.99093 0 1195100 -388.99093 -388.99093 -0.011855477 -0.011795239 -0.016502416 -0.0072687764 -388.99093 0 1195200 -388.99093 -388.99093 -0.012174487 -0.0098368253 -0.020301876 -0.0063847597 -388.99093 0 1195300 -388.99093 -388.99093 -0.00033797707 -0.00017601919 -0.00040822112 -0.0004296909 -388.99093 0 1195400 -388.99093 -388.99093 -1.6171073e-07 3.194438e-06 -3.9736423e-07 -3.282206e-06 -388.99093 0 1195500 -388.99093 -388.99093 -1.3143443e-08 -5.3675009e-09 -4.0546264e-09 -3.0008202e-08 -388.99093 0 1195528 -388.99093 -388.99093 1.501283e-10 4.8309341e-10 -4.3401274e-10 4.0130422e-10 -388.99093 0 Loop time of 0.987351 on 1 procs for 977 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 = -388.985909982 -388.990932325 -388.990932325 Force two-norm initial, final = 0.689145 1.90374e-12 Force max component initial, final = 0.556314 5.8527e-13 Final line search alpha, max atom move = 1 5.8527e-13 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8417 | 0.8417 | 0.8417 | 0.0 | 85.25 Neigh | 0.031017 | 0.031017 | 0.031017 | 0.0 | 3.14 Comm | 0.028552 | 0.028552 | 0.028552 | 0.0 | 2.89 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.10 Other | | 0.08491 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1195528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195528 -388.99246 -388.99246 220.31018 263.13645 37.479161 360.31494 -388.99246 0 1195600 -388.99513 -388.99513 -12.445654 -4.6894405 -31.468605 -1.1789155 -388.99513 0 1195700 -388.99527 -388.99527 -0.29849777 0.090073076 -0.12720867 -0.85835772 -388.99527 0 1195800 -388.99527 -388.99527 0.077797072 0.069478194 0.018837194 0.14507583 -388.99527 0 1195900 -388.99527 -388.99527 -0.0088223785 0.068524564 0.0059253091 -0.10091701 -388.99527 0 1196000 -388.99527 -388.99527 -8.9094601e-05 -7.212973e-05 -6.1125701e-05 -0.00013402837 -388.99527 0 1196100 -388.99527 -388.99527 -4.2076255e-07 -4.5062949e-07 -3.9048496e-07 -4.2117322e-07 -388.99527 0 1196175 -388.99527 -388.99527 2.4193984e-09 2.9219556e-09 -3.3351281e-10 4.6697524e-09 -388.99527 0 Loop time of 0.610569 on 1 procs for 647 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 = -388.992460555 -388.995266718 -388.995266718 Force two-norm initial, final = 0.55318 1.14746e-11 Force max component initial, final = 0.436616 5.65865e-12 Final line search alpha, max atom move = 1 5.65865e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50878 | 0.50878 | 0.50878 | 0.0 | 83.33 Neigh | 0.033682 | 0.033682 | 0.033682 | 0.0 | 5.52 Comm | 0.018197 | 0.018197 | 0.018197 | 0.0 | 2.98 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.09 Other | | 0.04923 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1196175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196175 -389.00074 -389.00074 153.686 197.2847 16.963083 246.81021 -389.00074 0 1196200 -389.00172 -389.00172 74.743963 59.565833 38.351191 126.31487 -389.00172 0 1196300 -389.00194 -389.00194 4.296182 2.6803588 7.3847575 2.8234296 -389.00194 0 1196400 -389.00195 -389.00195 -0.1353104 -0.19070575 -0.15261339 -0.062612068 -389.00195 0 1196500 -389.00195 -389.00195 -0.24501535 -0.37131832 -0.2320409 -0.13168681 -389.00195 0 1196600 -389.00195 -389.00195 -0.074535451 -0.034495485 0.034281776 -0.22339264 -389.00195 0 1196700 -389.00195 -389.00195 0.077293059 0.04804428 0.086027915 0.097806981 -389.00195 0 1196800 -389.00195 -389.00195 0.0018333823 0.026438691 -0.0041940372 -0.016744507 -389.00195 0 1196900 -389.00195 -389.00195 -0.017112755 -0.016557677 -0.017967102 -0.016813488 -389.00195 0 1197000 -389.00195 -389.00195 -1.8774293e-07 4.7980672e-06 -2.2004896e-06 -3.1608064e-06 -389.00195 0 1197100 -389.00195 -389.00195 1.3437901e-08 1.7241092e-08 -7.2983414e-09 3.0370951e-08 -389.00195 0 1197200 -389.00195 -389.00195 3.4335582e-09 1.6306414e-09 6.3360747e-09 2.3339585e-09 -389.00195 0 1197255 -389.00195 -389.00195 1.2513634e-09 2.4373602e-09 2.0764844e-09 -7.5975445e-10 -389.00195 0 Loop time of 1.04708 on 1 procs for 1080 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 = -389.000735939 -389.001949832 -389.001949832 Force two-norm initial, final = 0.390064 4.38592e-12 Force max component initial, final = 0.299221 2.95542e-12 Final line search alpha, max atom move = 1 2.95542e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.901 | 0.901 | 0.901 | 0.0 | 86.05 Neigh | 0.026673 | 0.026673 | 0.026673 | 0.0 | 2.55 Comm | 0.029375 | 0.029375 | 0.029375 | 0.0 | 2.81 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.09 Other | | 0.08884 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1197255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197255 -389.0069 -389.0069 82.741404 119.27229 -1.5705321 130.52245 -389.0069 0 1197300 -389.0072 -389.0072 -7.4486908 -0.70128305 1.1095251 -22.754314 -389.0072 0 1197400 -389.00722 -389.00722 0.24435172 0.21851012 0.20407472 0.31047032 -389.00722 0 1197500 -389.00722 -389.00722 -0.22314212 -0.19300209 -0.14737491 -0.32904936 -389.00722 0 1197600 -389.00722 -389.00722 -0.044695368 -0.067619984 0.062547929 -0.12901405 -389.00722 0 1197700 -389.00722 -389.00722 -0.029778034 -0.040393057 -0.0066320702 -0.042308974 -389.00722 0 1197800 -389.00722 -389.00722 2.1105173e-05 5.9870593e-05 1.7397919e-05 -1.3952993e-05 -389.00722 0 1197900 -389.00722 -389.00722 9.8893839e-06 8.2019519e-06 1.3924005e-05 7.542195e-06 -389.00722 0 1197956 -389.00722 -389.00722 -7.8468576e-08 -1.896189e-07 1.8362476e-07 -2.2941158e-07 -389.00722 0 Loop time of 0.695193 on 1 procs for 701 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 = -389.006902466 -389.007217484 -389.007217484 Force two-norm initial, final = 0.217345 4.55862e-10 Force max component initial, final = 0.158289 2.78218e-10 Final line search alpha, max atom move = 1 2.78218e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59346 | 0.59346 | 0.59346 | 0.0 | 85.37 Neigh | 0.020531 | 0.020531 | 0.020531 | 0.0 | 2.95 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 2.81 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.10 Other | | 0.06081 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1197956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197956 -389.00901 -389.00901 10.950777 35.850746 -18.307304 15.308887 -389.00901 0 1198000 -389.00901 -389.00901 -0.48504008 -1.385243 -0.022611148 -0.047266112 -389.00901 0 1198100 -389.00901 -389.00901 0.06243445 0.11267647 0.091227024 -0.016600144 -389.00901 0 1198200 -389.00901 -389.00901 -0.024774536 -0.031284313 -0.010298915 -0.032740379 -389.00901 0 1198300 -389.00901 -389.00901 -0.00017798878 0.0028999389 0.00088700043 -0.0043209057 -389.00901 0 1198400 -389.00901 -389.00901 4.144568e-06 2.4382121e-06 2.2392143e-06 7.7562777e-06 -389.00901 0 1198500 -389.00901 -389.00901 -1.885026e-09 -7.2790128e-09 2.4537224e-10 1.3785626e-09 -389.00901 0 1198558 -389.00901 -389.00901 4.1169363e-09 5.6845387e-09 6.0136951e-09 6.5257498e-10 -389.00901 0 Loop time of 0.581316 on 1 procs for 602 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 = -389.00900919 -389.009012858 -389.009012858 Force two-norm initial, final = 0.0522912 1.13356e-11 Force max component initial, final = 0.0434844 7.29463e-12 Final line search alpha, max atom move = 1 7.29463e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51359 | 0.51359 | 0.51359 | 0.0 | 88.35 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.13 Comm | 0.015599 | 0.015599 | 0.015599 | 0.0 | 2.68 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.11 Other | | 0.05065 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1198558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198558 -389.00675 -389.00675 -58.678653 -47.252756 -34.071556 -94.711648 -389.00675 0 1198600 -389.00693 -389.00693 -3.1916507 -2.2651671 -3.8040692 -3.5057158 -389.00693 0 1198700 -389.00694 -389.00694 0.089175757 0.092930103 0.076043324 0.098553845 -389.00694 0 1198800 -389.00694 -389.00694 -0.015155239 0.036863205 -0.069728618 -0.012600303 -389.00694 0 1198900 -389.00694 -389.00694 -0.00019869514 -0.00018838807 -0.0002430156 -0.00016468174 -389.00694 0 1199000 -389.00694 -389.00694 -3.3816156e-07 -2.9056489e-07 -3.9091161e-07 -3.330082e-07 -389.00694 0 1199100 -389.00694 -389.00694 2.5225225e-09 -3.3234563e-09 -1.8992251e-09 1.2790249e-08 -389.00694 0 1199180 -389.00694 -389.00694 4.9515467e-10 1.2718995e-09 1.7792412e-09 -1.5656767e-09 -389.00694 0 Loop time of 0.639206 on 1 procs for 622 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 = -389.006745539 -389.006944166 -389.006944166 Force two-norm initial, final = 0.138119 4.4503e-12 Force max component initial, final = 0.114881 2.15786e-12 Final line search alpha, max atom move = 1 2.15786e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5519 | 0.5519 | 0.5519 | 0.0 | 86.34 Neigh | 0.01405 | 0.01405 | 0.01405 | 0.0 | 2.20 Comm | 0.01777 | 0.01777 | 0.01777 | 0.0 | 2.78 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.10 Other | | 0.0547 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1199180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199180 -389.00138 -389.00138 -126.27792 -127.4316 -49.882241 -201.51991 -389.00138 0 1199200 -389.00207 -389.00207 2.0217786 -13.857087 -29.005965 48.928388 -389.00207 0 1199300 -389.00227 -389.00227 -0.023271351 3.4340084 -0.24132881 -3.2624936 -389.00227 0 1199400 -389.00227 -389.00227 0.77183933 0.64281754 0.58036387 1.0923366 -389.00227 0 1199500 -389.00227 -389.00227 0.41326456 0.55825944 0.53378992 0.14774432 -389.00227 0 1199587 -389.00227 -389.00227 -0.099832113 -0.12344929 -0.087459031 -0.088588019 -389.00227 0 Loop time of 0.418439 on 1 procs for 407 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 = -389.001375241 -389.00227038 -389.00227038 Force two-norm initial, final = 0.301765 0.000219148 Force max component initial, final = 0.244405 0.00014969 Final line search alpha, max atom move = 1 0.00014969 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34467 | 0.34467 | 0.34467 | 0.0 | 82.37 Neigh | 0.027073 | 0.027073 | 0.027073 | 0.0 | 6.47 Comm | 0.012545 | 0.012545 | 0.012545 | 0.0 | 3.00 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.09 Other | | 0.03369 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199587 -388.9958 -388.9958 -191.17322 -200.31054 -66.085761 -307.12335 -388.9958 0 1199600 -388.99729 -388.99729 103.7757 134.11979 89.851931 87.355368 -388.99729 0 1199700 -388.99795 -388.99795 7.134462 5.024175 18.604675 -2.225464 -388.99795 0 1199800 -388.99798 -388.99798 0.8040198 1.2340338 -0.15048912 1.3285148 -388.99798 0 1199900 -388.99798 -388.99798 0.017376248 0.02304093 0.0046540921 0.02443372 -388.99798 0 1199996 -388.99798 -388.99798 -0.00030499201 -0.0028104583 0.0054340294 -0.0035385472 -388.99798 0 Loop time of 0.440518 on 1 procs for 409 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 = -388.995801893 -388.997975565 -388.997975565 Force two-norm initial, final = 0.46138 8.64e-06 Force max component initial, final = 0.372383 6.5853e-06 Final line search alpha, max atom move = 1 6.5853e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35622 | 0.35622 | 0.35622 | 0.0 | 80.86 Neigh | 0.033994 | 0.033994 | 0.033994 | 0.0 | 7.72 Comm | 0.013253 | 0.013253 | 0.013253 | 0.0 | 3.01 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.09 Other | | 0.03655 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 1199996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199996 -388.99467 -388.99467 -252.6573 -262.14491 -83.453754 -412.37324 -388.99467 0 1200000 -388.99566 -388.99566 -429.15384 -243.51793 -910.49343 -133.45016 -388.99566 0 1200100 -388.99876 -388.99876 -0.14556485 5.0968107 -3.7684795 -1.7650258 -388.99876 0 1200200 -388.9988 -388.9988 0.24339628 0.30616787 0.043181227 0.38083973 -388.9988 0 1200300 -388.9988 -388.9988 -0.81925719 -0.79671447 -1.0903916 -0.57066545 -388.9988 0 1200400 -388.9988 -388.9988 -0.075888181 -0.056053007 -0.10831643 -0.063295108 -388.9988 0 1200500 -388.9988 -388.9988 0.00017878192 0.00010832337 0.00019812426 0.00022989813 -388.9988 0 1200600 -388.9988 -388.9988 4.5485855e-06 -3.841369e-06 1.8225996e-05 -7.3887082e-07 -388.9988 0 1200700 -388.9988 -388.9988 8.4273912e-09 -5.7172907e-08 3.4173101e-08 4.828198e-08 -388.9988 0 1200800 -388.9988 -388.9988 2.7252509e-08 3.3630883e-08 1.96203e-08 2.8506342e-08 -388.9988 0 1200850 -388.9988 -388.9988 1.9012703e-09 3.6021832e-09 2.1312046e-10 1.8885073e-09 -388.9988 0 Loop time of 0.860493 on 1 procs for 854 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 = -388.99466532 -388.998803896 -388.998803896 Force two-norm initial, final = 0.61409 9.109e-12 Force max component initial, final = 0.499787 4.36378e-12 Final line search alpha, max atom move = 1 4.36378e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72365 | 0.72365 | 0.72365 | 0.0 | 84.10 Neigh | 0.038948 | 0.038948 | 0.038948 | 0.0 | 4.53 Comm | 0.024714 | 0.024714 | 0.024714 | 0.0 | 2.87 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.10 Other | | 0.07217 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200850 -389.00418 -389.00418 -308.74953 -308.35036 -102.78735 -515.11089 -389.00418 0 1200900 -389.01039 -389.01039 -46.103295 -55.135091 -85.150992 1.9761965 -389.01039 0 1201000 -389.01088 -389.01088 1.7899657 2.8021497 1.6486614 0.9190861 -389.01088 0 1201100 -389.01089 -389.01089 0.021016225 -0.80536764 -0.51967875 1.3880951 -389.01089 0 1201200 -389.01089 -389.01089 0.0071423926 -0.11707362 -0.037950016 0.17645081 -389.01089 0 1201300 -389.01089 -389.01089 -0.13022647 -0.068103666 -0.027651698 -0.29492405 -389.01089 0 1201400 -389.01089 -389.01089 -0.0037257253 -0.040141957 -0.042192161 0.071156942 -389.01089 0 1201500 -389.01089 -389.01089 0.0018229869 0.037896796 0.050039489 -0.082467325 -389.01089 0 1201600 -389.01089 -389.01089 -0.0069394648 -0.0058753398 -0.0014881667 -0.013454888 -389.01089 0 1201700 -389.01089 -389.01089 -0.00012917798 -0.0020777988 0.0010710519 0.00061921297 -389.01089 0 1201800 -389.01089 -389.01089 7.8350039e-06 -8.6959132e-05 2.9207765e-05 8.1256379e-05 -389.01089 0 1201900 -389.01089 -389.01089 6.3389397e-07 -1.4465987e-06 3.6138614e-07 2.9868944e-06 -389.01089 0 1202000 -389.01089 -389.01089 3.5282123e-08 4.5665688e-08 3.9024452e-08 2.1156229e-08 -389.01089 0 1202016 -389.01089 -389.01089 -3.0308087e-09 2.1001524e-09 -9.4628435e-09 -1.729735e-09 -389.01089 0 Loop time of 1.20411 on 1 procs for 1166 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 = -389.00417703 -389.010888485 -389.010888485 Force two-norm initial, final = 0.75503 1.43232e-11 Force max component initial, final = 0.623931 1.14513e-11 Final line search alpha, max atom move = 1 1.14513e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0153 | 1.0153 | 1.0153 | 0.0 | 84.32 Neigh | 0.050614 | 0.050614 | 0.050614 | 0.0 | 4.20 Comm | 0.034926 | 0.034926 | 0.034926 | 0.0 | 2.90 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.10 Other | | 0.1019 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202016 -389.03104 -389.03104 -352.45406 -331.05756 -122.01469 -604.28992 -389.03104 0 1202100 -389.03987 -389.03987 48.651223 88.392871 14.861323 42.699475 -389.03987 0 1202200 -389.04025 -389.04025 -2.7405506 -3.3003401 -4.1444217 -0.77689007 -389.04025 0 1202300 -389.04026 -389.04026 -2.9002533 -1.4513197 -2.3052158 -4.9442243 -389.04026 0 1202400 -389.04026 -389.04026 0.0059783811 0.26771769 0.062652605 -0.31243515 -389.04026 0 1202500 -389.04026 -389.04026 0.020600951 0.0077398707 0.036060674 0.018002308 -389.04026 0 1202600 -389.04026 -389.04026 0.0064572376 -0.0070172828 0.022260295 0.0041287002 -389.04026 0 1202700 -389.04026 -389.04026 0.0041049407 -0.0034900537 0.01301542 0.0027894561 -389.04026 0 1202800 -389.04026 -389.04026 4.286401e-08 6.8109013e-07 3.4595606e-07 -8.9845416e-07 -389.04026 0 1202890 -389.04026 -389.04026 1.167842e-08 1.2279738e-08 1.085732e-08 1.1898201e-08 -389.04026 0 Loop time of 0.888811 on 1 procs for 874 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 = -389.031043274 -389.040261189 -389.040261189 Force two-norm initial, final = 0.868201 3.30781e-11 Force max component initial, final = 0.731384 1.48508e-11 Final line search alpha, max atom move = 1 1.48508e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75109 | 0.75109 | 0.75109 | 0.0 | 84.50 Neigh | 0.037093 | 0.037093 | 0.037093 | 0.0 | 4.17 Comm | 0.025427 | 0.025427 | 0.025427 | 0.0 | 2.86 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.09 Other | | 0.07422 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 86 Dangerous builds = 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 : 1202890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202890 -389.07948 -389.07948 -373.45774 -323.2098 -136.19134 -660.97208 -389.07948 0 1202900 -389.08583 -389.08583 309.86048 -11.045457 163.28845 777.33846 -389.08583 0 1203000 -389.08981 -389.08981 12.882602 15.328085 23.853599 -0.53387775 -389.08981 0 1203100 -389.08994 -389.08994 -1.0954112 -0.37898353 -0.78905399 -2.118196 -389.08994 0 1203200 -389.08995 -389.08995 -1.6228448 -1.2959294 -1.8304345 -1.7421705 -389.08995 0 1203300 -389.08995 -389.08995 0.37256544 0.43536694 0.38831064 0.29401872 -389.08995 0 1203400 -389.08995 -389.08995 0.016006718 0.081825993 -0.028454936 -0.0053509034 -389.08995 0 1203500 -389.08995 -389.08995 0.0012228779 0.00071302708 0.0020879527 0.00086765395 -389.08995 0 1203586 -389.08995 -389.08995 0.00050128595 0.00031371891 0.0025438132 -0.0013536743 -389.08995 0 Loop time of 0.750913 on 1 procs for 696 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 = -389.079482635 -389.089948189 -389.089948189 Force two-norm initial, final = 0.929392 3.5867e-06 Force max component initial, final = 0.799266 3.07281e-06 Final line search alpha, max atom move = 1 3.07281e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60215 | 0.60215 | 0.60215 | 0.0 | 80.19 Neigh | 0.06574 | 0.06574 | 0.06574 | 0.0 | 8.75 Comm | 0.022809 | 0.022809 | 0.022809 | 0.0 | 3.04 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.09 Other | | 0.05935 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 141 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203586 -389.14785 -389.14785 -366.72621 -285.82502 -141.39787 -672.95574 -389.14785 0 1203600 -389.15455 -389.15455 -39.587967 55.509147 -23.581686 -150.69136 -389.15455 0 1203700 -389.15762 -389.15762 3.1426457 20.244168 -3.3536276 -7.4626038 -389.15762 0 1203800 -389.15771 -389.15771 -0.24621341 -0.44097394 -0.35366039 0.055994085 -389.15771 0 1203900 -389.15771 -389.15771 0.46929568 2.5343828 -0.77550697 -0.35098885 -389.15771 0 1204000 -389.15771 -389.15771 0.12005743 -0.09216251 0.34684972 0.10548508 -389.15771 0 1204100 -389.15771 -389.15771 -0.05770647 -0.06456037 -0.069623133 -0.038935907 -389.15771 0 1204200 -389.15771 -389.15771 0.026373108 0.017382196 0.022332356 0.039404773 -389.15771 0 1204300 -389.15771 -389.15771 -0.00028311611 -0.016375237 0.007657169 0.0078687198 -389.15771 0 1204340 -389.15771 -389.15771 -0.0078383816 0.021320885 -0.063266015 0.018429985 -389.15771 0 Loop time of 0.767206 on 1 procs for 754 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 = -389.147850719 -389.157714436 -389.157714436 Force two-norm initial, final = 0.925802 8.38784e-05 Force max component initial, final = 0.813001 7.63602e-05 Final line search alpha, max atom move = 1 7.63602e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63183 | 0.63183 | 0.63183 | 0.0 | 82.35 Neigh | 0.050246 | 0.050246 | 0.050246 | 0.0 | 6.55 Comm | 0.022768 | 0.022768 | 0.022768 | 0.0 | 2.97 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.10 Other | | 0.06147 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204340 -389.22858 -389.22858 -334.9896 -229.24514 -135.8635 -639.86015 -389.22858 0 1204400 -389.23619 -389.23619 -4.5540245 -2.7028746 -4.9164299 -6.0427689 -389.23619 0 1204500 -389.23649 -389.23649 -1.8931601 -5.702815 -0.6496039 0.67293864 -389.23649 0 1204600 -389.2365 -389.2365 -0.51412638 -0.65137357 -0.40404557 -0.48696001 -389.2365 0 1204700 -389.2365 -389.2365 -0.11495401 -0.50257561 0.09073441 0.066979171 -389.2365 0 1204800 -389.2365 -389.2365 -0.0013352788 0.014831159 -0.0010110294 -0.017825966 -389.2365 0 1204900 -389.2365 -389.2365 -3.0979339e-05 -2.1218756e-05 -4.3152373e-05 -2.8566887e-05 -389.2365 0 1205000 -389.2365 -389.2365 -9.8968403e-07 -1.60937e-06 -8.8718836e-07 -4.7249375e-07 -389.2365 0 1205100 -389.2365 -389.2365 2.0267533e-09 -1.7102719e-07 4.2082492e-08 1.3502496e-07 -389.2365 0 1205139 -389.2365 -389.2365 -4.710581e-09 1.4186893e-08 -5.5307691e-09 -2.2787867e-08 -389.2365 0 Loop time of 0.847786 on 1 procs for 799 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 = -389.228581429 -389.236504977 -389.236504977 Force two-norm initial, final = 0.86202 3.80726e-11 Force max component initial, final = 0.77236 2.75111e-11 Final line search alpha, max atom move = 1 2.75111e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71037 | 0.71037 | 0.71037 | 0.0 | 83.79 Neigh | 0.042377 | 0.042377 | 0.042377 | 0.0 | 5.00 Comm | 0.024225 | 0.024225 | 0.024225 | 0.0 | 2.86 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.09 Other | | 0.06992 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205139 -389.31135 -389.31135 -287.38113 -169.5173 -120.65035 -571.97574 -389.31135 0 1205200 -389.31673 -389.31673 22.763697 20.764921 22.504256 25.021916 -389.31673 0 1205300 -389.31693 -389.31693 -1.0886206 -0.9464244 -1.3171831 -1.0022542 -389.31693 0 1205400 -389.31693 -389.31693 2.9464125 2.6747541 0.58665634 5.5778271 -389.31693 0 1205500 -389.31693 -389.31693 0.0054198085 -0.0059818596 -0.025178291 0.047419576 -389.31693 0 1205600 -389.31693 -389.31693 -0.0035064015 -0.012070165 -0.0068155379 0.0083664986 -389.31693 0 1205700 -389.31693 -389.31693 -4.2712094e-05 -0.0038690182 0.0020935645 0.0016473174 -389.31693 0 1205800 -389.31693 -389.31693 3.3848004e-05 -0.00024658959 0.00043090136 -8.2767758e-05 -389.31693 0 1205900 -389.31693 -389.31693 1.3389109e-08 -5.2321543e-09 -2.8216644e-07 3.2756592e-07 -389.31693 0 1206000 -389.31693 -389.31693 2.9015592e-09 5.9652771e-09 5.7499313e-10 2.1644073e-09 -389.31693 0 1206030 -389.31693 -389.31693 1.8262583e-09 -1.4968766e-08 3.7242289e-09 1.6723313e-08 -389.31693 0 Loop time of 0.897975 on 1 procs for 891 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 = -389.311354489 -389.316931898 -389.316931898 Force two-norm initial, final = 0.756452 2.79305e-11 Force max component initial, final = 0.689928 2.01757e-11 Final line search alpha, max atom move = 1 2.01757e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74729 | 0.74729 | 0.74729 | 0.0 | 83.22 Neigh | 0.051302 | 0.051302 | 0.051302 | 0.0 | 5.71 Comm | 0.02609 | 0.02609 | 0.02609 | 0.0 | 2.91 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.09 Other | | 0.07228 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206030 -389.38637 -389.38637 -233.75667 -119.95221 -98.849957 -482.46783 -389.38637 0 1206100 -389.38977 -389.38977 -30.598535 -28.701954 -34.902821 -28.19083 -389.38977 0 1206200 -389.38984 -389.38984 -0.13348529 -0.45706312 -0.18414231 0.24074957 -389.38984 0 1206300 -389.38984 -389.38984 -0.37378585 0.20147112 -0.73393057 -0.58889809 -389.38984 0 1206400 -389.38985 -389.38985 -0.22935489 0.89029865 -0.41729593 -1.1610674 -389.38985 0 1206500 -389.38985 -389.38985 -0.086677922 -0.15550857 -0.045445761 -0.059079438 -389.38985 0 1206600 -389.38985 -389.38985 -0.0001193836 2.6027864e-05 -0.0001767256 -0.00020745306 -389.38985 0 1206700 -389.38985 -389.38985 1.4820138e-06 2.0864474e-05 -4.4733927e-05 2.8315494e-05 -389.38985 0 1206800 -389.38985 -389.38985 1.6805386e-08 3.8128798e-08 1.4015415e-08 -1.7280549e-09 -389.38985 0 1206891 -389.38985 -389.38985 -1.4528184e-09 9.6025724e-10 2.522054e-08 -3.0539253e-08 -389.38985 0 Loop time of 0.88305 on 1 procs for 861 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 = -389.386369478 -389.389845601 -389.389845601 Force two-norm initial, final = 0.628659 4.86562e-11 Force max component initial, final = 0.581639 3.68234e-11 Final line search alpha, max atom move = 1 3.68234e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74413 | 0.74413 | 0.74413 | 0.0 | 84.27 Neigh | 0.039302 | 0.039302 | 0.039302 | 0.0 | 4.45 Comm | 0.025368 | 0.025368 | 0.025368 | 0.0 | 2.87 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.09 Other | | 0.07326 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 1206891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206891 -389.44612 -389.44612 -180.99503 -87.631135 -73.606166 -381.74778 -389.44612 0 1206900 -389.4472 -389.4472 -45.708237 -70.73515 -79.285063 12.895503 -389.4472 0 1207000 -389.44798 -389.44798 -6.1539439 -5.9467446 -3.6159899 -8.8990973 -389.44798 0 1207100 -389.44799 -389.44799 -2.297046 -2.1368865 -3.5747728 -1.1794786 -389.44799 0 1207200 -389.44799 -389.44799 -1.41195 -1.7656313 -1.2423466 -1.2278721 -389.44799 0 1207300 -389.448 -389.448 -0.29981841 -0.14923625 -0.40993629 -0.34028269 -389.448 0 1207400 -389.448 -389.448 -0.019385244 0.14073965 0.32881886 -0.52771425 -389.448 0 1207500 -389.448 -389.448 0.0012279981 -0.003955919 0.00056268349 0.0070772299 -389.448 0 1207600 -389.448 -389.448 -0.0053219281 -0.0054094102 -0.0052136404 -0.0053427338 -389.448 0 1207700 -389.448 -389.448 9.7292044e-05 0.0001129404 0.00017101499 7.9207468e-06 -389.448 0 1207800 -389.448 -389.448 4.3780845e-07 3.2517788e-07 6.9386285e-07 2.9438462e-07 -389.448 0 1207900 -389.448 -389.448 4.684621e-09 5.6197962e-09 4.9134043e-09 3.5206624e-09 -389.448 0 1207909 -389.448 -389.448 -1.6537967e-10 -1.4257881e-09 -2.1525239e-10 1.1449014e-09 -389.448 0 Loop time of 1.02358 on 1 procs for 1018 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 = -389.446119663 -389.44799775 -389.44799775 Force two-norm initial, final = 0.492337 4.2954e-12 Force max component initial, final = 0.460024 1.71741e-12 Final line search alpha, max atom move = 1 1.71741e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8802 | 0.8802 | 0.8802 | 0.0 | 85.99 Neigh | 0.025552 | 0.025552 | 0.025552 | 0.0 | 2.50 Comm | 0.028911 | 0.028911 | 0.028911 | 0.0 | 2.82 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.10 Other | | 0.08772 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 1207909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207909 -389.48585 -389.48585 -128.71443 -66.806835 -47.592093 -271.74435 -389.48585 0 1208000 -389.48664 -389.48664 2.7985491 2.8181106 -5.0705683 10.648105 -389.48664 0 1208100 -389.48665 -389.48665 0.30767479 0.27170297 0.49520209 0.1561193 -389.48665 0 1208200 -389.48665 -389.48665 0.66872294 0.85762729 1.042945 0.10559652 -389.48665 0 1208300 -389.48665 -389.48665 -0.034812476 -0.070500738 -0.019600187 -0.014336503 -389.48665 0 1208400 -389.48665 -389.48665 -0.0045729203 -0.0094762102 0.00073490048 -0.004977451 -389.48665 0 1208500 -389.48665 -389.48665 -0.00039553426 -0.00042163581 -0.0003119484 -0.00045301859 -389.48665 0 1208600 -389.48665 -389.48665 -2.3406291e-05 -1.6481252e-05 -3.2240504e-05 -2.1497119e-05 -389.48665 0 1208699 -389.48665 -389.48665 1.1848192e-08 3.6305201e-09 -1.1035327e-08 4.2949384e-08 -389.48665 0 Loop time of 0.807143 on 1 procs for 790 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 = -389.485849479 -389.486645863 -389.486645863 Force two-norm initial, final = 0.348638 9.88961e-11 Force max component initial, final = 0.327367 5.17465e-11 Final line search alpha, max atom move = 1 5.17465e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69748 | 0.69748 | 0.69748 | 0.0 | 86.41 Neigh | 0.018589 | 0.018589 | 0.018589 | 0.0 | 2.30 Comm | 0.022152 | 0.022152 | 0.022152 | 0.0 | 2.74 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.10 Other | | 0.06799 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1208699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208699 -389.5034 -389.5034 -76.502431 -47.916784 -23.32591 -158.2646 -389.5034 0 1208700 -389.50341 -389.50341 27.044161 45.67524 61.11661 -25.659367 -389.50341 0 1208800 -389.5036 -389.5036 -2.5183497 -2.2686653 -3.3822302 -1.9041535 -389.5036 0 1208900 -389.5036 -389.5036 -0.054942287 -0.17456112 0.048116779 -0.038382518 -389.5036 0 1209000 -389.5036 -389.5036 -0.0057695652 -0.043416349 0.01430061 0.011807044 -389.5036 0 1209100 -389.5036 -389.5036 -1.3186044e-05 -3.3221721e-05 -2.0562157e-05 1.4225745e-05 -389.5036 0 1209200 -389.5036 -389.5036 -5.1892021e-09 -1.4045635e-09 -1.0215987e-08 -3.9470554e-09 -389.5036 0 1209300 -389.5036 -389.5036 -3.9912691e-09 -1.5367696e-08 1.9164922e-09 1.4773968e-09 -389.5036 0 1209323 -389.5036 -389.5036 9.9692542e-09 1.1697992e-08 9.3446219e-09 8.8651487e-09 -389.5036 0 Loop time of 0.613444 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.503398175 -389.503598881 -389.503598881 Force two-norm initial, final = 0.203237 2.36069e-11 Force max component initial, final = 0.190621 1.40876e-11 Final line search alpha, max atom move = 1 1.40876e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52481 | 0.52481 | 0.52481 | 0.0 | 85.55 Neigh | 0.020041 | 0.020041 | 0.020041 | 0.0 | 3.27 Comm | 0.017144 | 0.017144 | 0.017144 | 0.0 | 2.79 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.09 Other | | 0.05074 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1209323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209323 -389.49919 -389.49919 -23.004879 -22.492384 -2.3665905 -44.155662 -389.49919 0 1209400 -389.4992 -389.4992 -0.58630899 0.167469 -0.61002274 -1.3163732 -389.4992 0 1209500 -389.4992 -389.4992 -0.32844685 -0.31284505 -0.36620934 -0.30628615 -389.4992 0 1209600 -389.4992 -389.4992 -0.045207268 -0.080462409 0.050597237 -0.10575663 -389.4992 0 1209700 -389.4992 -389.4992 -0.00021718964 0.00025878539 0.0072588526 -0.0081692069 -389.4992 0 1209800 -389.4992 -389.4992 0.0028282811 0.0028319304 0.0026917352 0.0029611775 -389.4992 0 1209900 -389.4992 -389.4992 4.9469223e-05 0.00011252187 0.00013727286 -0.00010138706 -389.4992 0 1210000 -389.4992 -389.4992 -2.1344048e-07 -8.1684636e-08 4.3505895e-06 -4.9092263e-06 -389.4992 0 1210100 -389.4992 -389.4992 -7.4610353e-08 -1.6973634e-07 -3.7006029e-08 -1.7088686e-08 -389.4992 0 1210116 -389.4992 -389.4992 -2.9052083e-09 -7.702506e-09 -2.3748192e-09 1.3617003e-09 -389.4992 0 Loop time of 0.775189 on 1 procs for 793 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.499187363 -389.499202959 -389.499202959 Force two-norm initial, final = 0.061113 2.23391e-11 Force max component initial, final = 0.053177 9.276e-12 Final line search alpha, max atom move = 1 9.276e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68338 | 0.68338 | 0.68338 | 0.0 | 88.16 Neigh | 0.0036955 | 0.0036955 | 0.0036955 | 0.0 | 0.48 Comm | 0.020742 | 0.020742 | 0.020742 | 0.0 | 2.68 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.10 Other | | 0.06644 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 1210116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210116 -389.4758 -389.4758 30.562633 11.621805 14.084336 65.981757 -389.4758 0 1210200 -389.47596 -389.47596 1.0676351 1.1374848 1.1434505 0.92197004 -389.47596 0 1210300 -389.47596 -389.47596 0.34941698 0.46145395 0.19552369 0.39127329 -389.47596 0 1210400 -389.47596 -389.47596 0.24663856 -0.085712794 0.64372102 0.18190746 -389.47596 0 1210500 -389.47596 -389.47596 0.039648435 0.042090658 0.043282408 0.033572238 -389.47596 0 1210600 -389.47596 -389.47596 0.00016054586 -0.00017114892 0.0025713156 -0.0019185291 -389.47596 0 1210700 -389.47596 -389.47596 -0.00083697327 0.001543665 -0.00051746358 -0.0035371212 -389.47596 0 1210800 -389.47596 -389.47596 -0.00028875063 -0.00027362609 -0.00026696113 -0.00032566467 -389.47596 0 1210900 -389.47596 -389.47596 -2.9104792e-09 4.6761308e-10 -8.2212221e-08 7.3013171e-08 -389.47596 0 1211000 -389.47596 -389.47596 9.0791856e-10 3.7879798e-09 -3.2789242e-09 2.2147001e-09 -389.47596 0 1211029 -389.47596 -389.47596 3.0097386e-10 -3.1939874e-10 5.5253988e-09 -4.3030785e-09 -389.47596 0 Loop time of 0.863338 on 1 procs for 913 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 = -389.47579719 -389.475957329 -389.475957329 Force two-norm initial, final = 0.0928422 8.61726e-12 Force max component initial, final = 0.07946 6.65449e-12 Final line search alpha, max atom move = 1 6.65449e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75234 | 0.75234 | 0.75234 | 0.0 | 87.14 Neigh | 0.013393 | 0.013393 | 0.013393 | 0.0 | 1.55 Comm | 0.024538 | 0.024538 | 0.024538 | 0.0 | 2.84 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.10 Other | | 0.07206 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1211029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211029 -389.43751 -389.43751 79.582172 48.361748 25.060898 165.32387 -389.43751 0 1211100 -389.43803 -389.43803 2.6059064 0.91688397 0.067289227 6.8335459 -389.43803 0 1211200 -389.43803 -389.43803 1.7636622 2.2344795 0.69328675 2.3632203 -389.43803 0 1211300 -389.43804 -389.43804 1.5793255 2.7836472 0.36685345 1.5874759 -389.43804 0 1211400 -389.43804 -389.43804 -0.56732608 -0.82685673 0.069173135 -0.94429464 -389.43804 0 1211500 -389.43804 -389.43804 0.42219589 0.88176748 0.42393345 -0.039113253 -389.43804 0 1211600 -389.43804 -389.43804 0.11683221 -0.2592696 0.30994557 0.29982067 -389.43804 0 1211700 -389.43804 -389.43804 0.22938284 0.29036855 0.17297272 0.22480725 -389.43804 0 1211800 -389.43804 -389.43804 0.001003553 -0.00048168433 0.0064395694 -0.0029472261 -389.43804 0 1211900 -389.43804 -389.43804 0.00025839338 0.00026611774 0.00024796185 0.00026110055 -389.43804 0 1212000 -389.43804 -389.43804 1.0268094e-06 -2.2803273e-06 5.1624745e-06 1.9828089e-07 -389.43804 0 1212100 -389.43804 -389.43804 2.7705163e-07 9.014788e-07 8.4636831e-08 -1.5496073e-07 -389.43804 0 1212129 -389.43804 -389.43804 6.1689913e-09 3.5738005e-08 -1.4580343e-07 1.285724e-07 -389.43804 0 Loop time of 1.0847 on 1 procs for 1100 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 = -389.437509331 -389.438042513 -389.438042513 Force two-norm initial, final = 0.220682 2.52594e-10 Force max component initial, final = 0.199105 1.75629e-10 Final line search alpha, max atom move = 1 1.75629e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93255 | 0.93255 | 0.93255 | 0.0 | 85.97 Neigh | 0.02567 | 0.02567 | 0.02567 | 0.0 | 2.37 Comm | 0.030356 | 0.030356 | 0.030356 | 0.0 | 2.80 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.09 Other | | 0.09488 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 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 : 1212129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212129 -389.38973 -389.38973 120.93024 83.476169 30.92443 248.39013 -389.38973 0 1212200 -389.39071 -389.39071 3.6866195 6.950186 -0.88154359 4.9912161 -389.39071 0 1212300 -389.39075 -389.39075 0.41928001 1.106608 1.6599741 -1.508742 -389.39075 0 1212400 -389.39075 -389.39075 -0.0026839165 0.013789429 -0.050478914 0.028637735 -389.39075 0 1212460 -389.39075 -389.39075 0.00016249529 -0.0088036948 0.0020734253 0.0072177554 -389.39075 0 Loop time of 0.364732 on 1 procs for 331 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 = -389.389732495 -389.390745384 -389.390745384 Force two-norm initial, final = 0.329849 1.8709e-05 Force max component initial, final = 0.299184 1.0606e-05 Final line search alpha, max atom move = 1 1.0606e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29296 | 0.29296 | 0.29296 | 0.0 | 80.32 Neigh | 0.031106 | 0.031106 | 0.031106 | 0.0 | 8.53 Comm | 0.011052 | 0.011052 | 0.011052 | 0.0 | 3.03 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.10 Other | | 0.02916 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212460 -389.33831 -389.33831 153.1774 114.06936 32.963971 312.49888 -389.33831 0 1212500 -389.33962 -389.33962 -0.61939804 3.0634458 -6.1400135 1.2183735 -389.33962 0 1212600 -389.33977 -389.33977 1.7456212 1.7347687 0.42066297 3.0814319 -389.33977 0 1212700 -389.33978 -389.33978 1.7380803 0.64872285 1.7216903 2.8438277 -389.33978 0 1212800 -389.33978 -389.33978 1.0095373 1.7183656 0.84530738 0.46493888 -389.33978 0 1212900 -389.33979 -389.33979 -0.18461832 -0.11011094 -0.22026152 -0.22348252 -389.33979 0 1213000 -389.33979 -389.33979 -0.0039185992 -0.0043788725 -0.0046329982 -0.0027439269 -389.33979 0 1213100 -389.33979 -389.33979 -7.8921589e-05 0.00066730539 -0.00018695487 -0.00071711528 -389.33979 0 1213200 -389.33979 -389.33979 -4.4666418e-07 -8.5902943e-06 1.1182837e-05 -3.9325353e-06 -389.33979 0 1213300 -389.33979 -389.33979 9.0607323e-10 4.4719324e-09 1.3998924e-09 -3.1536051e-09 -389.33979 0 1213329 -389.33979 -389.33979 -4.8606282e-09 1.4821135e-08 -2.020542e-08 -9.1975995e-09 -389.33979 0 Loop time of 0.839782 on 1 procs for 869 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 = -389.338311813 -389.339787721 -389.339787721 Force two-norm initial, final = 0.41489 3.74839e-11 Force max component initial, final = 0.376478 2.43527e-11 Final line search alpha, max atom move = 1 2.43527e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71739 | 0.71739 | 0.71739 | 0.0 | 85.43 Neigh | 0.027703 | 0.027703 | 0.027703 | 0.0 | 3.30 Comm | 0.02374 | 0.02374 | 0.02374 | 0.0 | 2.83 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.11 Other | | 0.06989 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1213329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213329 -389.28882 -389.28882 174.58897 136.89148 32.430469 354.44496 -389.28882 0 1213400 -389.29055 -389.29055 -1.8425455 -3.0650928 -0.50151085 -1.9610328 -389.29055 0 1213500 -389.29061 -389.29061 1.8012365 2.4900542 0.81908616 2.0945693 -389.29061 0 1213600 -389.29061 -389.29061 0.17486731 0.56796302 -0.045880851 0.0025197519 -389.29061 0 1213700 -389.29061 -389.29061 0.73832672 -0.26864604 1.8985357 0.5850905 -389.29061 0 1213800 -389.29061 -389.29061 0.0063725629 -0.090744862 0.028399807 0.081462744 -389.29061 0 1213900 -389.29061 -389.29061 0.0075578971 0.010443047 0.0046968267 0.0075338171 -389.29061 0 1214000 -389.29061 -389.29061 6.1927132e-07 -3.6856635e-06 2.330229e-06 3.2132485e-06 -389.29061 0 1214100 -389.29061 -389.29061 3.6188784e-07 3.4319558e-07 2.9153218e-07 4.5093576e-07 -389.29061 0 1214156 -389.29061 -389.29061 1.1412105e-08 1.2515083e-08 1.2288256e-08 9.4329747e-09 -389.29061 0 Loop time of 0.79156 on 1 procs for 827 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 = -389.288818924 -389.290613737 -389.290613737 Force two-norm initial, final = 0.470847 2.60717e-11 Force max component initial, final = 0.427127 1.5085e-11 Final line search alpha, max atom move = 1 1.5085e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69092 | 0.69092 | 0.69092 | 0.0 | 87.29 Neigh | 0.0098655 | 0.0098655 | 0.0098655 | 0.0 | 1.25 Comm | 0.021844 | 0.021844 | 0.021844 | 0.0 | 2.76 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.10 Other | | 0.06801 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1214156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214156 -389.24583 -389.24583 182.93854 147.85512 30.422381 370.53812 -389.24583 0 1214200 -389.24744 -389.24744 6.4607959 -35.06684 77.380045 -22.930817 -389.24744 0 1214300 -389.24768 -389.24768 1.0944908 1.5432522 0.57356817 1.1666521 -389.24768 0 1214400 -389.24769 -389.24769 -0.018400015 0.017243147 -0.0046950706 -0.067748122 -389.24769 0 1214500 -389.24769 -389.24769 -0.019854557 0.00077504382 -0.035835445 -0.02450327 -389.24769 0 1214525 -389.24769 -389.24769 -0.0019515377 -0.0025585307 -0.0014400773 -0.001856005 -389.24769 0 Loop time of 0.375934 on 1 procs for 369 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 = -389.245832081 -389.247686828 -389.247686828 Force two-norm initial, final = 0.491922 5.31327e-06 Force max component initial, final = 0.446663 3.08491e-06 Final line search alpha, max atom move = 1 3.08491e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30821 | 0.30821 | 0.30821 | 0.0 | 81.99 Neigh | 0.025763 | 0.025763 | 0.025763 | 0.0 | 6.85 Comm | 0.011133 | 0.011133 | 0.011133 | 0.0 | 2.96 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.08 Other | | 0.03041 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 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 : 1214525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214525 -389.21237 -389.21237 176.2817 142.82996 27.860919 358.15423 -389.21237 0 1214600 -389.21394 -389.21394 -11.45523 -16.326997 -4.8525659 -13.186127 -389.21394 0 1214700 -389.21397 -389.21397 1.5703974 0.43406179 1.2165024 3.0606281 -389.21397 0 1214800 -389.21397 -389.21397 0.27248598 0.38820243 0.021670279 0.40758522 -389.21397 0 1214900 -389.21397 -389.21397 0.21825583 0.2182519 0.19402264 0.24249296 -389.21397 0 1215000 -389.21398 -389.21398 0.0013270556 0.039318957 -0.0019117629 -0.033426027 -389.21398 0 1215100 -389.21398 -389.21398 -2.3986759e-05 -0.00052017868 0.00018279971 0.00026541869 -389.21398 0 1215200 -389.21398 -389.21398 -1.5818114e-06 -5.0127733e-07 -2.1563636e-06 -2.0877933e-06 -389.21398 0 1215300 -389.21398 -389.21398 -4.5208579e-08 -1.6519418e-08 -8.2785004e-08 -3.6321316e-08 -389.21398 0 1215400 -389.21398 -389.21398 -2.068487e-11 -7.7516401e-11 1.446451e-09 -1.4309893e-09 -389.21398 0 1215408 -389.21398 -389.21398 1.0225134e-08 1.412198e-08 2.4313004e-09 1.4122121e-08 -389.21398 0 Loop time of 0.915888 on 1 procs for 883 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 = -389.212371405 -389.21397514 -389.21397514 Force two-norm initial, final = 0.473486 2.43103e-11 Force max component initial, final = 0.431886 1.70332e-11 Final line search alpha, max atom move = 1 1.70332e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77755 | 0.77755 | 0.77755 | 0.0 | 84.90 Neigh | 0.033293 | 0.033293 | 0.033293 | 0.0 | 3.64 Comm | 0.02596 | 0.02596 | 0.02596 | 0.0 | 2.83 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.10 Other | | 0.07795 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215408 -389.1897 -389.1897 153.59398 118.63473 25.105316 317.04189 -389.1897 0 1215500 -389.19078 -389.19078 4.6213662 -0.12201164 9.9520567 4.0340536 -389.19078 0 1215600 -389.19079 -389.19079 1.8174786 3.5577705 1.6531572 0.24150796 -389.19079 0 1215700 -389.1908 -389.1908 1.3987692 1.3734255 2.6563679 0.16651414 -389.1908 0 1215800 -389.1908 -389.1908 -5.9789121 -9.0990144 -3.1793059 -5.6584159 -389.1908 0 1215900 -389.1908 -389.1908 -0.234976 0.20071659 -0.52936767 -0.37627691 -389.1908 0 1216000 -389.1908 -389.1908 -0.3818635 -0.56152577 -0.29776008 -0.28630466 -389.1908 0 1216100 -389.1908 -389.1908 -0.39956083 -0.37042927 -0.22696263 -0.60129058 -389.1908 0 1216200 -389.1908 -389.1908 0.18076821 0.21184269 0.2973225 0.033139439 -389.1908 0 1216300 -389.1908 -389.1908 -0.0015373186 -0.0016452382 -0.0022748031 -0.00069191462 -389.1908 0 1216321 -389.1908 -389.1908 1.8200861e-05 0.00025556117 -2.9904891e-05 -0.0001710537 -389.1908 0 Loop time of 0.881917 on 1 procs for 913 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 = -389.189696485 -389.190804166 -389.190804166 Force two-norm initial, final = 0.414174 6.39118e-07 Force max component initial, final = 0.382443 3.08345e-07 Final line search alpha, max atom move = 1 3.08345e-07 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75996 | 0.75996 | 0.75996 | 0.0 | 86.17 Neigh | 0.022775 | 0.022775 | 0.022775 | 0.0 | 2.58 Comm | 0.024631 | 0.024631 | 0.024631 | 0.0 | 2.79 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.09 Other | | 0.07356 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1216321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216321 -389.17764 -389.17764 118.11721 77.28193 22.75332 254.31638 -389.17764 0 1216400 -389.17819 -389.17819 -5.2592812 -7.1228215 -3.0481675 -5.6068545 -389.17819 0 1216500 -389.17821 -389.17821 -0.28113362 0.16423495 -1.5207692 0.51313335 -389.17821 0 1216600 -389.17821 -389.17821 -0.18720111 -1.0625246 0.28331064 0.21761064 -389.17821 0 1216700 -389.17821 -389.17821 -0.018433057 -0.0303645 -0.42207892 0.39714424 -389.17821 0 1216800 -389.17821 -389.17821 -0.0049486186 0.062061916 -0.096882485 0.019974713 -389.17821 0 1216900 -389.17821 -389.17821 -0.011556116 -0.033313936 0.019471541 -0.020825954 -389.17821 0 1217000 -389.17821 -389.17821 0.0029295604 0.0015768076 -0.00040061158 0.0076124851 -389.17821 0 1217100 -389.17821 -389.17821 0.00062230088 0.0052611248 -0.0038778069 0.00048358475 -389.17821 0 1217200 -389.17821 -389.17821 -4.4639948e-05 -4.7650501e-05 -4.481776e-05 -4.1451582e-05 -389.17821 0 1217300 -389.17821 -389.17821 8.1607678e-09 -4.3003117e-08 2.2660478e-08 4.4824943e-08 -389.17821 0 1217400 -389.17821 -389.17821 -4.8911965e-09 -6.8207568e-09 -2.5318552e-09 -5.3209774e-09 -389.17821 0 1217436 -389.17821 -389.17821 8.5735684e-09 4.7782196e-09 9.8437453e-09 1.109874e-08 -389.17821 0 Loop time of 1.05721 on 1 procs for 1115 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 = -389.177640341 -389.178211168 -389.178211168 Force two-norm initial, final = 0.324169 2.17009e-11 Force max component initial, final = 0.306871 1.3391e-11 Final line search alpha, max atom move = 1 1.3391e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91589 | 0.91589 | 0.91589 | 0.0 | 86.63 Neigh | 0.020941 | 0.020941 | 0.020941 | 0.0 | 1.98 Comm | 0.029088 | 0.029088 | 0.029088 | 0.0 | 2.75 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.10 Other | | 0.09006 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1217436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217436 -389.17543 -389.17543 75.685351 25.965649 21.876385 179.21402 -389.17543 0 1217500 -389.17559 -389.17559 5.4958465 10.754509 -0.70582624 6.4388563 -389.17559 0 1217600 -389.17561 -389.17561 2.842854 3.7445922 6.2120046 -1.428035 -389.17561 0 1217700 -389.17562 -389.17562 2.376513 2.8605616 5.137147 -0.86816967 -389.17562 0 1217800 -389.17562 -389.17562 2.4438098 1.558297 2.7925746 2.9805579 -389.17562 0 1217900 -389.17563 -389.17563 0.018125058 -0.0049742409 0.0027744955 0.05657492 -389.17563 0 1217977 -389.17563 -389.17563 -0.0079909819 -0.023290376 -0.0075033468 0.0068207777 -389.17563 0 Loop time of 0.547202 on 1 procs for 541 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 = -389.175429324 -389.175625687 -389.175625687 Force two-norm initial, final = 0.221056 3.21043e-05 Force max component initial, final = 0.216298 2.81141e-05 Final line search alpha, max atom move = 1 2.81141e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45138 | 0.45138 | 0.45138 | 0.0 | 82.49 Neigh | 0.034995 | 0.034995 | 0.034995 | 0.0 | 6.40 Comm | 0.016027 | 0.016027 | 0.016027 | 0.0 | 2.93 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.09 Other | | 0.04422 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217977 -389.1823 -389.1823 31.779716 -26.739747 23.008038 99.070858 -389.1823 0 1218000 -389.18238 -389.18238 2.276417 -7.2852942 19.895645 -5.7811001 -389.18238 0 1218100 -389.18238 -389.18238 0.74371448 1.0974286 1.839053 -0.70533812 -389.18238 0 1218200 -389.18239 -389.18239 0.41889849 0.96752032 -0.054708162 0.3438833 -389.18239 0 1218300 -389.18239 -389.18239 0.15449772 0.3542056 -0.055486019 0.16477357 -389.18239 0 1218400 -389.18239 -389.18239 0.22258003 0.0031729589 0.36055525 0.30401188 -389.18239 0 1218500 -389.18239 -389.18239 0.17542408 0.25167388 0.027116497 0.24748186 -389.18239 0 1218600 -389.18239 -389.18239 0.085292677 0.051728999 0.14366327 0.060485765 -389.18239 0 1218700 -389.18239 -389.18239 0.0010077678 -0.0050553364 -0.0050493734 0.013128013 -389.18239 0 1218800 -389.18239 -389.18239 -0.00030875401 -0.00028742155 -0.0003380687 -0.0003007718 -389.18239 0 1218900 -389.18239 -389.18239 -1.3486457e-05 -1.1870716e-05 -1.9727382e-05 -8.8612736e-06 -389.18239 0 1219000 -389.18239 -389.18239 2.0396513e-09 -5.8946436e-08 1.7568352e-08 4.7497038e-08 -389.18239 0 1219019 -389.18239 -389.18239 7.1611366e-09 2.9866629e-09 4.4174451e-09 1.4079302e-08 -389.18239 0 Loop time of 0.980855 on 1 procs for 1042 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 = -389.182300024 -389.182385551 -389.182385551 Force two-norm initial, final = 0.130402 4.78038e-11 Force max component initial, final = 0.119588 1.69937e-11 Final line search alpha, max atom move = 1 1.69937e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85291 | 0.85291 | 0.85291 | 0.0 | 86.96 Neigh | 0.013626 | 0.013626 | 0.013626 | 0.0 | 1.39 Comm | 0.028141 | 0.028141 | 0.028141 | 0.0 | 2.87 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.10 Other | | 0.08504 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1219019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219019 -389.19762 -389.19762 -9.2244475 -73.634887 25.576682 20.384863 -389.19762 0 1219100 -389.19783 -389.19783 1.3673754 1.0927188 0.96018212 2.0492251 -389.19783 0 1219200 -389.19784 -389.19784 -0.10794517 -0.50491158 -0.28437338 0.46544946 -389.19784 0 1219300 -389.19784 -389.19784 -0.0023759221 0.086470267 -0.12545796 0.031859932 -389.19784 0 1219330 -389.19784 -389.19784 0.067767207 0.023915528 0.061813233 0.11757286 -389.19784 0 Loop time of 0.320045 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 = -389.197615251 -389.197835276 -389.197835276 Force two-norm initial, final = 0.109798 0.000169874 Force max component initial, final = 0.0888875 0.000141918 Final line search alpha, max atom move = 1 0.000141918 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27132 | 0.27132 | 0.27132 | 0.0 | 84.78 Neigh | 0.011631 | 0.011631 | 0.011631 | 0.0 | 3.63 Comm | 0.0092018 | 0.0092018 | 0.0092018 | 0.0 | 2.88 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.11 Other | | 0.02749 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1219330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219330 -389.22064 -389.22064 -44.716749 -110.5882 27.979578 -51.541629 -389.22064 0 1219400 -389.22113 -389.22113 4.6238973 7.5979739 4.0685901 2.205128 -389.22113 0 1219500 -389.22113 -389.22113 0.0081410559 -0.0039933221 -0.010138942 0.038555432 -389.22113 0 1219600 -389.22113 -389.22113 -0.002693069 -0.0036015853 0.0011262922 -0.0056039139 -389.22113 0 1219700 -389.22113 -389.22113 0.00013423203 0.00013307952 0.00010169251 0.00016792406 -389.22113 0 1219800 -389.22113 -389.22113 -1.4340442e-08 1.0653874e-06 -1.5605313e-06 4.521226e-07 -389.22113 0 1219850 -389.22113 -389.22113 6.336568e-09 1.704841e-09 1.7505217e-08 -2.0035404e-10 -389.22113 0 Loop time of 0.507217 on 1 procs for 520 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 = -389.220636469 -389.221130265 -389.221130265 Force two-norm initial, final = 0.166305 2.16663e-11 Force max component initial, final = 0.133489 2.11252e-11 Final line search alpha, max atom move = 1 2.11252e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44278 | 0.44278 | 0.44278 | 0.0 | 87.30 Neigh | 0.0038869 | 0.0038869 | 0.0038869 | 0.0 | 0.77 Comm | 0.014261 | 0.014261 | 0.014261 | 0.0 | 2.81 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.09 Other | | 0.0457 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1219850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219850 -389.25013 -389.25013 -72.907192 -134.90116 28.958442 -112.77886 -389.25013 0 1219900 -389.25087 -389.25087 1.9156613 3.5688289 1.9068242 0.27133072 -389.25087 0 1220000 -389.2509 -389.2509 0.0079840255 -0.025691789 0.04192181 0.0077220557 -389.2509 0 1220100 -389.2509 -389.2509 0.0025461573 0.0057667194 0.020366324 -0.018494571 -389.2509 0 1220200 -389.2509 -389.2509 1.9867894e-05 -8.5115605e-05 -7.4981268e-05 0.00021970056 -389.2509 0 1220300 -389.2509 -389.2509 -3.4491142e-07 -3.4608174e-07 -3.4246728e-07 -3.4618523e-07 -389.2509 0 1220375 -389.2509 -389.2509 -3.3051292e-09 4.3493403e-09 -1.2493062e-08 -1.7716664e-09 -389.2509 0 Loop time of 0.515883 on 1 procs for 525 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 = -389.250127277 -389.250895486 -389.250895486 Force two-norm initial, final = 0.230241 1.85412e-11 Force max component initial, final = 0.162818 1.50736e-11 Final line search alpha, max atom move = 1 1.50736e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4453 | 0.4453 | 0.4453 | 0.0 | 86.32 Neigh | 0.010789 | 0.010789 | 0.010789 | 0.0 | 2.09 Comm | 0.014466 | 0.014466 | 0.014466 | 0.0 | 2.80 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.10 Other | | 0.0447 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1220375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220375 -389.28399 -389.28399 -90.789326 -143.47222 28.477268 -157.37302 -389.28399 0 1220400 -389.28484 -389.28484 93.054076 76.30312 99.809814 103.04929 -389.28484 0 1220500 -389.28491 -389.28491 -0.0012255586 1.1216738 -0.17886235 -0.94648812 -389.28491 0 1220600 -389.28491 -389.28491 -0.041702377 0.088083695 0.089711019 -0.30290184 -389.28491 0 1220700 -389.28491 -389.28491 -0.0052360217 -0.0098821101 -0.0025053938 -0.0033205613 -389.28491 0 1220763 -389.28491 -389.28491 -0.00040411861 -0.0004051879 -0.00040612878 -0.00040103914 -389.28491 0 Loop time of 0.390565 on 1 procs for 388 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 = -389.283990967 -389.284911698 -389.284911698 Force two-norm initial, final = 0.273575 9.85842e-07 Force max component initial, final = 0.189909 4.8992e-07 Final line search alpha, max atom move = 1 4.8992e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32727 | 0.32727 | 0.32727 | 0.0 | 83.79 Neigh | 0.018357 | 0.018357 | 0.018357 | 0.0 | 4.70 Comm | 0.011311 | 0.011311 | 0.011311 | 0.0 | 2.90 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.09 Other | | 0.03319 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1220763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220763 -389.31913 -389.31913 -96.588161 -135.42989 27.020259 -181.35485 -389.31913 0 1220800 -389.31996 -389.31996 -20.457165 -7.7937195 10.147574 -63.72535 -389.31996 0 1220900 -389.32002 -389.32002 -0.2513131 -0.073577167 -0.087381466 -0.59298068 -389.32002 0 1221000 -389.32002 -389.32002 -0.58172507 -0.78490038 -0.99517606 0.034901225 -389.32002 0 1221100 -389.32002 -389.32002 -0.3085245 -0.42155644 -0.38325264 -0.12076443 -389.32002 0 1221200 -389.32002 -389.32002 -0.017679121 -0.026898135 0.061238044 -0.087377271 -389.32002 0 1221300 -389.32002 -389.32002 -0.0015371831 -0.022496433 0.0080181161 0.0098667677 -389.32002 0 1221400 -389.32002 -389.32002 -0.0046441932 0.0062203472 -0.0091333901 -0.011019537 -389.32002 0 1221500 -389.32002 -389.32002 0.00058660323 0.00092098009 5.8439142e-05 0.00078039046 -389.32002 0 1221600 -389.32002 -389.32002 3.7982443e-05 4.242589e-05 3.5544643e-05 3.5976795e-05 -389.32002 0 1221700 -389.32002 -389.32002 -3.6528474e-09 -1.3604014e-08 -9.5801039e-09 1.2225575e-08 -389.32002 0 1221723 -389.32002 -389.32002 8.7590675e-09 1.0859782e-08 7.4260092e-09 7.991411e-09 -389.32002 0 Loop time of 0.985262 on 1 procs for 960 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 = -389.319130331 -389.320020356 -389.320020356 Force two-norm initial, final = 0.287545 2.10025e-11 Force max component initial, final = 0.218807 1.31018e-11 Final line search alpha, max atom move = 1 1.31018e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85368 | 0.85368 | 0.85368 | 0.0 | 86.65 Neigh | 0.015941 | 0.015941 | 0.015941 | 0.0 | 1.62 Comm | 0.027036 | 0.027036 | 0.027036 | 0.0 | 2.74 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.10 Other | | 0.08746 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1221723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221723 -389.35157 -389.35157 -90.875945 -114.19127 25.685322 -184.12189 -389.35157 0 1221800 -389.35226 -389.35226 -1.3023519 -1.7577362 0.15840206 -2.3077214 -389.35226 0 1221900 -389.35227 -389.35227 -0.83643317 -1.7397277 -0.2209189 -0.54865293 -389.35227 0 1222000 -389.35227 -389.35227 -1.727925 -0.96429123 -2.9244305 -1.2950535 -389.35227 0 1222100 -389.35227 -389.35227 0.50864734 0.54830435 0.50464973 0.47298792 -389.35227 0 1222200 -389.35227 -389.35227 0.098510482 0.1030746 0.086116794 0.10634005 -389.35227 0 1222300 -389.35227 -389.35227 -0.0021732422 0.0022782473 -0.00028745663 -0.0085105173 -389.35227 0 1222400 -389.35227 -389.35227 -7.1021682e-05 -0.00012940613 0.00010099918 -0.0001846581 -389.35227 0 1222500 -389.35227 -389.35227 -6.9678384e-09 4.2156894e-08 -8.5125348e-08 2.2064939e-08 -389.35227 0 1222600 -389.35227 -389.35227 -6.0337124e-09 -1.0059469e-08 -1.1749759e-08 3.70809e-09 -389.35227 0 Loop time of 0.796009 on 1 procs for 877 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 = -389.351573635 -389.352270723 -389.352270723 Force two-norm initial, final = 0.27286 2.89509e-11 Force max component initial, final = 0.222103 1.41692e-11 Final line search alpha, max atom move = 1 1.41692e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69034 | 0.69034 | 0.69034 | 0.0 | 86.72 Neigh | 0.014651 | 0.014651 | 0.014651 | 0.0 | 1.84 Comm | 0.022687 | 0.022687 | 0.022687 | 0.0 | 2.85 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.10 Other | | 0.06741 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1222600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222600 -389.37687 -389.37687 -74.907221 -85.242076 26.130524 -165.61011 -389.37687 0 1222700 -389.37729 -389.37729 3.5984348 0.289086 2.3666337 8.1395846 -389.37729 0 1222800 -389.37729 -389.37729 -0.18297263 -0.76428652 -0.13573046 0.35109909 -389.37729 0 1222900 -389.37729 -389.37729 -0.51789022 -0.51018701 -0.29626464 -0.747219 -389.37729 0 1223000 -389.37729 -389.37729 -0.015795824 -0.061902226 -0.012480702 0.026995457 -389.37729 0 1223100 -389.37729 -389.37729 0.00060988602 0.00024820184 0.00081926019 0.00076219602 -389.37729 0 1223200 -389.37729 -389.37729 2.3829785e-07 -2.7535556e-06 -1.0600198e-06 4.528469e-06 -389.37729 0 1223300 -389.37729 -389.37729 -5.7647443e-08 -5.8504607e-08 -5.1272664e-08 -6.3165057e-08 -389.37729 0 1223375 -389.37729 -389.37729 6.1124629e-09 -3.7753059e-10 1.3918726e-08 4.7961934e-09 -389.37729 0 Loop time of 0.707902 on 1 procs for 775 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 = -389.376874634 -389.377292025 -389.377292025 Force two-norm initial, final = 0.232796 1.90369e-11 Force max component initial, final = 0.199738 1.67829e-11 Final line search alpha, max atom move = 1 1.67829e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60884 | 0.60884 | 0.60884 | 0.0 | 86.01 Neigh | 0.018278 | 0.018278 | 0.018278 | 0.0 | 2.58 Comm | 0.019908 | 0.019908 | 0.019908 | 0.0 | 2.81 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.16 Other | | 0.0596 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1223375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223375 -389.39067 -389.39067 -50.904199 -55.171364 30.261146 -127.80238 -389.39067 0 1223400 -389.3908 -389.3908 0.22451943 -10.366758 9.0519022 1.9884137 -389.3908 0 1223500 -389.39083 -389.39083 0.67968347 1.1779227 0.75586254 0.10526517 -389.39083 0 1223600 -389.39083 -389.39083 1.9266386 1.8254478 3.0809294 0.87353842 -389.39083 0 1223700 -389.39083 -389.39083 0.88416876 1.3710949 0.55479588 0.72661551 -389.39083 0 1223800 -389.39083 -389.39083 -0.074255825 0.12604147 -0.081308057 -0.26750088 -389.39083 0 1223900 -389.39083 -389.39083 -0.012817315 -0.01375234 -0.0093995336 -0.015300071 -389.39083 0 1224000 -389.39083 -389.39083 -7.2635203e-05 3.7888039e-05 -0.00031088939 5.5095745e-05 -389.39083 0 1224100 -389.39083 -389.39083 1.8306926e-07 -1.476155e-05 5.215762e-06 1.0094996e-05 -389.39083 0 1224190 -389.39083 -389.39083 1.0927588e-07 1.2882711e-07 7.585338e-08 1.2314714e-07 -389.39083 0 Loop time of 0.815518 on 1 procs for 815 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 = -389.390670099 -389.390828601 -389.390828601 Force two-norm initial, final = 0.173811 2.95498e-10 Force max component initial, final = 0.154118 1.55344e-10 Final line search alpha, max atom move = 1 1.55344e-10 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71146 | 0.71146 | 0.71146 | 0.0 | 87.24 Neigh | 0.0082841 | 0.0082841 | 0.0082841 | 0.0 | 1.02 Comm | 0.022453 | 0.022453 | 0.022453 | 0.0 | 2.75 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.10 Other | | 0.07235 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1224190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224190 -389.3893 -389.3893 -21.551468 -30.480571 39.303158 -73.476991 -389.3893 0 1224200 -389.38932 -389.38932 -0.36656153 -0.7214528 3.0176021 -3.3958339 -389.38932 0 1224300 -389.38934 -389.38934 -0.052304268 -0.11207906 -0.64661555 0.60178181 -389.38934 0 1224400 -389.38934 -389.38934 -0.1497306 -0.15763771 -0.12766967 -0.16388441 -389.38934 0 1224500 -389.38934 -389.38934 0.0028003487 0.0044219528 0.0038585349 0.00012055832 -389.38934 0 1224600 -389.38934 -389.38934 -2.2809773e-05 6.892231e-05 0.00012399728 -0.0002613489 -389.38934 0 1224700 -389.38934 -389.38934 -1.2069915e-07 -1.208583e-07 -1.4986484e-07 -9.1374309e-08 -389.38934 0 1224800 -389.38934 -389.38934 1.9639304e-09 1.5400087e-09 2.3051769e-09 2.0466056e-09 -389.38934 0 1224803 -389.38934 -389.38934 -3.436366e-09 -1.801802e-09 -4.0823987e-09 -4.4248973e-09 -389.38934 0 Loop time of 0.582651 on 1 procs for 613 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 = -389.389304283 -389.389337782 -389.389337782 Force two-norm initial, final = 0.107732 7.98888e-12 Force max component initial, final = 0.0885985 5.33585e-12 Final line search alpha, max atom move = 1 5.33585e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50823 | 0.50823 | 0.50823 | 0.0 | 87.23 Neigh | 0.0061018 | 0.0061018 | 0.0061018 | 0.0 | 1.05 Comm | 0.016009 | 0.016009 | 0.016009 | 0.0 | 2.75 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.10 Other | | 0.05159 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224803 -389.3705 -389.3705 12.978284 -10.244069 52.864346 -3.6854263 -389.3705 0 1224900 -389.37065 -389.37065 -0.84925402 -0.20936086 -0.7807902 -1.557611 -389.37065 0 1225000 -389.37065 -389.37065 -0.6004024 -0.43133568 -1.1286812 -0.24119036 -389.37065 0 1225100 -389.37065 -389.37065 -0.16858197 -0.14741305 -0.33380797 -0.024524889 -389.37065 0 1225200 -389.37065 -389.37065 0.00040356111 0.00035364824 -0.00028186369 0.0011388988 -389.37065 0 1225300 -389.37065 -389.37065 -0.00088943976 -0.0009253565 -0.00071651612 -0.0010264467 -389.37065 0 1225400 -389.37065 -389.37065 6.0022964e-07 7.3086937e-07 1.5515084e-06 -4.816889e-07 -389.37065 0 1225500 -389.37065 -389.37065 2.7030048e-09 5.6975119e-09 6.6992039e-09 -4.2877014e-09 -389.37065 0 1225581 -389.37065 -389.37065 -2.5651559e-08 -3.7082716e-08 -4.2799288e-08 2.927327e-09 -389.37065 0 Loop time of 0.734165 on 1 procs for 778 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 = -389.370502639 -389.370652064 -389.370652064 Force two-norm initial, final = 0.0790506 6.86916e-11 Force max component initial, final = 0.0637415 5.16026e-11 Final line search alpha, max atom move = 1 5.16026e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64051 | 0.64051 | 0.64051 | 0.0 | 87.24 Neigh | 0.005934 | 0.005934 | 0.005934 | 0.0 | 0.81 Comm | 0.021147 | 0.021147 | 0.021147 | 0.0 | 2.88 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.10 Other | | 0.0657 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225581 -389.3339 -389.3339 54.837184 12.362324 69.447108 82.702121 -389.3339 0 1225600 -389.33449 -389.33449 -27.792814 -14.236291 -38.392155 -30.749996 -389.33449 0 1225700 -389.33452 -389.33452 -0.67301966 -1.9404578 0.87798139 -0.95658257 -389.33452 0 1225800 -389.33452 -389.33452 -0.020930526 0.1291327 0.028496389 -0.22042067 -389.33452 0 1225900 -389.33452 -389.33452 0.084230397 0.10431956 0.11899008 0.029381549 -389.33452 0 1226000 -389.33452 -389.33452 0.10591623 0.10966568 0.16192502 0.046157977 -389.33452 0 1226100 -389.33452 -389.33452 6.3853085e-05 -4.2469296e-06 -7.5765016e-05 0.0002715712 -389.33452 0 1226200 -389.33452 -389.33452 -8.8296616e-07 1.3263862e-07 -2.0607927e-06 -7.2074437e-07 -389.33452 0 1226300 -389.33452 -389.33452 2.260794e-08 2.1474836e-08 1.9496801e-08 2.6852183e-08 -389.33452 0 1226400 -389.33452 -389.33452 -7.3261732e-09 -1.0135084e-08 -1.8805736e-09 -9.9628623e-09 -389.33452 0 1226417 -389.33452 -389.33452 5.5766122e-09 6.6179847e-09 4.7593402e-09 5.3525117e-09 -389.33452 0 Loop time of 0.804014 on 1 procs for 836 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 = -389.333902146 -389.334521653 -389.334521653 Force two-norm initial, final = 0.154994 1.50247e-11 Force max component initial, final = 0.0997218 7.98151e-12 Final line search alpha, max atom move = 1 7.98151e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69567 | 0.69567 | 0.69567 | 0.0 | 86.53 Neigh | 0.012349 | 0.012349 | 0.012349 | 0.0 | 1.54 Comm | 0.023502 | 0.023502 | 0.023502 | 0.0 | 2.92 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.10 Other | | 0.0715 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1226417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226417 -389.2814 -389.2814 105.64857 47.804235 86.955491 182.18599 -389.2814 0 1226500 -389.28294 -389.28294 9.0083862 12.053177 5.0078258 9.9641558 -389.28294 0 1226600 -389.28296 -389.28296 -0.49916486 -0.80261305 -0.76841115 0.073529611 -389.28296 0 1226700 -389.28296 -389.28296 -0.063232411 0.32227021 -0.090347756 -0.42161969 -389.28296 0 1226800 -389.28296 -389.28296 0.049508896 0.049903039 0.051803222 0.046820427 -389.28296 0 1226900 -389.28296 -389.28296 -0.00078658982 -0.0013384318 -0.011752075 0.010730737 -389.28296 0 1227000 -389.28296 -389.28296 -8.3039263e-06 1.3443532e-05 -6.9297381e-05 3.094207e-05 -389.28296 0 1227079 -389.28296 -389.28296 -1.538271e-06 -4.1480804e-06 -2.5664284e-06 2.0996958e-06 -389.28296 0 Loop time of 0.675418 on 1 procs for 662 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 = -389.281401815 -389.282957879 -389.282957879 Force two-norm initial, final = 0.278101 1.21695e-08 Force max component initial, final = 0.219705 5.00399e-09 Final line search alpha, max atom move = 1 5.00399e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57118 | 0.57118 | 0.57118 | 0.0 | 84.57 Neigh | 0.025382 | 0.025382 | 0.025382 | 0.0 | 3.76 Comm | 0.019268 | 0.019268 | 0.019268 | 0.0 | 2.85 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.09 Other | | 0.05883 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1227079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227079 -389.21754 -389.21754 161.78951 95.422416 102.77392 287.1722 -389.21754 0 1227100 -389.22015 -389.22015 39.830245 23.282048 33.081117 63.12757 -389.22015 0 1227200 -389.22053 -389.22053 0.53191053 3.3427813 -6.9563857 5.209336 -389.22053 0 1227300 -389.22055 -389.22055 0.65373567 0.16994937 0.72770965 1.063548 -389.22055 0 1227400 -389.22055 -389.22055 1.3089218 1.1635331 1.2631879 1.5000443 -389.22055 0 1227500 -389.22055 -389.22055 0.28605768 1.0870189 0.44635101 -0.67519687 -389.22055 0 1227600 -389.22055 -389.22055 0.0017267711 0.18150623 -0.10692159 -0.069404325 -389.22055 0 1227700 -389.22055 -389.22055 -0.074366298 -0.20377145 0.0745255 -0.093852938 -389.22055 0 1227800 -389.22055 -389.22055 0.00018035996 0.010736837 -0.004651032 -0.005544725 -389.22055 0 1227900 -389.22055 -389.22055 2.5459886e-06 -3.405308e-06 3.3125049e-06 7.7307689e-06 -389.22055 0 1228000 -389.22055 -389.22055 -7.4040071e-07 -5.0053041e-07 3.7722291e-08 -1.758394e-06 -389.22055 0 1228100 -389.22055 -389.22055 2.2533849e-08 2.6008815e-08 2.7055357e-08 1.4537375e-08 -389.22055 0 1228167 -389.22055 -389.22055 -3.1873562e-09 -2.0247476e-09 -3.8859861e-09 -3.651335e-09 -389.22055 0 Loop time of 1.04312 on 1 procs for 1088 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 = -389.217544199 -389.220552017 -389.220552017 Force two-norm initial, final = 0.416521 1.47457e-11 Force max component initial, final = 0.34639 4.68857e-12 Final line search alpha, max atom move = 1 4.68857e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89638 | 0.89638 | 0.89638 | 0.0 | 85.93 Neigh | 0.027117 | 0.027117 | 0.027117 | 0.0 | 2.60 Comm | 0.029887 | 0.029887 | 0.029887 | 0.0 | 2.87 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.09 Other | | 0.08853 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 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 : 1228167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228167 -389.14936 -389.14936 217.85499 151.26066 114.03469 388.26961 -389.14936 0 1228200 -389.1539 -389.1539 -69.063735 -139.17716 -38.089752 -29.924291 -389.1539 0 1228300 -389.15424 -389.15424 -3.0210797 -3.0747225 -3.0273593 -2.9611574 -389.15424 0 1228400 -389.15424 -389.15424 -0.43048688 -0.45431928 -0.6436291 -0.19351226 -389.15424 0 1228500 -389.15424 -389.15424 -0.056855203 -0.022849307 -0.0081210604 -0.13959524 -389.15424 0 1228600 -389.15424 -389.15424 0.0037730487 0.00035953761 0.0068294121 0.0041301965 -389.15424 0 1228700 -389.15424 -389.15424 -4.1271695e-06 -0.00012594659 -7.1546391e-06 0.00012071972 -389.15424 0 1228800 -389.15424 -389.15424 -1.2601486e-08 -6.8109905e-08 -4.7363194e-08 7.766864e-08 -389.15424 0 1228900 -389.15424 -389.15424 -1.9400329e-08 -1.4841231e-10 1.3753982e-09 -5.9427972e-08 -389.15424 0 1228941 -389.15424 -389.15424 2.6213875e-08 -2.955521e-08 4.4731161e-08 6.3465674e-08 -389.15424 0 Loop time of 0.771466 on 1 procs for 774 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 = -389.149357465 -389.154244484 -389.154244484 Force two-norm initial, final = 0.554099 1.04729e-10 Force max component initial, final = 0.468503 7.65779e-11 Final line search alpha, max atom move = 1 7.65779e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64888 | 0.64888 | 0.64888 | 0.0 | 84.11 Neigh | 0.03358 | 0.03358 | 0.03358 | 0.0 | 4.35 Comm | 0.022794 | 0.022794 | 0.022794 | 0.0 | 2.95 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.10 Other | | 0.06533 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 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 : 1228941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228941 -389.08545 -389.08545 267.59917 210.26693 118.10542 474.42515 -389.08545 0 1229000 -389.09211 -389.09211 -8.6494942 -2.0675787 14.011636 -37.89254 -389.09211 0 1229100 -389.09232 -389.09232 -2.6850189 -4.4108335 -1.7341435 -1.9100797 -389.09232 0 1229200 -389.09232 -389.09232 0.057966622 -0.07837793 0.061437122 0.19084067 -389.09232 0 1229300 -389.09232 -389.09232 0.035187098 0.38775564 -0.39332633 0.11113199 -389.09232 0 1229400 -389.09232 -389.09232 0.028164165 0.020987412 0.022269682 0.041235401 -389.09232 0 1229500 -389.09232 -389.09232 0.0023977918 0.0027317473 0.0023730993 0.0020885288 -389.09232 0 1229600 -389.09232 -389.09232 0.00017539372 0.00010836887 0.00024140708 0.0001764052 -389.09232 0 1229605 -389.09232 -389.09232 -7.6826689e-07 1.3790535e-06 2.9594439e-06 -6.6432981e-06 -389.09232 0 Loop time of 0.676979 on 1 procs for 664 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 = -389.085450919 -389.092324512 -389.092324512 Force two-norm initial, final = 0.675216 3.65477e-08 Force max component initial, final = 0.572756 8.01992e-09 Final line search alpha, max atom move = 1 8.01992e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55675 | 0.55675 | 0.55675 | 0.0 | 82.24 Neigh | 0.0433 | 0.0433 | 0.0433 | 0.0 | 6.40 Comm | 0.020096 | 0.020096 | 0.020096 | 0.0 | 2.97 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.09 Other | | 0.05605 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 101 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229605 -389.0342 -389.0342 303.98913 265.41205 113.43878 533.11657 -389.0342 0 1229700 -389.04242 -389.04242 -3.1682362 -2.7722705 -3.8133567 -2.9190815 -389.04242 0 1229800 -389.04254 -389.04254 -6.4643556 -8.0309459 -5.3004562 -6.0616645 -389.04254 0 1229900 -389.04255 -389.04255 0.024758976 0.046071021 0.0055104454 0.02269546 -389.04255 0 1230000 -389.04255 -389.04255 0.019755113 0.02334187 0.026297393 0.009626074 -389.04255 0 1230100 -389.04255 -389.04255 0.0019120881 0.0095987755 0.0050627219 -0.008925233 -389.04255 0 1230149 -389.04255 -389.04255 -3.3727189e-05 -0.00049710518 0.00017320525 0.00022271836 -389.04255 0 Loop time of 0.581728 on 1 procs for 544 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 = -389.034204641 -389.04254518 -389.04254518 Force two-norm initial, final = 0.762822 9.6458e-07 Force max component initial, final = 0.644043 6.00986e-07 Final line search alpha, max atom move = 1 6.00986e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45733 | 0.45733 | 0.45733 | 0.0 | 78.62 Neigh | 0.058681 | 0.058681 | 0.058681 | 0.0 | 10.09 Comm | 0.01894 | 0.01894 | 0.01894 | 0.0 | 3.26 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.09 Other | | 0.04614 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 133 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230149 -389.0597 -389.0597 -175.49267 -58.24542 -153.60141 -314.63117 -389.0597 0 1230200 -389.06164 -389.06164 -0.86509347 -1.304239 -0.42013694 -0.87090442 -389.06164 0 1230300 -389.06179 -389.06179 -0.015379865 -0.30113221 -0.00032271902 0.25531533 -389.06179 0 1230400 -389.06179 -389.06179 0.40305695 0.33118558 0.50570755 0.37227773 -389.06179 0 1230500 -389.06179 -389.06179 0.072671434 0.053307158 0.057444905 0.10726224 -389.06179 0 1230593 -389.06179 -389.06179 -2.7205473e-05 0.0028617306 -0.0029072778 -3.6069249e-05 -389.06179 0 Loop time of 0.470186 on 1 procs for 444 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 = -389.05970167 -389.061789529 -389.061789529 Force two-norm initial, final = 0.438679 6.5141e-06 Force max component initial, final = 0.380399 3.51373e-06 Final line search alpha, max atom move = 1 3.51373e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37982 | 0.37982 | 0.37982 | 0.0 | 80.78 Neigh | 0.034633 | 0.034633 | 0.034633 | 0.0 | 7.37 Comm | 0.014673 | 0.014673 | 0.014673 | 0.0 | 3.12 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.09 Other | | 0.04055 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 80 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 : 1230593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230593 -389.01482 -389.01482 301.15249 288.17263 88.141233 527.14361 -389.01482 0 1230600 -389.01893 -389.01893 -26.538671 -79.913675 56.150273 -55.852611 -389.01893 0 1230700 -389.02251 -389.02251 3.0402502 3.5618041 2.8175794 2.741367 -389.02251 0 1230800 -389.02261 -389.02261 2.2779703 1.029347 4.7370095 1.0675543 -389.02261 0 1230900 -389.02261 -389.02261 1.0480974 0.99219076 2.2264501 -0.074348556 -389.02261 0 1231000 -389.02262 -389.02262 -0.047189577 -0.18861149 0.05526815 -0.0082253936 -389.02262 0 1231100 -389.02262 -389.02262 0.020873271 0.10296118 0.068159503 -0.10850087 -389.02262 0 1231200 -389.02262 -389.02262 0.0020058655 -0.021046507 0.010542039 0.016522064 -389.02262 0 1231300 -389.02262 -389.02262 0.014814836 0.055186433 0.0069652849 -0.01770721 -389.02262 0 1231400 -389.02262 -389.02262 -0.00074912892 -0.0042451428 -0.0014705386 0.0034682946 -389.02262 0 1231500 -389.02262 -389.02262 0.00018276921 0.00019330207 0.00018062532 0.00017438023 -389.02262 0 1231600 -389.02262 -389.02262 -2.5212604e-08 1.3593878e-07 3.5055406e-07 -5.6213065e-07 -389.02262 0 1231700 -389.02262 -389.02262 -3.8370741e-09 4.9941602e-12 3.272319e-08 -4.4239407e-08 -389.02262 0 1231751 -389.02262 -389.02262 -1.2693482e-08 1.4882471e-08 -6.8183288e-09 -4.6144589e-08 -389.02262 0 Loop time of 1.15131 on 1 procs for 1158 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 = -389.014823643 -389.022619646 -389.022619646 Force two-norm initial, final = 0.759818 5.9694e-11 Force max component initial, final = 0.637056 5.57637e-11 Final line search alpha, max atom move = 1 5.57637e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96415 | 0.96415 | 0.96415 | 0.0 | 83.74 Neigh | 0.057734 | 0.057734 | 0.057734 | 0.0 | 5.01 Comm | 0.033768 | 0.033768 | 0.033768 | 0.0 | 2.93 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.09 Other | | 0.09437 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 135 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231751 -388.9929 -388.9929 297.92211 309.52955 71.970664 512.26611 -388.9929 0 1231800 -388.99909 -388.99909 4.3779029 23.244389 -11.72217 1.6114897 -388.99909 0 1231900 -388.99983 -388.99983 -1.1845043 -6.1529744 7.4050417 -4.8055803 -388.99983 0 1232000 -388.99986 -388.99986 0.46172018 0.36195518 0.48295226 0.5402531 -388.99986 0 1232100 -388.99986 -388.99986 0.0083744301 0.027543908 0.001350062 -0.0037706795 -388.99986 0 1232200 -388.99986 -388.99986 -0.0007286738 -0.0016932308 -0.0020197997 0.0015270091 -388.99986 0 1232218 -388.99986 -388.99986 -0.0011784988 0.010815045 -0.0051739905 -0.0091765507 -388.99986 0 Loop time of 0.503424 on 1 procs for 467 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992897492 -388.999861682 -388.999861682 Force two-norm initial, final = 0.750224 1.85001e-05 Force max component initial, final = 0.619573 1.30883e-05 Final line search alpha, max atom move = 1 1.30883e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39262 | 0.39262 | 0.39262 | 0.0 | 77.99 Neigh | 0.054918 | 0.054918 | 0.054918 | 0.0 | 10.91 Comm | 0.016036 | 0.016036 | 0.016036 | 0.0 | 3.19 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.08 Other | | 0.03932 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 127 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232218 -388.98591 -388.98591 268.88762 300.07869 52.682101 453.90207 -388.98591 0 1232300 -388.99087 -388.99087 -38.452322 -30.150235 -41.932876 -43.273856 -388.99087 0 1232400 -388.99096 -388.99096 -0.089858361 0.10716889 -0.15749664 -0.21924734 -388.99096 0 1232500 -388.99097 -388.99097 0.22792938 0.40383998 0.10690861 0.17303954 -388.99097 0 1232600 -388.99097 -388.99097 0.032396394 0.021728578 0.059642126 0.015818479 -388.99097 0 1232700 -388.99097 -388.99097 0.0015434225 -0.0061614835 0.018416435 -0.0076246844 -388.99097 0 1232800 -388.99097 -388.99097 0.0006583771 0.00065743282 0.00067962248 0.00063807599 -388.99097 0 1232900 -388.99097 -388.99097 1.1977947e-07 2.7999877e-08 7.7289433e-08 2.5404911e-07 -388.99097 0 1233000 -388.99097 -388.99097 -2.6297876e-08 2.9258142e-07 -1.3550434e-07 -2.3597071e-07 -388.99097 0 1233021 -388.99097 -388.99097 1.6595879e-10 -4.8066535e-10 3.0713523e-09 -2.0928106e-09 -388.99097 0 Loop time of 0.815409 on 1 procs for 803 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 = -388.985907803 -388.99096535 -388.99096535 Force two-norm initial, final = 0.677508 9.14092e-12 Force max component initial, final = 0.549413 3.72098e-12 Final line search alpha, max atom move = 1 3.72098e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69039 | 0.69039 | 0.69039 | 0.0 | 84.67 Neigh | 0.032692 | 0.032692 | 0.032692 | 0.0 | 4.01 Comm | 0.023311 | 0.023311 | 0.023311 | 0.0 | 2.86 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.10 Other | | 0.06807 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1233021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233021 -388.98805 -388.98805 217.99646 259.75086 32.997007 361.2415 -388.98805 0 1233100 -388.99086 -388.99086 -13.644831 -25.646055 -31.472873 16.184434 -388.99086 0 1233200 -388.99098 -388.99098 3.3863532 6.3927168 -0.84652842 4.6128713 -388.99098 0 1233300 -388.99098 -388.99098 1.4100969 2.7171899 1.2515676 0.26153315 -388.99098 0 1233400 -388.99098 -388.99098 0.25485396 -1.2640563 2.9643779 -0.93575972 -388.99098 0 1233500 -388.99099 -388.99099 0.39864933 -0.35979997 0.5725025 0.98324545 -388.99099 0 1233600 -388.99099 -388.99099 0.10318601 -0.11864967 0.2884455 0.13976221 -388.99099 0 1233700 -388.99099 -388.99099 0.34797201 0.29848724 0.611182 0.1342468 -388.99099 0 1233800 -388.99099 -388.99099 0.0054820705 0.0070264596 0.0060353317 0.0033844201 -388.99099 0 1233900 -388.99099 -388.99099 -3.2261063e-06 -1.3181602e-05 3.3356049e-05 -2.9852766e-05 -388.99099 0 1234000 -388.99099 -388.99099 -2.2220631e-08 2.3714971e-08 1.9110176e-07 -2.8147862e-07 -388.99099 0 1234100 -388.99099 -388.99099 1.2488958e-09 6.5860241e-09 1.798618e-09 -4.6379547e-09 -388.99099 0 1234200 -388.99099 -388.99099 -2.9931587e-09 -4.1032843e-09 -1.5224743e-09 -3.3537176e-09 -388.99099 0 1234231 -388.99099 -388.99099 -2.037365e-09 -2.5966299e-09 -3.8213947e-09 3.0592962e-10 -388.99099 0 Loop time of 1.15471 on 1 procs for 1210 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 = -388.988051103 -388.990985152 -388.990985152 Force two-norm initial, final = 0.551255 6.70333e-12 Force max component initial, final = 0.437549 4.63188e-12 Final line search alpha, max atom move = 1 4.63188e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0054 | 1.0054 | 1.0054 | 0.0 | 87.07 Neigh | 0.016868 | 0.016868 | 0.016868 | 0.0 | 1.46 Comm | 0.031807 | 0.031807 | 0.031807 | 0.0 | 2.75 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.10 Other | | 0.09929 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1234231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234231 -388.99354 -388.99354 153.8421 196.36377 14.703939 250.4586 -388.99354 0 1234300 -388.9948 -388.9948 -7.422598 -26.040566 24.89733 -21.124557 -388.9948 0 1234400 -388.99484 -388.99484 0.55786228 0.53112427 0.28935812 0.85310443 -388.99484 0 1234500 -388.99484 -388.99484 0.44673704 0.17764636 0.44817186 0.71439289 -388.99484 0 1234600 -388.99484 -388.99484 -0.070437702 0.0133658 -0.26610439 0.041425485 -388.99484 0 1234700 -388.99484 -388.99484 -0.067743939 -0.046842897 -0.1000085 -0.056380423 -388.99484 0 1234776 -388.99484 -388.99484 -0.0058754141 -0.0070003703 -0.005393048 -0.0052328238 -388.99484 0 Loop time of 0.558763 on 1 procs for 545 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 = -388.993544979 -388.994842047 -388.994842047 Force two-norm initial, final = 0.392663 1.2488e-05 Force max component initial, final = 0.303519 8.48498e-06 Final line search alpha, max atom move = 1 8.48498e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47402 | 0.47402 | 0.47402 | 0.0 | 84.83 Neigh | 0.020415 | 0.020415 | 0.020415 | 0.0 | 3.65 Comm | 0.016155 | 0.016155 | 0.016155 | 0.0 | 2.89 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.09 Other | | 0.04755 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1234776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234776 -388.99843 -388.99843 84.544304 119.65911 -1.6603296 135.63413 -388.99843 0 1234800 -388.9987 -388.9987 -1.8038644 -6.8521435 -1.3192095 2.7597599 -388.9987 0 1234900 -388.99877 -388.99877 -5.6903565 -8.6746865 -0.45244639 -7.9439368 -388.99877 0 1235000 -388.99877 -388.99877 -0.28532783 -0.3390338 -0.31840994 -0.19853974 -388.99877 0 1235100 -388.99877 -388.99877 0.0067513775 0.0076154175 0.0054268887 0.0072118262 -388.99877 0 1235200 -388.99877 -388.99877 -1.4421881e-06 -1.3984211e-06 -1.4935201e-06 -1.4346233e-06 -388.99877 0 1235300 -388.99877 -388.99877 -3.7044373e-08 -3.424934e-08 -5.8245749e-08 -1.863803e-08 -388.99877 0 1235332 -388.99877 -388.99877 -1.1196771e-10 -1.5317138e-10 -1.7192456e-09 1.5365139e-09 -388.99877 0 Loop time of 0.573574 on 1 procs for 556 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 = -388.998429028 -388.998770798 -388.998770798 Force two-norm initial, final = 0.222168 3.55795e-12 Force max component initial, final = 0.164424 2.08474e-12 Final line search alpha, max atom move = 1 2.08474e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47812 | 0.47812 | 0.47812 | 0.0 | 83.36 Neigh | 0.030701 | 0.030701 | 0.030701 | 0.0 | 5.35 Comm | 0.016759 | 0.016759 | 0.016759 | 0.0 | 2.92 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.09 Other | | 0.04736 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1235332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235332 -389.00068 -389.00068 13.327801 35.972241 -16.393572 20.404733 -389.00068 0 1235400 -389.00068 -389.00068 -0.92119556 -0.8927123 -0.99408637 -0.87678802 -389.00068 0 1235500 -389.00068 -389.00068 -0.006332641 -0.014033956 -0.024864485 0.019900518 -389.00068 0 1235600 -389.00068 -389.00068 -2.9314581e-05 -1.6116906e-05 0.00049818132 -0.00057000816 -389.00068 0 1235700 -389.00068 -389.00068 -0.00084780238 -0.00086253457 -0.0008859004 -0.00079497216 -389.00068 0 1235800 -389.00068 -389.00068 2.6283271e-10 1.2347104e-08 5.267769e-08 -6.4236296e-08 -389.00068 0 1235878 -389.00068 -389.00068 3.0264872e-09 2.6929061e-09 4.9251528e-09 1.4614027e-09 -389.00068 0 Loop time of 0.51674 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000679343 -389.000683583 -389.000683583 Force two-norm initial, final = 0.0539891 9.93334e-12 Force max component initial, final = 0.0436153 5.97199e-12 Final line search alpha, max atom move = 1 5.97199e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45689 | 0.45689 | 0.45689 | 0.0 | 88.42 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.15 Comm | 0.013896 | 0.013896 | 0.013896 | 0.0 | 2.69 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.10 Other | | 0.0446 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1235878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235878 -388.99995 -388.99995 -56.673423 -48.54153 -30.249969 -91.228769 -388.99995 0 1235900 -389.00013 -389.00013 -31.859754 -56.948784 1.1305036 -39.760982 -389.00013 0 1236000 -389.00017 -389.00017 0.29227881 0.47699287 0.12778578 0.2720578 -389.00017 0 1236100 -389.00017 -389.00017 0.1104782 -0.075672248 0.20266053 0.20444631 -389.00017 0 1236200 -389.00017 -389.00017 0.00018804262 0.00038585035 0.0006493365 -0.000471059 -389.00017 0 1236300 -389.00017 -389.00017 3.7810445e-06 2.9726031e-06 3.9464349e-06 4.4240957e-06 -389.00017 0 1236400 -389.00017 -389.00017 2.2765329e-08 1.31781e-08 2.7189303e-08 2.7928585e-08 -389.00017 0 1236404 -389.00017 -389.00017 2.5595701e-09 7.5832576e-09 -2.989902e-09 3.0853546e-09 -389.00017 0 Loop time of 0.531347 on 1 procs for 526 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 = -388.999953197 -389.000170795 -389.000170795 Force two-norm initial, final = 0.134312 1.93201e-11 Force max component initial, final = 0.110615 9.19367e-12 Final line search alpha, max atom move = 1 9.19367e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45888 | 0.45888 | 0.45888 | 0.0 | 86.36 Neigh | 0.011664 | 0.011664 | 0.011664 | 0.0 | 2.20 Comm | 0.014654 | 0.014654 | 0.014654 | 0.0 | 2.76 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.09 Other | | 0.04558 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1236404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236404 -388.99755 -388.99755 -123.85054 -128.91835 -43.789986 -198.84328 -388.99755 0 1236500 -388.99851 -388.99851 -2.4752604 -2.1636128 -2.762512 -2.4996565 -388.99851 0 1236600 -388.99852 -388.99852 -0.17614021 -0.16786759 -0.37115953 0.010606511 -388.99852 0 1236700 -388.99852 -388.99852 -0.30216169 -0.28391177 0.074021055 -0.69659436 -388.99852 0 1236800 -388.99852 -388.99852 0.0049580772 0.00031368506 -0.013814888 0.028375434 -388.99852 0 1236900 -388.99852 -388.99852 0.00025461147 0.0012278605 -0.00192611 0.0014620839 -388.99852 0 1237000 -388.99852 -388.99852 9.8916792e-06 -9.724301e-05 5.6231755e-05 7.0686293e-05 -388.99852 0 1237100 -388.99852 -388.99852 7.5364393e-07 6.4970313e-06 -8.3851943e-06 4.1490948e-06 -388.99852 0 1237200 -388.99852 -388.99852 3.2186226e-08 8.0063636e-08 -1.5697045e-08 3.2192088e-08 -388.99852 0 1237211 -388.99852 -388.99852 -1.6404489e-08 -1.858314e-08 -1.095728e-08 -1.9673048e-08 -388.99852 0 Loop time of 0.827797 on 1 procs for 807 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 = -388.997554977 -388.998519971 -388.998519971 Force two-norm initial, final = 0.299101 3.91301e-11 Force max component initial, final = 0.241067 2.38503e-11 Final line search alpha, max atom move = 1 2.38503e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71308 | 0.71308 | 0.71308 | 0.0 | 86.14 Neigh | 0.020221 | 0.020221 | 0.020221 | 0.0 | 2.44 Comm | 0.022801 | 0.022801 | 0.022801 | 0.0 | 2.75 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.10 Other | | 0.07074 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1237211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237211 -388.99644 -388.99644 -187.29819 -200.6175 -57.448354 -303.82871 -388.99644 0 1237300 -388.99871 -388.99871 -24.488151 -34.168212 -15.29709 -23.99915 -388.99871 0 1237400 -388.99873 -388.99873 -0.64445017 -0.90449251 -0.70390527 -0.32495272 -388.99873 0 1237500 -388.99873 -388.99873 -0.76720627 0.047765716 -0.38621036 -1.9631742 -388.99873 0 1237600 -388.99873 -388.99873 0.0080493032 -0.0034284224 0.0105595 0.017016832 -388.99873 0 1237700 -388.99873 -388.99873 4.0410583e-05 0.0001056616 0.00011075052 -9.5180365e-05 -388.99873 0 1237800 -388.99873 -388.99873 -0.00011962809 0.00015579262 -0.00023775737 -0.00027691952 -388.99873 0 1237900 -388.99873 -388.99873 -1.054454e-06 -9.4537505e-07 -2.2535097e-06 3.5522735e-08 -388.99873 0 1237988 -388.99873 -388.99873 -3.102788e-08 -2.875691e-08 -2.3399098e-08 -4.0927633e-08 -388.99873 0 Loop time of 0.798316 on 1 procs for 777 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 = -388.99644429 -388.998732502 -388.998732502 Force two-norm initial, final = 0.457079 7.31743e-11 Force max component initial, final = 0.368244 4.96042e-11 Final line search alpha, max atom move = 1 4.96042e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67388 | 0.67388 | 0.67388 | 0.0 | 84.41 Neigh | 0.034591 | 0.034591 | 0.034591 | 0.0 | 4.33 Comm | 0.022715 | 0.022715 | 0.022715 | 0.0 | 2.85 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.09 Other | | 0.06626 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1237988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237988 -389.00117 -389.00117 -246.17249 -259.93311 -72.313755 -406.27061 -389.00117 0 1238000 -389.00397 -389.00397 -4.4726616 8.9998451 5.8154306 -28.23326 -389.00397 0 1238100 -389.00536 -389.00536 1.5845772 -2.4730851 -4.3205341 11.547351 -389.00536 0 1238200 -389.00537 -389.00537 0.65004074 0.6010921 0.78536048 0.56366962 -389.00537 0 1238300 -389.00537 -389.00537 0.096233311 0.075648966 0.075158622 0.13789235 -389.00537 0 1238400 -389.00537 -389.00537 -0.0022544162 -0.026322541 0.11981033 -0.10025103 -389.00537 0 1238500 -389.00537 -389.00537 0.00079509178 0.00081813427 0.00077906403 0.00078807704 -389.00537 0 1238509 -389.00537 -389.00537 0.00093150195 0.00090127331 0.0014441961 0.00044903648 -389.00537 0 Loop time of 0.550277 on 1 procs for 521 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 = -389.001168135 -389.005371627 -389.005371627 Force two-norm initial, final = 0.60486 2.46623e-06 Force max component initial, final = 0.492192 1.74833e-06 Final line search alpha, max atom move = 1 1.74833e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44815 | 0.44815 | 0.44815 | 0.0 | 81.44 Neigh | 0.039457 | 0.039457 | 0.039457 | 0.0 | 7.17 Comm | 0.016873 | 0.016873 | 0.016873 | 0.0 | 3.07 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.09 Other | | 0.04521 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1238509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238509 -389.01741 -389.01741 -297.46034 -301.36019 -88.73621 -502.28464 -389.01741 0 1238600 -389.02387 -389.02387 5.3924915 5.7323648 6.3889611 4.0561487 -389.02387 0 1238700 -389.02389 -389.02389 2.6901759 2.8974746 0.35947704 4.8135759 -389.02389 0 1238800 -389.02389 -389.02389 1.0158473 3.3205534 0.31812565 -0.59113715 -389.02389 0 1238900 -389.0239 -389.0239 0.43755403 0.45600199 0.50718025 0.34947985 -389.0239 0 1239000 -389.0239 -389.0239 -0.031145506 -0.031488067 -0.0015756799 -0.060372772 -389.0239 0 1239100 -389.0239 -389.0239 0.0024912713 0.0038058217 0.0062409981 -0.0025730057 -389.0239 0 1239200 -389.0239 -389.0239 -2.8392373e-05 2.4455241e-05 6.6002912e-05 -0.00017563527 -389.0239 0 1239300 -389.0239 -389.0239 -1.1292137e-08 2.2583984e-07 1.6714101e-08 -2.7643035e-07 -389.0239 0 1239400 -389.0239 -389.0239 1.4733758e-08 -1.7629653e-08 -3.5101231e-09 6.534105e-08 -389.0239 0 1239500 -389.0239 -389.0239 -9.1755095e-10 1.4480066e-10 -2.6772401e-10 -2.6297295e-09 -389.0239 0 1239501 -389.0239 -389.0239 1.9974954e-10 -6.8118209e-11 1.3493235e-10 5.3243447e-10 -389.0239 0 Loop time of 1.00386 on 1 procs for 992 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 = -389.017405688 -389.023895657 -389.023895657 Force two-norm initial, final = 0.735153 1.19884e-12 Force max component initial, final = 0.608148 6.44653e-13 Final line search alpha, max atom move = 1 6.44653e-13 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8482 | 0.8482 | 0.8482 | 0.0 | 84.49 Neigh | 0.041204 | 0.041204 | 0.041204 | 0.0 | 4.10 Comm | 0.028799 | 0.028799 | 0.028799 | 0.0 | 2.87 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.09 Other | | 0.08455 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1239501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239501 -389.05054 -389.05054 -334.3536 -317.6311 -104.81341 -580.61627 -389.05054 0 1239600 -389.05888 -389.05888 -17.215014 -23.107275 -4.3452916 -24.192474 -389.05888 0 1239700 -389.05897 -389.05897 -1.9854007 -2.5798064 -1.5615961 -1.8147996 -389.05897 0 1239800 -389.05897 -389.05897 0.709959 1.0351846 0.60856313 0.48612927 -389.05897 0 1239900 -389.05897 -389.05897 -0.28750325 -0.82203067 0.56355954 -0.60403861 -389.05897 0 1240000 -389.05897 -389.05897 -0.04593093 -0.034776671 -0.21587589 0.11285977 -389.05897 0 1240100 -389.05897 -389.05897 -0.05880735 -0.031216011 0.010774764 -0.1559808 -389.05897 0 1240200 -389.05897 -389.05897 -0.01925901 -0.09569396 -0.01627975 0.054196681 -389.05897 0 1240300 -389.05897 -389.05897 5.4481733e-05 0.013898808 -0.0019956141 -0.011739749 -389.05897 0 1240400 -389.05897 -389.05897 -8.4382438e-05 -0.00010197804 -0.00025339482 0.00010222555 -389.05897 0 1240500 -389.05897 -389.05897 3.2492947e-06 2.3828848e-06 3.008325e-06 4.3566743e-06 -389.05897 0 1240600 -389.05897 -389.05897 -1.2026225e-07 -3.1941965e-07 -4.0212313e-07 3.6075604e-07 -389.05897 0 1240700 -389.05897 -389.05897 -1.6813247e-08 -3.4906808e-08 -1.8979902e-08 3.446969e-09 -389.05897 0 1240721 -389.05897 -389.05897 4.2614355e-09 -7.4366505e-11 1.2013837e-08 8.448359e-10 -389.05897 0 Loop time of 1.19153 on 1 procs for 1220 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 = -389.050541162 -389.058971711 -389.058971711 Force two-norm initial, final = 0.832116 1.55004e-11 Force max component initial, final = 0.702462 1.45204e-11 Final line search alpha, max atom move = 1 1.45204e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0189 | 1.0189 | 1.0189 | 0.0 | 85.51 Neigh | 0.038093 | 0.038093 | 0.038093 | 0.0 | 3.20 Comm | 0.033733 | 0.033733 | 0.033733 | 0.0 | 2.83 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.02 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.09 Other | | 0.09946 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1240721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240721 -389.10286 -389.10286 -348.19928 -303.8858 -116.03873 -624.6733 -389.10286 0 1240800 -389.11167 -389.11167 19.655229 1.2198089 12.072711 45.673167 -389.11167 0 1240900 -389.11193 -389.11193 5.3073602 11.064665 10.596587 -5.7391711 -389.11193 0 1241000 -389.11197 -389.11197 0.53579043 1.8878953 0.53823735 -0.8187613 -389.11197 0 1241100 -389.11197 -389.11197 -0.1935782 -0.46386493 -0.080484709 -0.03638495 -389.11197 0 1241200 -389.11197 -389.11197 -0.13382748 -0.16108078 -0.055458859 -0.18494281 -389.11197 0 1241300 -389.11197 -389.11197 -0.018007514 -0.015055054 0.0034910226 -0.04245851 -389.11197 0 1241400 -389.11197 -389.11197 -0.0083937049 -0.03063512 0.038070699 -0.032616694 -389.11197 0 1241500 -389.11197 -389.11197 -0.00025742925 0.0074317137 -0.0094238355 0.001219834 -389.11197 0 1241600 -389.11197 -389.11197 -8.5985499e-07 -1.7917314e-05 -4.9221753e-06 2.0259924e-05 -389.11197 0 1241693 -389.11197 -389.11197 -1.9122604e-09 1.0828916e-09 -1.3878849e-09 -5.431788e-09 -389.11197 0 Loop time of 1.00812 on 1 procs for 972 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 = -389.102863432 -389.111967464 -389.111967464 Force two-norm initial, final = 0.875403 9.12526e-12 Force max component initial, final = 0.755127 6.5666e-12 Final line search alpha, max atom move = 1 6.5666e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83449 | 0.83449 | 0.83449 | 0.0 | 82.78 Neigh | 0.059969 | 0.059969 | 0.059969 | 0.0 | 5.95 Comm | 0.03041 | 0.03041 | 0.03041 | 0.0 | 3.02 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.09 Other | | 0.08216 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241693 -389.17129 -389.17129 -336.98176 -264.52795 -119.60566 -626.81169 -389.17129 0 1241700 -389.17588 -389.17588 -26.257016 -9.042216 -12.1255 -57.603334 -389.17588 0 1241800 -389.1795 -389.1795 13.153937 14.834974 11.80146 12.825377 -389.1795 0 1241900 -389.17957 -389.17957 1.7507468 -0.9108451 2.6075156 3.5555699 -389.17957 0 1242000 -389.17957 -389.17957 0.9989048 0.76660435 -0.21639878 2.4465088 -389.17957 0 1242100 -389.17957 -389.17957 0.089810014 0.092535857 0.55241833 -0.37552414 -389.17957 0 1242200 -389.17957 -389.17957 0.47929002 0.25256464 0.92684925 0.25845618 -389.17957 0 1242268 -389.17957 -389.17957 0.14085339 0.15096918 0.13273123 0.13885977 -389.17957 0 Loop time of 0.586485 on 1 procs for 575 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 = -389.17128776 -389.179570092 -389.179570092 Force two-norm initial, final = 0.85914 0.000336702 Force max component initial, final = 0.757073 0.000182201 Final line search alpha, max atom move = 1 0.000182201 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4813 | 0.4813 | 0.4813 | 0.0 | 82.07 Neigh | 0.039951 | 0.039951 | 0.039951 | 0.0 | 6.81 Comm | 0.018092 | 0.018092 | 0.018092 | 0.0 | 3.08 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.04648 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1242268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242268 -389.24816 -389.24816 -304.29582 -209.80871 -114.06442 -589.01433 -389.24816 0 1242300 -389.25368 -389.25368 -75.734296 -71.330403 -84.874412 -70.998072 -389.25368 0 1242400 -389.25464 -389.25464 0.64316605 3.4652911 1.0186167 -2.5544097 -389.25464 0 1242500 -389.25465 -389.25465 -0.049464784 -0.28929573 0.10438853 0.036512848 -389.25465 0 1242600 -389.25465 -389.25465 -0.1278728 0.33379071 -0.065357812 -0.65205131 -389.25465 0 1242700 -389.25465 -389.25465 -0.0081796508 0.00065257147 -0.0073758983 -0.017815625 -389.25465 0 1242800 -389.25465 -389.25465 -9.5429085e-05 -7.8036797e-05 -0.00011640764 -9.1842823e-05 -389.25465 0 1242900 -389.25465 -389.25465 1.681612e-07 1.1482925e-06 -6.9303158e-07 4.9222622e-08 -389.25465 0 1243000 -389.25465 -389.25465 1.1380637e-09 7.5287903e-10 6.1321377e-10 2.0480983e-09 -389.25465 0 1243050 -389.25465 -389.25465 -1.868569e-10 -2.215412e-09 -6.6661371e-10 2.321455e-09 -389.25465 0 Loop time of 0.798566 on 1 procs for 782 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 = -389.248161664 -389.254650326 -389.254650326 Force two-norm initial, final = 0.790462 9.79147e-12 Force max component initial, final = 0.71088 2.80219e-12 Final line search alpha, max atom move = 1 2.80219e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66396 | 0.66396 | 0.66396 | 0.0 | 83.14 Neigh | 0.045214 | 0.045214 | 0.045214 | 0.0 | 5.66 Comm | 0.023071 | 0.023071 | 0.023071 | 0.0 | 2.89 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.11 Other | | 0.06527 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 109 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 : 1243050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243050 -389.32399 -389.32399 -258.48208 -153.677 -100.67885 -521.09041 -389.32399 0 1243100 -389.32803 -389.32803 -47.359789 -36.040617 -8.5934014 -97.445348 -389.32803 0 1243200 -389.32846 -389.32846 0.57369059 0.16285259 0.84145798 0.7167612 -389.32846 0 1243300 -389.32847 -389.32847 -0.26467233 -0.33900109 -0.50482195 0.049806045 -389.32847 0 1243400 -389.32847 -389.32847 -0.24921874 -0.10123495 -0.11858552 -0.52783575 -389.32847 0 1243500 -389.32847 -389.32847 -0.71183418 -1.3386295 -0.39978064 -0.39709245 -389.32847 0 1243600 -389.32847 -389.32847 -0.18484108 -0.35471874 0.087087979 -0.28689248 -389.32847 0 1243700 -389.32847 -389.32847 -0.069798792 -0.087899585 -0.036200044 -0.085296745 -389.32847 0 1243800 -389.32847 -389.32847 0.010275793 0.0058976373 0.012716475 0.012213265 -389.32847 0 1243900 -389.32847 -389.32847 -4.703489e-05 -3.5216079e-05 -4.5710384e-05 -6.0178207e-05 -389.32847 0 1244000 -389.32847 -389.32847 -2.0942009e-06 -3.9597792e-07 -3.5095415e-06 -2.3770834e-06 -389.32847 0 1244100 -389.32847 -389.32847 2.4538897e-09 -5.9152187e-09 -6.9693347e-09 2.0246223e-08 -389.32847 0 1244157 -389.32847 -389.32847 -8.0094352e-09 -1.3538345e-08 -4.540358e-09 -5.9496025e-09 -389.32847 0 Loop time of 1.10373 on 1 procs for 1107 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 = -389.323989459 -389.32846976 -389.32846976 Force two-norm initial, final = 0.686325 4.79414e-11 Force max component initial, final = 0.628507 1.6319e-11 Final line search alpha, max atom move = 1 1.6319e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93361 | 0.93361 | 0.93361 | 0.0 | 84.59 Neigh | 0.046851 | 0.046851 | 0.046851 | 0.0 | 4.24 Comm | 0.031623 | 0.031623 | 0.031623 | 0.0 | 2.87 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.09 Other | | 0.09046 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 100 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 : 1244157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244157 -389.39009 -389.39009 -207.5275 -107.27476 -81.370996 -433.93675 -389.39009 0 1244200 -389.39254 -389.39254 54.410376 52.407211 30.735928 80.08799 -389.39254 0 1244300 -389.39279 -389.39279 1.011597 4.0691299 -5.080408 4.046069 -389.39279 0 1244400 -389.39279 -389.39279 0.11933882 2.0254871 -1.2873698 -0.38010083 -389.39279 0 1244500 -389.39279 -389.39279 -0.00019568148 -0.014995242 -0.0059553676 0.020363566 -389.39279 0 1244597 -389.39279 -389.39279 -2.3807676e-05 0.0014111304 -0.00051443443 -0.00096811898 -389.39279 0 Loop time of 0.483262 on 1 procs for 440 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 = -389.390085304 -389.392793228 -389.392793228 Force two-norm initial, final = 0.562764 2.22117e-06 Force max component initial, final = 0.52313 1.70033e-06 Final line search alpha, max atom move = 1 1.70033e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38382 | 0.38382 | 0.38382 | 0.0 | 79.42 Neigh | 0.044404 | 0.044404 | 0.044404 | 0.0 | 9.19 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 3.08 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.09 Other | | 0.03968 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 1244597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244597 -389.43988 -389.43988 -157.1221 -76.48286 -58.986748 -335.89669 -389.43988 0 1244600 -389.43998 -389.43998 122.90086 82.295363 74.57133 211.83588 -389.43998 0 1244700 -389.44125 -389.44125 -1.5313151 -5.171765 1.7907844 -1.2129646 -389.44125 0 1244800 -389.44125 -389.44125 1.0905784 1.4792602 1.16763 0.62484492 -389.44125 0 1244900 -389.44125 -389.44125 0.9232776 0.88173522 1.1978388 0.69025875 -389.44125 0 1245000 -389.44125 -389.44125 0.18741243 0.1298377 0.17099564 0.26140395 -389.44125 0 1245100 -389.44125 -389.44125 0.093058521 0.022215529 0.026231679 0.23072835 -389.44125 0 1245200 -389.44125 -389.44125 0.074921237 -0.0016829558 0.039373077 0.18707359 -389.44125 0 1245300 -389.44125 -389.44125 0.00370011 -0.017694322 0.0052130971 0.023581555 -389.44125 0 1245400 -389.44125 -389.44125 0.00056507576 0.00041794895 0.00086215057 0.00041512775 -389.44125 0 1245500 -389.44125 -389.44125 -3.9810918e-07 -3.1914306e-07 -3.6611095e-07 -5.0907353e-07 -389.44125 0 1245600 -389.44125 -389.44125 -4.0809236e-09 1.9715706e-08 -1.2938642e-08 -1.9019835e-08 -389.44125 0 1245626 -389.44125 -389.44125 -2.3313265e-09 -4.0890942e-09 -5.4797815e-10 -2.3569071e-09 -389.44125 0 Loop time of 1.03195 on 1 procs for 1029 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 = -389.439877289 -389.441254889 -389.441254889 Force two-norm initial, final = 0.430784 6.26339e-12 Force max component initial, final = 0.404789 4.92596e-12 Final line search alpha, max atom move = 1 4.92596e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88819 | 0.88819 | 0.88819 | 0.0 | 86.07 Neigh | 0.024967 | 0.024967 | 0.024967 | 0.0 | 2.42 Comm | 0.02887 | 0.02887 | 0.02887 | 0.0 | 2.80 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.09 Other | | 0.08872 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 1245626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245626 -389.46934 -389.46934 -106.31237 -54.728126 -36.005184 -228.2038 -389.46934 0 1245700 -389.46983 -389.46983 -7.8007239 0.26403217 -22.712998 -0.95320548 -389.46983 0 1245800 -389.46984 -389.46984 -0.1854524 -1.009458 1.0604988 -0.60739803 -389.46984 0 1245900 -389.46984 -389.46984 0.11569146 0.22455498 -0.21935223 0.34187162 -389.46984 0 1245939 -389.46984 -389.46984 -0.0019863864 -0.00056687616 0.0010710435 -0.0064633267 -389.46984 0 Loop time of 0.320002 on 1 procs for 313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469335107 -389.469843012 -389.469843012 Force two-norm initial, final = 0.290495 2.48904e-05 Force max component initial, final = 0.274937 7.7877e-06 Final line search alpha, max atom move = 1 7.7877e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2583 | 0.2583 | 0.2583 | 0.0 | 80.72 Neigh | 0.026515 | 0.026515 | 0.026515 | 0.0 | 8.29 Comm | 0.009727 | 0.009727 | 0.009727 | 0.0 | 3.04 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.09 Other | | 0.02513 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1245939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245939 -389.47689 -389.47689 -55.357713 -33.864884 -15.015802 -117.19245 -389.47689 0 1246000 -389.47698 -389.47698 15.177779 9.4621781 21.494825 14.576334 -389.47698 0 1246100 -389.47698 -389.47698 0.0034087392 0.047968779 -0.012790288 -0.024952273 -389.47698 0 1246200 -389.47698 -389.47698 -0.0023619033 -0.0028691325 -0.0026797444 -0.001536833 -389.47698 0 1246300 -389.47698 -389.47698 -2.7720378e-07 2.4730105e-07 -6.4238146e-07 -4.3653092e-07 -389.47698 0 1246400 -389.47698 -389.47698 -2.6547469e-08 -8.9321105e-09 -1.7477545e-08 -5.3232753e-08 -389.47698 0 1246478 -389.47698 -389.47698 -1.8216266e-08 -1.7482682e-08 -2.0474321e-08 -1.6691796e-08 -389.47698 0 Loop time of 0.568014 on 1 procs for 539 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 = -389.47689462 -389.476980023 -389.476980023 Force two-norm initial, final = 0.148792 3.89206e-11 Force max component initial, final = 0.141168 2.46602e-11 Final line search alpha, max atom move = 1 2.46602e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48677 | 0.48677 | 0.48677 | 0.0 | 85.70 Neigh | 0.016922 | 0.016922 | 0.016922 | 0.0 | 2.98 Comm | 0.015914 | 0.015914 | 0.015914 | 0.0 | 2.80 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.09 Other | | 0.04779 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 1246478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246478 -389.46353 -389.46353 -4.3842067 -8.5416743 2.367391 -6.9783368 -389.46353 0 1246500 -389.46358 -389.46358 -0.0080214931 1.0542783 -1.0174172 -0.060925632 -389.46358 0 1246600 -389.46358 -389.46358 -0.00038963554 -0.00037537828 -0.00043050464 -0.00036302371 -389.46358 0 1246700 -389.46358 -389.46358 -4.6068109e-05 -2.4734954e-05 -4.1532838e-05 -7.1936535e-05 -389.46358 0 1246800 -389.46358 -389.46358 -1.0514676e-07 -6.4273244e-08 -1.451678e-07 -1.0599924e-07 -389.46358 0 1246900 -389.46358 -389.46358 2.4114476e-09 1.8630756e-09 3.1699421e-09 2.2013251e-09 -389.46358 0 1246967 -389.46358 -389.46358 2.3571926e-09 2.0244739e-09 2.178417e-09 2.8686868e-09 -389.46358 0 Loop time of 0.486897 on 1 procs for 489 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 = -389.463528143 -389.463577061 -389.463577061 Force two-norm initial, final = 0.0308186 6.00716e-12 Force max component initial, final = 0.0102883 3.45529e-12 Final line search alpha, max atom move = 1 3.45529e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42924 | 0.42924 | 0.42924 | 0.0 | 88.16 Neigh | 0.0027213 | 0.0027213 | 0.0027213 | 0.0 | 0.56 Comm | 0.012825 | 0.012825 | 0.012825 | 0.0 | 2.63 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.10 Other | | 0.04154 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1246967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246967 -389.43231 -389.43231 46.879387 25.509189 15.925374 99.203597 -389.43231 0 1247000 -389.43261 -389.43261 2.4577966 -3.6284027 7.7954372 3.2063553 -389.43261 0 1247100 -389.43263 -389.43263 -0.24270441 -0.31967077 -0.6542112 0.24576873 -389.43263 0 1247200 -389.43263 -389.43263 -0.15769046 -0.50540813 -0.012017194 0.044353939 -389.43263 0 1247300 -389.43263 -389.43263 -0.1998549 -0.25533318 -0.03895594 -0.30527559 -389.43263 0 1247400 -389.43263 -389.43263 -0.0086173493 -0.0094690252 -0.0087034857 -0.007679537 -389.43263 0 1247500 -389.43263 -389.43263 -7.1537538e-06 6.950999e-05 -0.00012149736 3.0526107e-05 -389.43263 0 1247600 -389.43263 -389.43263 -2.9839262e-06 -3.0621809e-06 -2.8480166e-06 -3.0415812e-06 -389.43263 0 1247700 -389.43263 -389.43263 -2.3940761e-09 1.2204637e-08 -1.245774e-08 -6.9291255e-09 -389.43263 0 1247779 -389.43263 -389.43263 -1.6529351e-09 -1.6836356e-09 -8.4273733e-10 -2.4324323e-09 -389.43263 0 Loop time of 0.787904 on 1 procs for 812 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 = -389.43230624 -389.4326278 -389.4326278 Force two-norm initial, final = 0.137784 4.52697e-12 Force max component initial, final = 0.119489 2.92971e-12 Final line search alpha, max atom move = 1 2.92971e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68146 | 0.68146 | 0.68146 | 0.0 | 86.49 Neigh | 0.014351 | 0.014351 | 0.014351 | 0.0 | 1.82 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 2.75 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.10 Other | | 0.06946 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1247779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247779 -389.38789 -389.38789 94.208982 63.196694 24.996883 194.43337 -389.38789 0 1247800 -389.38858 -389.38858 -13.142313 -12.882063 -13.736135 -12.80874 -389.38858 0 1247900 -389.3887 -389.3887 0.66994226 -0.029761511 1.3160099 0.72357841 -389.3887 0 1248000 -389.3887 -389.3887 0.11358747 0.1026419 0.20175257 0.036367959 -389.3887 0 1248100 -389.3887 -389.3887 0.00082592729 0.0031747689 -0.00028816957 -0.00040881749 -389.3887 0 1248200 -389.3887 -389.3887 -2.3171928e-05 -2.8108194e-05 -1.9768127e-05 -2.1639463e-05 -389.3887 0 1248300 -389.3887 -389.3887 9.074937e-08 9.3227255e-08 9.3263067e-08 8.5757787e-08 -389.3887 0 1248400 -389.3887 -389.3887 2.0900355e-09 2.6936089e-09 4.5002717e-09 -9.2377425e-10 -389.3887 0 1248416 -389.3887 -389.3887 6.9124828e-10 8.6800972e-10 6.0692258e-10 5.9881254e-10 -389.3887 0 Loop time of 0.633011 on 1 procs for 637 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 = -389.387893646 -389.388696441 -389.388696441 Force two-norm initial, final = 0.261817 1.77842e-12 Force max component initial, final = 0.234211 1.04577e-12 Final line search alpha, max atom move = 1 1.04577e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53683 | 0.53683 | 0.53683 | 0.0 | 84.81 Neigh | 0.023304 | 0.023304 | 0.023304 | 0.0 | 3.68 Comm | 0.018234 | 0.018234 | 0.018234 | 0.0 | 2.88 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.10 Other | | 0.05389 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248416 -389.33598 -389.33598 134.66195 100.11287 29.830458 274.04252 -389.33598 0 1248500 -389.33733 -389.33733 5.6821844 5.5001955 9.0622533 2.4841042 -389.33733 0 1248600 -389.33734 -389.33734 -1.6471646 -0.89645909 -1.5150243 -2.5300104 -389.33734 0 1248700 -389.33734 -389.33734 -1.3166883 -0.54573288 -1.9571429 -1.4471893 -389.33734 0 1248800 -389.33734 -389.33734 0.42726105 0.83710184 0.3573931 0.087288214 -389.33734 0 1248900 -389.33734 -389.33734 0.33398757 0.17411371 0.10266749 0.72518152 -389.33734 0 1249000 -389.33734 -389.33734 0.052022795 0.04602238 0.17822849 -0.068182487 -389.33734 0 1249100 -389.33734 -389.33734 0.023546616 0.042243361 0.053318207 -0.024921721 -389.33734 0 1249200 -389.33734 -389.33734 9.1687847e-05 0.0027494328 -0.00069050339 -0.0017838659 -389.33734 0 1249300 -389.33734 -389.33734 1.0239364e-05 1.8296039e-05 -7.1151487e-06 1.9537203e-05 -389.33734 0 1249400 -389.33734 -389.33734 1.8389796e-08 9.0108431e-09 1.1591425e-08 3.4567118e-08 -389.33734 0 1249500 -389.33734 -389.33734 -1.5465761e-08 -1.8615825e-08 -1.3097527e-08 -1.468393e-08 -389.33734 0 1249507 -389.33734 -389.33734 5.9768336e-09 5.9294018e-09 4.1756023e-09 7.8254967e-09 -389.33734 0 Loop time of 1.13206 on 1 procs for 1091 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 = -389.335975199 -389.337344226 -389.337344226 Force two-norm initial, final = 0.367677 1.35041e-11 Force max component initial, final = 0.330161 9.42707e-12 Final line search alpha, max atom move = 1 9.42707e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96364 | 0.96364 | 0.96364 | 0.0 | 85.12 Neigh | 0.038737 | 0.038737 | 0.038737 | 0.0 | 3.42 Comm | 0.031965 | 0.031965 | 0.031965 | 0.0 | 2.82 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.02 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.09 Other | | 0.09638 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 80 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 : 1249507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249507 -389.28254 -389.28254 166.08077 132.54624 31.297631 334.39843 -389.28254 0 1249600 -389.2844 -389.2844 -17.579654 -14.178554 -33.229523 -5.3308871 -389.2844 0 1249700 -389.28442 -389.28442 -0.96469308 -1.1090382 -1.0288278 -0.7562133 -389.28442 0 1249800 -389.28442 -389.28442 -0.0093389222 -0.0092236626 -0.0084835537 -0.01030955 -389.28442 0 1249900 -389.28442 -389.28442 1.3025815e-08 -3.7752544e-05 -6.3409886e-05 0.00010120151 -389.28442 0 Loop time of 0.408885 on 1 procs for 393 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 = -389.282542008 -389.284424664 -389.284424664 Force two-norm initial, final = 0.449141 3.02826e-07 Force max component initial, final = 0.402975 1.21941e-07 Final line search alpha, max atom move = 1 1.21941e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33084 | 0.33084 | 0.33084 | 0.0 | 80.91 Neigh | 0.03287 | 0.03287 | 0.03287 | 0.0 | 8.04 Comm | 0.012466 | 0.012466 | 0.012466 | 0.0 | 3.05 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.09 Other | | 0.0323 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1249900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249900 -389.23309 -389.23309 185.72128 156.06254 30.252938 370.84835 -389.23309 0 1250000 -389.23526 -389.23526 13.311552 13.199178 14.080178 12.655301 -389.23526 0 1250100 -389.23528 -389.23528 -1.2955454 -2.9632501 -0.93813113 0.014745143 -389.23528 0 1250200 -389.23528 -389.23528 -1.1871648 -1.9678305 -1.4376142 -0.15604988 -389.23528 0 1250300 -389.23528 -389.23528 0.019966233 0.015084005 0.019907835 0.02490686 -389.23528 0 1250400 -389.23528 -389.23528 3.0357407e-05 1.5417195e-05 -6.3157261e-06 8.1970751e-05 -389.23528 0 1250500 -389.23528 -389.23528 6.6060062e-07 -2.4573238e-06 1.7668583e-06 2.6722674e-06 -389.23528 0 1250600 -389.23528 -389.23528 -2.0746989e-09 -5.2526217e-09 1.9024819e-09 -2.873957e-09 -389.23528 0 1250657 -389.23528 -389.23528 -1.7804498e-09 -6.1620741e-10 -2.7294801e-09 -1.9956619e-09 -389.23528 0 Loop time of 0.758525 on 1 procs for 757 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 = -389.233092085 -389.235283401 -389.235283401 Force two-norm initial, final = 0.499093 4.44933e-12 Force max component initial, final = 0.447039 3.2922e-12 Final line search alpha, max atom move = 1 3.2922e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63316 | 0.63316 | 0.63316 | 0.0 | 83.47 Neigh | 0.038096 | 0.038096 | 0.038096 | 0.0 | 5.02 Comm | 0.022205 | 0.022205 | 0.022205 | 0.0 | 2.93 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.09 Other | | 0.06423 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 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 : 1250657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250657 -389.19185 -389.19185 191.03734 165.91138 27.829418 379.37123 -389.19185 0 1250700 -389.19381 -389.19381 -4.4559971 -17.552734 25.868333 -21.68359 -389.19381 0 1250800 -389.19401 -389.19401 3.38804 5.5017197 7.5274342 -2.8650339 -389.19401 0 1250900 -389.19401 -389.19401 0.78123368 1.6652578 0.19991166 0.47853161 -389.19401 0 1251000 -389.19401 -389.19401 0.49869377 0.090677143 0.77728401 0.62812017 -389.19401 0 1251100 -389.19401 -389.19401 0.0084911664 0.22282247 -0.11643469 -0.080914282 -389.19401 0 1251200 -389.19401 -389.19401 0.020620694 0.035346574 -0.026646141 0.053161649 -389.19401 0 1251300 -389.19401 -389.19401 0.070649955 0.066739438 0.026166654 0.11904377 -389.19401 0 1251400 -389.19401 -389.19401 -0.032137511 -0.047085315 0.0027887523 -0.05211597 -389.19401 0 1251500 -389.19401 -389.19401 -5.1768319e-06 -1.5329115e-05 1.2536393e-05 -1.2737773e-05 -389.19401 0 1251532 -389.19401 -389.19401 -6.1973173e-05 -0.00010300555 -5.3306933e-05 -2.9607032e-05 -389.19401 0 Loop time of 0.870626 on 1 procs for 875 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 = -389.191845117 -389.194012413 -389.194012413 Force two-norm initial, final = 0.51099 1.45184e-07 Force max component initial, final = 0.45748 1.24246e-07 Final line search alpha, max atom move = 1 1.24246e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74167 | 0.74167 | 0.74167 | 0.0 | 85.19 Neigh | 0.030024 | 0.030024 | 0.030024 | 0.0 | 3.45 Comm | 0.024556 | 0.024556 | 0.024556 | 0.0 | 2.82 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.16 Other | | 0.0728 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1251532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251532 -389.1612 -389.1612 180.04487 157.59651 24.982621 357.55549 -389.1612 0 1251600 -389.16292 -389.16292 -1.0472816 -0.71541795 -3.7685681 1.3421411 -389.16292 0 1251700 -389.16297 -389.16297 -0.22087963 0.22306544 -0.47976592 -0.4059384 -389.16297 0 1251800 -389.16298 -389.16298 -0.20252963 -0.32252217 -0.013321102 -0.27174562 -389.16298 0 1251900 -389.16298 -389.16298 0.0016231249 0.025180829 -0.054127838 0.033816384 -389.16298 0 1252000 -389.16298 -389.16298 0.031416555 0.032242486 0.033132479 0.028874699 -389.16298 0 1252100 -389.16298 -389.16298 -0.0008387817 -0.00082396211 -0.0010259203 -0.0006664627 -389.16298 0 1252200 -389.16298 -389.16298 6.9215819e-06 5.8382892e-06 8.7717114e-06 6.1547451e-06 -389.16298 0 1252300 -389.16298 -389.16298 5.2024278e-07 9.4692336e-07 -1.7261876e-07 7.8642374e-07 -389.16298 0 1252367 -389.16298 -389.16298 4.2117034e-09 4.9349525e-09 4.3418467e-09 3.3583111e-09 -389.16298 0 Loop time of 0.847575 on 1 procs for 835 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 = -389.161200701 -389.16297532 -389.16297532 Force two-norm initial, final = 0.480142 1.0398e-11 Force max component initial, final = 0.431342 5.95481e-12 Final line search alpha, max atom move = 1 5.95481e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72043 | 0.72043 | 0.72043 | 0.0 | 85.00 Neigh | 0.029807 | 0.029807 | 0.029807 | 0.0 | 3.52 Comm | 0.023949 | 0.023949 | 0.023949 | 0.0 | 2.83 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.09 Other | | 0.07244 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 68 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252367 -389.14168 -389.14168 152.12742 128.22266 22.076973 306.08263 -389.14168 0 1252400 -389.14262 -389.14262 10.577883 13.629638 7.3027297 10.801281 -389.14262 0 1252500 -389.14281 -389.14281 -0.23875712 -0.67434929 2.2187303 -2.2606524 -389.14281 0 1252600 -389.14281 -389.14281 -0.73565618 -0.45568559 -1.9432333 0.19195037 -389.14281 0 1252700 -389.14281 -389.14281 -0.068068051 -0.053866449 -0.018866481 -0.13147122 -389.14281 0 1252800 -389.14281 -389.14281 0.0067762298 0.039582303 -0.0039216498 -0.015331964 -389.14281 0 1252900 -389.14281 -389.14281 -0.0090993905 -2.198677e-05 -0.067623165 0.040346981 -389.14281 0 1253000 -389.14281 -389.14281 0.0012157564 0.0059001961 9.4488828e-05 -0.0023474157 -389.14281 0 1253100 -389.14281 -389.14281 6.8148567e-06 -3.9467538e-05 -4.2392354e-05 0.00010230446 -389.14281 0 1253200 -389.14281 -389.14281 -1.5998581e-08 1.0583183e-07 -4.1136671e-07 2.5753914e-07 -389.14281 0 1253290 -389.14281 -389.14281 4.0005016e-09 -1.7142463e-08 4.0899362e-09 2.5054032e-08 -389.14281 0 Loop time of 0.94999 on 1 procs for 923 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 = -389.141676352 -389.142809919 -389.142809919 Force two-norm initial, final = 0.406192 3.78049e-11 Force max component initial, final = 0.369387 3.02329e-11 Final line search alpha, max atom move = 1 3.02329e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80522 | 0.80522 | 0.80522 | 0.0 | 84.76 Neigh | 0.035444 | 0.035444 | 0.035444 | 0.0 | 3.73 Comm | 0.027335 | 0.027335 | 0.027335 | 0.0 | 2.88 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.10 Other | | 0.08089 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1253290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253290 -389.13249 -389.13249 111.48028 80.921799 19.694612 233.82442 -389.13249 0 1253300 -389.13275 -389.13275 23.977844 49.451728 60.298176 -37.816373 -389.13275 0 1253400 -389.13299 -389.13299 -2.9171381 -2.3678645 -5.6084298 -0.77512 -389.13299 0 1253500 -389.133 -389.133 -2.5355144 -5.0149629 -0.44736794 -2.1442125 -389.133 0 1253600 -389.133 -389.133 -1.2643613 -1.0617362 -2.1328048 -0.5985428 -389.133 0 1253700 -389.133 -389.133 0.31322441 0.35913747 0.27989511 0.30064065 -389.133 0 1253800 -389.133 -389.133 0.083735533 0.10906738 0.043862719 0.098276498 -389.133 0 1253900 -389.133 -389.133 0.047984142 0.061720476 0.039073692 0.043158256 -389.133 0 1254000 -389.133 -389.133 0.069851162 0.035464549 0.17284441 0.0012445259 -389.133 0 1254100 -389.133 -389.133 -0.00071734984 -0.00080961419 -0.0014743472 0.00013191182 -389.133 0 1254200 -389.133 -389.133 -0.00031433843 -0.00032221438 -0.00056278973 -5.8011167e-05 -389.133 0 1254300 -389.133 -389.133 -2.5861468e-05 -2.502777e-05 -3.0287124e-05 -2.2269511e-05 -389.133 0 1254311 -389.133 -389.133 1.5823928e-06 1.520663e-06 1.7214635e-06 1.5050518e-06 -389.133 0 Loop time of 0.968367 on 1 procs for 1021 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 = -389.132493901 -389.133004506 -389.133004506 Force two-norm initial, final = 0.301741 3.57888e-09 Force max component initial, final = 0.282274 2.0789e-09 Final line search alpha, max atom move = 1 2.0789e-09 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83916 | 0.83916 | 0.83916 | 0.0 | 86.66 Neigh | 0.018978 | 0.018978 | 0.018978 | 0.0 | 1.96 Comm | 0.026688 | 0.026688 | 0.026688 | 0.0 | 2.76 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.10 Other | | 0.08234 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 45 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 : 1254311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254311 -389.13258 -389.13258 63.80644 22.879482 18.309282 150.23056 -389.13258 0 1254400 -389.1327 -389.1327 7.015877 12.091749 5.7456417 3.21024 -389.1327 0 1254500 -389.13271 -389.13271 -0.35464825 -0.10436395 -0.59124577 -0.36833503 -389.13271 0 1254600 -389.13271 -389.13271 -0.051190368 0.044480601 -0.21787745 0.019825748 -389.13271 0 1254700 -389.13271 -389.13271 0.0016204636 -0.005737192 0.021561742 -0.010963159 -389.13271 0 1254800 -389.13271 -389.13271 0.00010132437 0.0015200084 -0.00010491481 -0.0011111205 -389.13271 0 1254900 -389.13271 -389.13271 -2.2181807e-07 -2.8162768e-05 1.5391493e-05 1.2105821e-05 -389.13271 0 1255000 -389.13271 -389.13271 -1.1893651e-08 -8.5322537e-09 -1.9667673e-08 -7.4810269e-09 -389.13271 0 1255100 -389.13271 -389.13271 -1.6064634e-09 -4.1059346e-09 1.956716e-09 -2.6701716e-09 -389.13271 0 1255200 -389.13271 -389.13271 -4.7313872e-09 -1.0857019e-09 -1.8543073e-08 5.4346136e-09 -389.13271 0 1255225 -389.13271 -389.13271 -3.4899878e-11 -4.5967529e-10 7.493018e-11 2.8004548e-10 -389.13271 0 Loop time of 0.882935 on 1 procs for 914 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 = -389.132578059 -389.132710144 -389.132710144 Force two-norm initial, final = 0.18564 1.32679e-12 Force max component initial, final = 0.1814 5.55119e-13 Final line search alpha, max atom move = 1 5.55119e-13 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75914 | 0.75914 | 0.75914 | 0.0 | 85.98 Neigh | 0.022241 | 0.022241 | 0.022241 | 0.0 | 2.52 Comm | 0.024668 | 0.024668 | 0.024668 | 0.0 | 2.79 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.10 Other | | 0.07583 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1255225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255225 -389.14118 -389.14118 15.594294 -35.500188 19.148143 63.134926 -389.14118 0 1255300 -389.14127 -389.14127 -0.9631886 -2.6675346 0.095985188 -0.31801644 -389.14127 0 1255400 -389.14127 -389.14127 -0.23848145 -0.45813425 0.58501149 -0.8423216 -389.14127 0 1255500 -389.14127 -389.14127 -0.30093305 -0.025883432 -0.90425883 0.027343119 -389.14127 0 1255600 -389.14127 -389.14127 0.13407394 0.25689549 -0.10340099 0.24872731 -389.14127 0 1255700 -389.14127 -389.14127 -6.8948609e-05 -0.0006367881 -0.00095539858 0.0013853409 -389.14127 0 1255800 -389.14127 -389.14127 0.0001752949 5.33103e-05 0.00052317905 -5.060464e-05 -389.14127 0 1255900 -389.14127 -389.14127 -9.2803049e-06 -8.9761121e-06 -9.2828745e-06 -9.5819282e-06 -389.14127 0 1255985 -389.14127 -389.14127 7.278872e-09 9.4624661e-08 3.4978379e-08 -1.0776642e-07 -389.14127 0 Loop time of 0.662255 on 1 procs for 760 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 = -389.141178306 -389.141270262 -389.141270262 Force two-norm initial, final = 0.0966483 2.3539e-10 Force max component initial, final = 0.0762425 1.30132e-10 Final line search alpha, max atom move = 1 1.30132e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58285 | 0.58285 | 0.58285 | 0.0 | 88.01 Neigh | 0.0046721 | 0.0046721 | 0.0046721 | 0.0 | 0.71 Comm | 0.018114 | 0.018114 | 0.018114 | 0.0 | 2.74 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.10 Other | | 0.05585 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 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 : 1255985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255985 -389.15793 -389.15793 -29.161295 -87.399127 21.199281 -21.284038 -389.15793 0 1256000 -389.15825 -389.15825 25.049462 60.701429 -10.894503 25.341461 -389.15825 0 1256100 -389.15827 -389.15827 -1.3012124 -0.4791489 -2.3876194 -1.036869 -389.15827 0 1256200 -389.15827 -389.15827 -0.54493595 -0.18567854 -1.341456 -0.10767326 -389.15827 0 1256300 -389.15828 -389.15828 -0.72542647 -0.87172414 -1.2912396 -0.01331562 -389.15828 0 1256400 -389.15828 -389.15828 -0.24781266 -0.29910837 0.28106425 -0.72539384 -389.15828 0 1256500 -389.15828 -389.15828 -0.0555071 -0.14693205 -0.015147315 -0.0044419361 -389.15828 0 1256600 -389.15828 -389.15828 -0.025706865 -0.021277147 -0.033741808 -0.022101641 -389.15828 0 1256700 -389.15828 -389.15828 -0.0019874566 -0.0021008655 -0.0014765098 -0.0023849945 -389.15828 0 1256800 -389.15828 -389.15828 1.5889043e-06 1.2021453e-06 2.6992946e-06 8.652731e-07 -389.15828 0 1256900 -389.15828 -389.15828 2.4096396e-08 -1.9393869e-07 2.6724841e-07 -1.0205342e-09 -389.15828 0 1256927 -389.15828 -389.15828 -2.3171466e-08 -1.343659e-08 -1.3130263e-08 -4.2947546e-08 -389.15828 0 Loop time of 0.893691 on 1 procs for 942 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 = -389.157932114 -389.158276177 -389.158276177 Force two-norm initial, final = 0.125887 6.38801e-11 Force max component initial, final = 0.105545 5.18616e-11 Final line search alpha, max atom move = 1 5.18616e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78824 | 0.78824 | 0.78824 | 0.0 | 88.20 Neigh | 0.0022545 | 0.0022545 | 0.0022545 | 0.0 | 0.25 Comm | 0.024134 | 0.024134 | 0.024134 | 0.0 | 2.70 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.10 Other | | 0.07797 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1256927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256927 -389.18253 -389.18253 -67.90326 -128.42657 22.781652 -98.064859 -389.18253 0 1257000 -389.18327 -389.18327 0.019814913 0.72144509 0.23971822 -0.90171857 -389.18327 0 1257100 -389.18328 -389.18328 -0.024263232 -0.093555757 -0.13703045 0.15779651 -389.18328 0 1257200 -389.18328 -389.18328 0.0047884211 0.0063011056 0.012725328 -0.0046611707 -389.18328 0 1257300 -389.18328 -389.18328 4.4463654e-05 0.0004251937 -0.00050298705 0.0002111843 -389.18328 0 1257400 -389.18328 -389.18328 -2.3617745e-09 -2.4178512e-08 5.7058453e-08 -3.9965264e-08 -389.18328 0 1257500 -389.18328 -389.18328 -5.7843045e-09 -9.8542062e-09 -7.7251496e-09 2.2644223e-10 -389.18328 0 1257523 -389.18328 -389.18328 1.5953783e-09 2.971658e-09 2.9834518e-10 1.5161318e-09 -389.18328 0 Loop time of 0.605564 on 1 procs for 596 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 = -389.182532431 -389.183281985 -389.183281985 Force two-norm initial, final = 0.212293 5.11289e-12 Force max component initial, final = 0.155076 3.58831e-12 Final line search alpha, max atom move = 1 3.58831e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52406 | 0.52406 | 0.52406 | 0.0 | 86.54 Neigh | 0.0087028 | 0.0087028 | 0.0087028 | 0.0 | 1.44 Comm | 0.016932 | 0.016932 | 0.016932 | 0.0 | 2.80 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.10 Other | | 0.05512 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1257523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257523 -389.21421 -389.21421 -98.071632 -154.89927 22.902276 -162.2179 -389.21421 0 1257600 -389.21533 -389.21533 -2.3551882 -2.7025342 -2.725918 -1.6371123 -389.21533 0 1257700 -389.21534 -389.21534 0.81282772 0.063753952 0.78556678 1.5891624 -389.21534 0 1257800 -389.21534 -389.21534 0.0018356042 -0.0014024198 0.0021257087 0.0047835238 -389.21534 0 1257900 -389.21534 -389.21534 4.9738042e-07 3.6765441e-07 -1.8478254e-06 2.9723122e-06 -389.21534 0 1258000 -389.21534 -389.21534 2.4252358e-07 2.8469635e-07 4.1526313e-07 2.761126e-08 -389.21534 0 1258100 -389.21534 -389.21534 -3.6912435e-08 -5.7384138e-08 -2.5422627e-08 -2.7930541e-08 -389.21534 0 1258113 -389.21534 -389.21534 3.123549e-09 4.049146e-09 2.1437611e-09 3.1777398e-09 -389.21534 0 Loop time of 0.567682 on 1 procs for 590 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 = -389.214205994 -389.215340643 -389.215340643 Force two-norm initial, final = 0.287836 7.4691e-12 Force max component initial, final = 0.195845 4.88836e-12 Final line search alpha, max atom move = 1 4.88836e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48493 | 0.48493 | 0.48493 | 0.0 | 85.42 Neigh | 0.017787 | 0.017787 | 0.017787 | 0.0 | 3.13 Comm | 0.015923 | 0.015923 | 0.015923 | 0.0 | 2.80 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.09 Other | | 0.04839 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1258113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258113 -389.25124 -389.25124 -116.32189 -162.99324 21.45645 -207.42889 -389.25124 0 1258200 -389.25257 -389.25257 -1.4315791 -0.62194229 -24.125179 20.452384 -389.25257 0 1258300 -389.25258 -389.25258 -0.15876618 -0.10338667 -0.38495808 0.012046205 -389.25258 0 1258400 -389.25258 -389.25258 -0.17039652 -0.06988985 -0.39395123 -0.047348484 -389.25258 0 1258409 -389.25258 -389.25258 0.099736485 0.15512917 0.097095707 0.046984583 -389.25258 0 Loop time of 0.28795 on 1 procs for 296 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 = -389.251239035 -389.252583815 -389.252583815 Force two-norm initial, final = 0.334807 0.000249449 Force max component initial, final = 0.250372 0.000187231 Final line search alpha, max atom move = 1 0.000187231 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23897 | 0.23897 | 0.23897 | 0.0 | 82.99 Neigh | 0.016434 | 0.016434 | 0.016434 | 0.0 | 5.71 Comm | 0.0091665 | 0.0091665 | 0.0091665 | 0.0 | 3.18 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.09 Other | | 0.02305 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1258409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258409 -389.29072 -389.29072 -121.51919 -152.94267 19.223275 -230.83818 -389.29072 0 1258500 -389.29201 -389.29201 5.0869249 6.5745871 8.8212731 -0.13508544 -389.29201 0 1258600 -389.29202 -389.29202 1.9543405 3.6759378 1.0778366 1.1092472 -389.29202 0 1258700 -389.29202 -389.29202 2.8063742 -0.33754341 4.1952617 4.5614043 -389.29202 0 1258800 -389.29203 -389.29203 -1.7812083 -3.5007408 -0.13207515 -1.7108088 -389.29203 0 1258900 -389.29203 -389.29203 -1.0135153 -1.4295769 0.14228534 -1.7532545 -389.29203 0 1259000 -389.29203 -389.29203 -0.63645797 -1.2870564 -0.16486243 -0.45745503 -389.29203 0 1259100 -389.29203 -389.29203 -0.14904718 -0.35945901 -0.060115082 -0.027567439 -389.29203 0 1259200 -389.29203 -389.29203 -0.00066873909 -0.00076819609 -0.0015136986 0.0002756774 -389.29203 0 1259300 -389.29203 -389.29203 -0.00046605333 -0.0025934553 3.4917283e-05 0.001160378 -389.29203 0 1259400 -389.29203 -389.29203 -2.3897216e-06 -5.6523923e-07 -3.4604108e-06 -3.1435148e-06 -389.29203 0 1259500 -389.29203 -389.29203 1.0125462e-07 -2.5669302e-06 2.9037123e-07 2.5803229e-06 -389.29203 0 1259600 -389.29203 -389.29203 8.5935923e-09 4.8445572e-08 8.0242672e-09 -3.0689062e-08 -389.29203 0 1259644 -389.29203 -389.29203 -6.0212897e-09 -7.4000359e-09 -7.2956978e-09 -3.3681355e-09 -389.29203 0 Loop time of 1.20974 on 1 procs for 1235 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 = -389.290721131 -389.292034289 -389.292034289 Force two-norm initial, final = 0.348954 1.45942e-11 Force max component initial, final = 0.278559 8.92886e-12 Final line search alpha, max atom move = 1 8.92886e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 86.72 Neigh | 0.021049 | 0.021049 | 0.021049 | 0.0 | 1.74 Comm | 0.033389 | 0.033389 | 0.033389 | 0.0 | 2.76 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.09 Other | | 0.1048 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1259644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259644 -389.32865 -389.32865 -114.26772 -128.97946 17.581666 -231.40536 -389.32865 0 1259700 -389.32967 -389.32967 1.0042013 0.32854084 3.9941418 -1.3100787 -389.32967 0 1259800 -389.32971 -389.32971 -0.55715422 -0.88492569 0.27503445 -1.0615714 -389.32971 0 1259900 -389.32971 -389.32971 -0.20988246 0.071877386 -0.10422388 -0.59730089 -389.32971 0 1260000 -389.32971 -389.32971 -0.24965526 -0.23266887 -0.27115892 -0.245138 -389.32971 0 1260100 -389.32971 -389.32971 -0.0025382099 -0.0022836062 -0.0028864814 -0.0024445422 -389.32971 0 1260200 -389.32971 -389.32971 -2.4818468e-06 -2.6250955e-06 4.6085854e-06 -9.4290302e-06 -389.32971 0 1260300 -389.32971 -389.32971 -4.9577424e-06 -2.1428945e-06 -6.1571787e-06 -6.573154e-06 -389.32971 0 1260400 -389.32971 -389.32971 3.7169116e-08 4.076873e-08 1.3248938e-07 -6.1750756e-08 -389.32971 0 1260432 -389.32971 -389.32971 1.1093024e-08 3.6729255e-08 2.2468037e-09 -5.6969876e-09 -389.32971 0 Loop time of 0.774001 on 1 procs for 788 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 = -389.328650157 -389.329711452 -389.329711452 Force two-norm initial, final = 0.331779 5.43613e-11 Force max component initial, final = 0.279175 4.43055e-11 Final line search alpha, max atom move = 1 4.43055e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65696 | 0.65696 | 0.65696 | 0.0 | 84.88 Neigh | 0.028514 | 0.028514 | 0.028514 | 0.0 | 3.68 Comm | 0.022222 | 0.022222 | 0.022222 | 0.0 | 2.87 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.10 Other | | 0.06542 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1260432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260432 -389.36034 -389.36034 -96.111207 -97.023267 18.297343 -209.6077 -389.36034 0 1260500 -389.36101 -389.36101 -3.1569861 -14.972653 8.7640277 -3.2623331 -389.36101 0 1260600 -389.36103 -389.36103 0.87112783 0.50449439 1.5525226 0.5563665 -389.36103 0 1260700 -389.36103 -389.36103 1.2951919 1.0018334 2.3611019 0.52264048 -389.36103 0 1260800 -389.36103 -389.36103 -0.15265743 3.268656 -3.9144727 0.18784442 -389.36103 0 1260900 -389.36103 -389.36103 0.0077018194 0.19776804 -0.11591961 -0.058742973 -389.36103 0 1261000 -389.36103 -389.36103 -0.0053648825 -0.0055899295 -0.0035978006 -0.0069069174 -389.36103 0 1261100 -389.36103 -389.36103 -1.9103952e-06 -2.8301748e-05 1.2796145e-06 2.1290947e-05 -389.36103 0 1261200 -389.36103 -389.36103 -6.1458165e-07 -4.7042214e-07 -7.5017825e-07 -6.2314456e-07 -389.36103 0 1261274 -389.36103 -389.36103 2.8018883e-09 1.9849383e-09 3.6187638e-09 2.8019629e-09 -389.36103 0 Loop time of 0.784813 on 1 procs for 842 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 = -389.360344112 -389.361032214 -389.361032214 Force two-norm initial, final = 0.287347 8.73793e-12 Force max component initial, final = 0.252821 4.36354e-12 Final line search alpha, max atom move = 1 4.36354e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68203 | 0.68203 | 0.68203 | 0.0 | 86.90 Neigh | 0.011882 | 0.011882 | 0.011882 | 0.0 | 1.51 Comm | 0.021789 | 0.021789 | 0.021789 | 0.0 | 2.78 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.10 Other | | 0.06815 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1261274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261274 -389.38111 -389.38111 -70.831 -65.426738 21.579173 -168.64544 -389.38111 0 1261300 -389.38138 -389.38138 -31.465791 10.791098 -60.725745 -44.462728 -389.38138 0 1261400 -389.38143 -389.38143 0.10588592 0.8701904 -0.56300633 0.010473685 -389.38143 0 1261500 -389.38143 -389.38143 0.4657726 0.59403214 0.026797012 0.77648864 -389.38143 0 1261600 -389.38143 -389.38143 0.44615809 0.72490838 0.69751385 -0.083947966 -389.38143 0 1261700 -389.38143 -389.38143 0.0042661449 0.011340909 0.0074319144 -0.0059743887 -389.38143 0 1261800 -389.38143 -389.38143 -7.4025969e-05 0.001113593 0.00082353676 -0.0021592077 -389.38143 0 1261900 -389.38143 -389.38143 -0.00094062865 -0.00084548087 -0.00089969774 -0.0010767074 -389.38143 0 1262000 -389.38143 -389.38143 -0.00017699895 -0.0001508361 -0.0002006575 -0.00017950324 -389.38143 0 1262100 -389.38143 -389.38143 6.5391766e-09 3.3189603e-08 -1.6903153e-08 3.3310794e-09 -389.38143 0 1262112 -389.38143 -389.38143 3.2089051e-08 4.2546044e-08 1.5947608e-08 3.7773499e-08 -389.38143 0 Loop time of 0.816502 on 1 procs for 838 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 = -389.381109314 -389.381430102 -389.381430102 Force two-norm initial, final = 0.223426 8.01181e-11 Force max component initial, final = 0.203378 5.13025e-11 Final line search alpha, max atom move = 1 5.13025e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69824 | 0.69824 | 0.69824 | 0.0 | 85.52 Neigh | 0.023432 | 0.023432 | 0.023432 | 0.0 | 2.87 Comm | 0.023436 | 0.023436 | 0.023436 | 0.0 | 2.87 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.03 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.10 Other | | 0.07035 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262112 -389.38693 -389.38693 -40.679013 -39.420913 28.991224 -111.60735 -389.38693 0 1262200 -389.387 -389.387 3.7011785 6.2593979 4.7094549 0.13468259 -389.387 0 1262300 -389.38701 -389.38701 1.4991347 2.3303077 1.070667 1.0964294 -389.38701 0 1262400 -389.38701 -389.38701 1.1949359 2.2401134 1.0130262 0.33166824 -389.38701 0 1262500 -389.38701 -389.38701 -0.064471923 0.22807261 -0.29580816 -0.12568022 -389.38701 0 1262600 -389.38701 -389.38701 -0.026247981 -0.030320099 -0.043644594 -0.0047792496 -389.38701 0 1262700 -389.38701 -389.38701 -0.00054359059 -0.0003186904 -0.0010740948 -0.00023798656 -389.38701 0 1262800 -389.38701 -389.38701 -2.9117273e-06 -6.0560388e-06 -3.6267776e-07 -2.3164654e-06 -389.38701 0 1262816 -389.38701 -389.38701 -4.0655836e-08 5.9414509e-06 -1.2078203e-05 6.0147848e-06 -389.38701 0 Loop time of 0.666466 on 1 procs for 704 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 = -389.386931621 -389.387011131 -389.387011131 Force two-norm initial, final = 0.147541 1.79281e-08 Force max component initial, final = 0.134575 1.45616e-08 Final line search alpha, max atom move = 1 1.45616e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57669 | 0.57669 | 0.57669 | 0.0 | 86.53 Neigh | 0.012508 | 0.012508 | 0.012508 | 0.0 | 1.88 Comm | 0.018651 | 0.018651 | 0.018651 | 0.0 | 2.80 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.10 Other | | 0.05781 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1262816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262816 -389.37518 -389.37518 -5.5688519 -17.542918 40.931764 -40.095401 -389.37518 0 1262900 -389.37525 -389.37525 -0.40326335 -0.45516393 -0.30740749 -0.44721864 -389.37525 0 1263000 -389.37525 -389.37525 -0.0013259687 0.10551954 -0.0043950496 -0.10510239 -389.37525 0 1263100 -389.37525 -389.37525 -0.013537331 -0.055658103 -0.043136426 0.058182537 -389.37525 0 1263200 -389.37525 -389.37525 0.016685894 0.0097094592 0.025733848 0.014614374 -389.37525 0 1263300 -389.37525 -389.37525 -0.00054670231 -0.0004281966 -0.00031891209 -0.00089299825 -389.37525 0 1263400 -389.37525 -389.37525 6.3256351e-08 -1.779269e-07 -1.3689439e-07 5.0459034e-07 -389.37525 0 1263500 -389.37525 -389.37525 7.5588756e-10 3.0060741e-09 -1.2620879e-08 1.1882467e-08 -389.37525 0 1263532 -389.37525 -389.37525 1.9687486e-09 -1.7043114e-09 7.5281204e-09 8.2436813e-11 -389.37525 0 Loop time of 0.670796 on 1 procs for 716 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 = -389.375176641 -389.375246291 -389.375246291 Force two-norm initial, final = 0.0787507 1.1889e-11 Force max component initial, final = 0.0493517 9.07596e-12 Final line search alpha, max atom move = 1 9.07596e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58879 | 0.58879 | 0.58879 | 0.0 | 87.77 Neigh | 0.0024769 | 0.0024769 | 0.0024769 | 0.0 | 0.37 Comm | 0.018842 | 0.018842 | 0.018842 | 0.0 | 2.81 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.06 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.11 Other | | 0.05959 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 1263532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263532 -389.34509 -389.34509 36.275057 5.6938329 55.987162 47.144176 -389.34509 0 1263600 -389.34548 -389.34548 -0.53930045 -0.60008498 0.014092577 -1.031909 -389.34548 0 1263700 -389.34548 -389.34548 -0.25381432 -0.17490024 -0.079494648 -0.50704808 -389.34548 0 1263800 -389.34548 -389.34548 -0.16236292 -0.06724211 -0.23288528 -0.18696138 -389.34548 0 1263900 -389.34548 -389.34548 -0.017631915 0.052539524 -0.05006916 -0.055366108 -389.34548 0 1264000 -389.34548 -389.34548 -0.00034404932 -0.00043969355 -0.00021024566 -0.00038220874 -389.34548 0 1264100 -389.34548 -389.34548 -1.9670455e-06 -3.3574372e-06 -1.6167765e-06 -9.2692259e-07 -389.34548 0 1264200 -389.34548 -389.34548 -1.7934299e-08 6.622137e-10 -2.9252378e-08 -2.5212733e-08 -389.34548 0 1264300 -389.34548 -389.34548 2.2810377e-09 1.4105117e-09 3.2126319e-09 2.2199696e-09 -389.34548 0 1264314 -389.34548 -389.34548 8.1204985e-09 9.9899673e-11 1.6162349e-08 8.0992473e-09 -389.34548 0 Loop time of 0.742928 on 1 procs for 782 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 = -389.345090319 -389.345483812 -389.345483812 Force two-norm initial, final = 0.111874 2.4872e-11 Force max component initial, final = 0.067504 1.9487e-11 Final line search alpha, max atom move = 1 1.9487e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65405 | 0.65405 | 0.65405 | 0.0 | 88.04 Neigh | 0.0022213 | 0.0022213 | 0.0022213 | 0.0 | 0.30 Comm | 0.02023 | 0.02023 | 0.02023 | 0.0 | 2.72 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.10 Other | | 0.06551 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264314 -389.29811 -389.29811 86.23761 40.057014 72.08741 146.5684 -389.29811 0 1264400 -389.29925 -389.29925 1.9477526 4.6229641 -1.0750999 2.2953936 -389.29925 0 1264500 -389.29926 -389.29926 -0.17235871 -0.23740632 -0.26071115 -0.018958643 -389.29926 0 1264600 -389.29926 -389.29926 0.37713828 0.27862596 0.48639833 0.36639056 -389.29926 0 1264700 -389.29926 -389.29926 -0.45307053 -0.31415568 -0.56914448 -0.47591142 -389.29926 0 1264800 -389.29926 -389.29926 -0.00089497965 0.004593368 -0.0022924013 -0.0049859056 -389.29926 0 1264900 -389.29926 -389.29926 -0.00016128932 -0.0011984733 0.00082218117 -0.00010757586 -389.29926 0 1265000 -389.29926 -389.29926 -0.00077823873 -0.0016189109 -0.0018022082 0.001086403 -389.29926 0 1265100 -389.29926 -389.29926 -1.863044e-08 -6.1180447e-07 1.2963497e-07 4.2627818e-07 -389.29926 0 1265200 -389.29926 -389.29926 2.1197228e-07 1.8362309e-07 2.4045189e-07 2.1184188e-07 -389.29926 0 1265229 -389.29926 -389.29926 1.3902418e-09 2.4835075e-08 9.2225371e-09 -2.9886886e-08 -389.29926 0 Loop time of 0.858029 on 1 procs for 915 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 = -389.298108398 -389.299258421 -389.299258421 Force two-norm initial, final = 0.229208 5.41445e-11 Force max component initial, final = 0.176732 3.60375e-11 Final line search alpha, max atom move = 1 3.60375e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73588 | 0.73588 | 0.73588 | 0.0 | 85.76 Neigh | 0.023703 | 0.023703 | 0.023703 | 0.0 | 2.76 Comm | 0.024478 | 0.024478 | 0.024478 | 0.0 | 2.85 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.10 Other | | 0.07298 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265229 -389.23823 -389.23823 140.91816 85.153646 86.71091 250.88992 -389.23823 0 1265300 -389.24058 -389.24058 -5.5388446 -10.157225 -1.4317296 -5.0275795 -389.24058 0 1265400 -389.24061 -389.24061 1.3502104 -0.89396478 1.1302087 3.8143873 -389.24061 0 1265500 -389.24061 -389.24061 1.7915675 1.30062 3.1672053 0.90687733 -389.24061 0 1265600 -389.24061 -389.24061 0.0061924347 0.12243902 -0.05896008 -0.044901637 -389.24061 0 1265700 -389.24061 -389.24061 0.022489393 0.021190262 0.019500863 0.026777055 -389.24061 0 1265800 -389.24061 -389.24061 -0.00069775121 0.00020512438 -0.00036675622 -0.0019316218 -389.24061 0 1265900 -389.24061 -389.24061 -2.1605691e-05 -2.3989483e-05 -0.00041647136 0.00037564377 -389.24061 0 1266000 -389.24061 -389.24061 6.3770018e-05 7.5232483e-05 5.6987704e-05 5.9089866e-05 -389.24061 0 1266100 -389.24061 -389.24061 -1.3226591e-09 1.0198445e-09 3.3201589e-09 -8.3079805e-09 -389.24061 0 1266126 -389.24061 -389.24061 -6.4347658e-09 -8.287881e-09 -4.8816508e-09 -6.1347658e-09 -389.24061 0 Loop time of 0.843202 on 1 procs for 897 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 = -389.238228299 -389.240610606 -389.240610606 Force two-norm initial, final = 0.365385 1.41741e-11 Force max component initial, final = 0.302579 9.99942e-12 Final line search alpha, max atom move = 1 9.99942e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72866 | 0.72866 | 0.72866 | 0.0 | 86.42 Neigh | 0.016721 | 0.016721 | 0.016721 | 0.0 | 1.98 Comm | 0.023986 | 0.023986 | 0.023986 | 0.0 | 2.84 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.09 Other | | 0.07288 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1266126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266126 -389.17189 -389.17189 195.29812 137.30227 97.211167 351.38091 -389.17189 0 1266200 -389.17582 -389.17582 2.9250089 10.844002 1.7495183 -3.818494 -389.17582 0 1266300 -389.17591 -389.17591 -0.43741331 -0.57742029 -0.6415524 -0.093267254 -389.17591 0 1266400 -389.17591 -389.17591 0.23302339 -0.45114217 1.0389974 0.1112149 -389.17591 0 1266500 -389.17591 -389.17591 0.065495323 0.042455037 0.040249806 0.11378113 -389.17591 0 1266593 -389.17591 -389.17591 -2.1835562e-06 -0.0026278252 0.00044329105 0.0021779835 -389.17591 0 Loop time of 0.478806 on 1 procs for 467 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 = -389.171885942 -389.175907269 -389.175907269 Force two-norm initial, final = 0.501007 4.16888e-06 Force max component initial, final = 0.423905 3.17188e-06 Final line search alpha, max atom move = 1 3.17188e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37964 | 0.37964 | 0.37964 | 0.0 | 79.29 Neigh | 0.045648 | 0.045648 | 0.045648 | 0.0 | 9.53 Comm | 0.015159 | 0.015159 | 0.015159 | 0.0 | 3.17 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.09 Other | | 0.03787 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266593 -389.10718 -389.10718 244.0039 192.46999 101.33405 438.20767 -389.10718 0 1266600 -389.11062 -389.11062 -19.985526 -36.330421 86.642988 -110.26915 -389.11062 0 1266700 -389.11297 -389.11297 0.19141048 -6.8464669 2.2406771 5.1800212 -389.11297 0 1266800 -389.11298 -389.11298 -2.829878 -4.1203135 -2.8303465 -1.5389739 -389.11298 0 1266900 -389.11298 -389.11298 -2.3553626 -1.4888816 -3.6246498 -1.9525565 -389.11298 0 1267000 -389.113 -389.113 0.50080571 0.57525196 0.23428787 0.6928773 -389.113 0 1267100 -389.113 -389.113 0.30637565 0.25630595 0.57624722 0.086573771 -389.113 0 1267200 -389.113 -389.113 0.60195493 0.98473022 0.68546319 0.13567137 -389.113 0 1267300 -389.113 -389.113 0.40543653 0.38159824 0.50536029 0.32935108 -389.113 0 1267400 -389.113 -389.113 -0.00036291039 0.0025234717 0.00033165361 -0.0039438565 -389.113 0 1267463 -389.113 -389.113 -8.65001e-05 -6.6039119e-05 -7.9275484e-05 -0.0001141857 -389.113 0 Loop time of 0.886883 on 1 procs for 870 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 = -389.107176377 -389.112996439 -389.112996439 Force two-norm initial, final = 0.621709 2.21658e-07 Force max component initial, final = 0.528891 1.37809e-07 Final line search alpha, max atom move = 1 1.37809e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74773 | 0.74773 | 0.74773 | 0.0 | 84.31 Neigh | 0.038455 | 0.038455 | 0.038455 | 0.0 | 4.34 Comm | 0.025696 | 0.025696 | 0.025696 | 0.0 | 2.90 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.09 Other | | 0.07402 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 77 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 : 1267463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267463 -389.05232 -389.05232 281.70664 246.4152 98.064454 500.64026 -389.05232 0 1267500 -389.05888 -389.05888 -16.487483 8.8890153 -26.394811 -31.956653 -389.05888 0 1267600 -389.05959 -389.05959 -1.2056188 1.730684 -4.6555579 -0.69198249 -389.05959 0 1267700 -389.05961 -389.05961 0.018266172 0.045246147 0.16687351 -0.15732114 -389.05961 0 1267800 -389.05961 -389.05961 0.6068625 0.75044918 0.81033085 0.25980745 -389.05961 0 1267900 -389.05961 -389.05961 0.01799841 -0.0014430091 0.029402476 0.026035763 -389.05961 0 1268000 -389.05961 -389.05961 -0.0011114246 -0.00098622644 -0.0012520821 -0.0010959653 -389.05961 0 1268100 -389.05961 -389.05961 1.0804839e-05 9.3914919e-06 1.1996582e-05 1.1026444e-05 -389.05961 0 1268200 -389.05961 -389.05961 -3.6649752e-09 -4.2566114e-09 1.3262621e-08 -2.0000936e-08 -389.05961 0 1268240 -389.05961 -389.05961 1.2765666e-09 -3.5206635e-09 -1.7796541e-09 9.1300174e-09 -389.05961 0 Loop time of 0.793243 on 1 procs for 777 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 = -389.052316326 -389.05961059 -389.05961059 Force two-norm initial, final = 0.713673 1.73924e-11 Force max component initial, final = 0.604606 1.10255e-11 Final line search alpha, max atom move = 1 1.10255e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65099 | 0.65099 | 0.65099 | 0.0 | 82.07 Neigh | 0.050761 | 0.050761 | 0.050761 | 0.0 | 6.40 Comm | 0.024043 | 0.024043 | 0.024043 | 0.0 | 3.03 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.09 Other | | 0.06655 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 113 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268240 -389.08191 -389.08191 -188.33903 -64.035012 -159.2013 -341.78077 -389.08191 0 1268300 -389.08421 -389.08421 -6.8127203 -45.147071 25.99268 -1.2837696 -389.08421 0 1268400 -389.08433 -389.08433 -2.5573752 -6.547471 -2.1411418 1.0164873 -389.08433 0 1268500 -389.08433 -389.08433 -0.91447162 -0.89715652 -1.6761791 -0.17007925 -389.08433 0 1268600 -389.08433 -389.08433 0.174568 -0.53761301 -0.89044994 1.9517669 -389.08433 0 1268700 -389.08433 -389.08433 -0.0007228489 -0.0023270496 -0.0037214712 0.0038799741 -389.08433 0 1268800 -389.08433 -389.08433 0.00084312972 0.0015536142 0.0008668788 0.00010889611 -389.08433 0 1268900 -389.08433 -389.08433 -9.1475364e-05 -9.3010391e-05 -0.00033476747 0.00015335177 -389.08433 0 1268946 -389.08433 -389.08433 -1.5424109e-08 4.6851615e-07 -4.9235676e-08 -4.655528e-07 -389.08433 0 Loop time of 0.688093 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.081909088 -389.08433371 -389.08433371 Force two-norm initial, final = 0.472934 8.08562e-09 Force max component initial, final = 0.413059 1.84134e-09 Final line search alpha, max atom move = 0.5 9.20672e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57441 | 0.57441 | 0.57441 | 0.0 | 83.48 Neigh | 0.037527 | 0.037527 | 0.037527 | 0.0 | 5.45 Comm | 0.020015 | 0.020015 | 0.020015 | 0.0 | 2.91 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.10 Other | | 0.05536 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1268946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268946 -389.03308 -389.03308 280.40112 267.68447 75.123849 498.39502 -389.03308 0 1269000 -389.03957 -389.03957 24.520985 35.121431 20.789035 17.652487 -389.03957 0 1269100 -389.03996 -389.03996 -1.6869859 -2.2508255 0.070109906 -2.8802421 -389.03996 0 1269200 -389.03997 -389.03997 0.44843394 0.53217026 0.30849097 0.5046406 -389.03997 0 1269300 -389.03997 -389.03997 -0.30365534 -0.62841165 -0.42519447 0.14264011 -389.03997 0 1269400 -389.03997 -389.03997 0.081022196 0.15323423 -0.0046395825 0.09447194 -389.03997 0 1269500 -389.03997 -389.03997 0.221864 0.17835654 0.18385829 0.30337717 -389.03997 0 1269600 -389.03997 -389.03997 0.01530141 0.0007100819 0.00027269045 0.044921459 -389.03997 0 1269700 -389.03997 -389.03997 0.050600155 0.058205652 0.029693734 0.063901081 -389.03997 0 1269800 -389.03997 -389.03997 2.6411394e-06 -6.8620914e-06 1.3513512e-06 1.3434159e-05 -389.03997 0 1269900 -389.03997 -389.03997 1.0375886e-07 -1.2038383e-06 2.9052896e-07 1.2245859e-06 -389.03997 0 1270000 -389.03997 -389.03997 -7.5099994e-09 6.0277393e-08 -5.2246563e-08 -3.0560829e-08 -389.03997 0 1270060 -389.03997 -389.03997 -5.7857939e-09 -5.4647588e-09 -7.2470797e-09 -4.6455433e-09 -389.03997 0 Loop time of 1.11039 on 1 procs for 1114 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 = -389.033080161 -389.039966925 -389.039966925 Force two-norm initial, final = 0.71472 1.6491e-11 Force max component initial, final = 0.602057 8.76245e-12 Final line search alpha, max atom move = 1 8.76245e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93844 | 0.93844 | 0.93844 | 0.0 | 84.51 Neigh | 0.045064 | 0.045064 | 0.045064 | 0.0 | 4.06 Comm | 0.032022 | 0.032022 | 0.032022 | 0.0 | 2.88 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.09 Other | | 0.0936 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270060 -389.00438 -389.00438 282.76506 292.62824 61.934275 493.73266 -389.00438 0 1270100 -389.00991 -389.00991 -170.93407 -149.56839 -151.01244 -212.2214 -389.00991 0 1270200 -389.01084 -389.01084 -0.087853469 -2.1174342 3.1068702 -1.2529963 -389.01084 0 1270300 -389.01085 -389.01085 1.4380814 3.1714895 1.1958201 -0.053065456 -389.01085 0 1270400 -389.01085 -389.01085 1.4068942 0.69495379 3.8245284 -0.29879968 -389.01085 0 1270500 -389.01086 -389.01086 0.00075466178 0.0038352553 0.0028420387 -0.0044133086 -389.01086 0 1270600 -389.01086 -389.01086 -0.0093603129 -0.012360021 -0.0087783695 -0.0069425483 -389.01086 0 1270700 -389.01086 -389.01086 0.00035308231 0.00034171344 0.00053756533 0.00017996816 -389.01086 0 1270800 -389.01086 -389.01086 1.1222551e-06 -8.3608338e-06 -2.3050698e-06 1.4032669e-05 -389.01086 0 1270900 -389.01086 -389.01086 1.0204291e-08 3.4093741e-08 -1.8767641e-08 1.5286773e-08 -389.01086 0 1270977 -389.01086 -389.01086 2.1926406e-08 2.6090022e-08 1.9261048e-08 2.0428148e-08 -389.01086 0 Loop time of 0.933001 on 1 procs for 917 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 = -389.00438168 -389.010858852 -389.010858852 Force two-norm initial, final = 0.718793 4.72e-11 Force max component initial, final = 0.596868 3.1558e-11 Final line search alpha, max atom move = 1 3.1558e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76732 | 0.76732 | 0.76732 | 0.0 | 82.24 Neigh | 0.0589 | 0.0589 | 0.0589 | 0.0 | 6.31 Comm | 0.027922 | 0.027922 | 0.027922 | 0.0 | 2.99 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.10 Other | | 0.07777 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 124 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270977 -388.99088 -388.99088 260.39154 288.90823 45.748903 446.5175 -388.99088 0 1271000 -388.99482 -388.99482 13.4797 -5.6269162 -9.9353903 56.001407 -388.99482 0 1271100 -388.99583 -388.99583 2.8053463 4.2539849 4.0014607 0.1605935 -388.99583 0 1271200 -388.99585 -388.99585 2.6895453 -1.6977937 6.711673 3.0547567 -388.99585 0 1271300 -388.99586 -388.99586 0.9286806 0.60056559 2.3769486 -0.19147234 -388.99586 0 1271400 -388.99586 -388.99586 0.34218919 0.21316817 0.39599882 0.41740057 -388.99586 0 1271433 -388.99586 -388.99586 -0.003583846 -0.013909545 -0.011618652 0.014776659 -388.99586 0 Loop time of 0.487045 on 1 procs for 456 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 = -388.990883681 -388.995855988 -388.995855988 Force two-norm initial, final = 0.661723 3.63392e-05 Force max component initial, final = 0.540198 1.78763e-05 Final line search alpha, max atom move = 1 1.78763e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39127 | 0.39127 | 0.39127 | 0.0 | 80.33 Neigh | 0.041488 | 0.041488 | 0.041488 | 0.0 | 8.52 Comm | 0.014681 | 0.014681 | 0.014681 | 0.0 | 3.01 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.09 Other | | 0.0391 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1271433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271433 -388.98797 -388.98797 215.34148 254.29287 28.906093 362.82548 -388.98797 0 1271500 -388.99082 -388.99082 -4.0834352 -6.0154384 -6.0730641 -0.16180312 -388.99082 0 1271600 -388.99099 -388.99099 -2.6794332 -9.2785102 5.2720027 -4.0317921 -388.99099 0 1271700 -388.991 -388.991 0.73537767 1.1206424 0.98155102 0.10393955 -388.991 0 1271800 -388.991 -388.991 -0.17638717 -0.20151062 -0.16157635 -0.16607453 -388.991 0 1271900 -388.991 -388.991 -0.00012735123 -0.00090056962 -0.00045603029 0.00097454622 -388.991 0 1272000 -388.991 -388.991 -2.8632038e-06 7.6901123e-06 -5.653735e-06 -1.0625989e-05 -388.991 0 1272100 -388.991 -388.991 4.1704546e-08 2.6799182e-08 3.6348387e-08 6.1966069e-08 -388.991 0 1272200 -388.991 -388.991 2.9837054e-08 4.1959876e-08 2.5430029e-08 2.2121255e-08 -388.991 0 1272300 -388.991 -388.991 -1.0959625e-08 -2.3542851e-08 -6.829847e-09 -2.5061778e-09 -388.991 0 1272400 -388.991 -388.991 1.9340261e-09 2.1857408e-09 2.9538044e-09 6.6253319e-10 -388.991 0 1272428 -388.991 -388.991 -9.9955947e-11 2.9195514e-10 2.5423481e-10 -8.4605779e-10 -388.991 0 Loop time of 1.05361 on 1 procs for 995 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987972845 -388.991001487 -388.991001487 Force two-norm initial, final = 0.548575 1.73051e-12 Force max component initial, final = 0.439244 1.02424e-12 Final line search alpha, max atom move = 1 1.02424e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87046 | 0.87046 | 0.87046 | 0.0 | 82.62 Neigh | 0.062195 | 0.062195 | 0.062195 | 0.0 | 5.90 Comm | 0.031194 | 0.031194 | 0.031194 | 0.0 | 2.96 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.10 Other | | 0.08853 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 119 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272428 -388.99023 -388.99023 154.97279 194.73273 13.163893 257.02175 -388.99023 0 1272500 -388.99158 -388.99158 25.692708 36.556239 14.541616 25.98027 -388.99158 0 1272600 -388.99162 -388.99162 0.058169599 0.82661292 -0.38717809 -0.26492604 -388.99162 0 1272700 -388.99162 -388.99162 0.85256791 0.60112785 1.2438576 0.71271825 -388.99162 0 1272800 -388.99162 -388.99162 0.34593814 0.17113295 0.44384291 0.42283858 -388.99162 0 1272900 -388.99162 -388.99162 0.14548681 0.018424636 0.13431435 0.28372145 -388.99162 0 1273000 -388.99162 -388.99162 0.0011120842 -0.0020766455 0.0044514113 0.00096148671 -388.99162 0 1273100 -388.99162 -388.99162 0.002789109 0.0028758003 0.0015886774 0.0039028492 -388.99162 0 1273200 -388.99162 -388.99162 0.00043692298 0.00043736741 0.00044529897 0.00042810257 -388.99162 0 1273300 -388.99162 -388.99162 -1.6059527e-08 1.4120901e-07 -1.9696249e-07 7.5748988e-09 -388.99162 0 1273363 -388.99162 -388.99162 4.476766e-08 2.5497159e-08 6.6344329e-08 4.2461492e-08 -388.99162 0 Loop time of 0.927056 on 1 procs for 935 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 = -388.990229733 -388.991618509 -388.991618509 Force two-norm initial, final = 0.397591 1.01191e-10 Force max component initial, final = 0.31132 8.04016e-11 Final line search alpha, max atom move = 1 8.04016e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78761 | 0.78761 | 0.78761 | 0.0 | 84.96 Neigh | 0.033552 | 0.033552 | 0.033552 | 0.0 | 3.62 Comm | 0.026408 | 0.026408 | 0.026408 | 0.0 | 2.85 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.09 Other | | 0.07843 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1273363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273363 -388.99362 -388.99362 88.048482 120.19328 -0.79265389 144.74482 -388.99362 0 1273400 -388.99394 -388.99394 5.0704132 3.8790679 12.074883 -0.74271182 -388.99394 0 1273500 -388.994 -388.994 0.20605246 -0.50744476 0.11834283 1.0072593 -388.994 0 1273600 -388.994 -388.994 0.008132608 0.057345877 0.052609797 -0.08555785 -388.994 0 1273700 -388.994 -388.994 -0.0035019216 0.068727238 -0.22009084 0.14085783 -388.994 0 1273800 -388.994 -388.994 4.8537372e-05 4.6254492e-05 9.8046425e-05 1.3111979e-06 -388.994 0 1273900 -388.994 -388.994 1.8953466e-05 2.3257129e-05 1.7828789e-05 1.5774481e-05 -388.994 0 1274000 -388.994 -388.994 2.8961926e-08 -4.1033395e-08 2.7710028e-07 -1.4918111e-07 -388.994 0 1274100 -388.994 -388.994 -7.5554049e-09 -1.0899356e-08 -8.57885e-09 -3.1880087e-09 -388.994 0 1274101 -388.994 -388.994 4.1005256e-09 -2.4936025e-09 4.7765292e-09 1.001865e-08 -388.994 0 Loop time of 0.734759 on 1 procs for 738 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 = -388.993623126 -388.994003501 -388.994003501 Force two-norm initial, final = 0.230854 1.56999e-11 Force max component initial, final = 0.175387 1.21396e-11 Final line search alpha, max atom move = 1 1.21396e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62328 | 0.62328 | 0.62328 | 0.0 | 84.83 Neigh | 0.027857 | 0.027857 | 0.027857 | 0.0 | 3.79 Comm | 0.020849 | 0.020849 | 0.020849 | 0.0 | 2.84 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.09 Other | | 0.06194 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1274101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274101 -388.99604 -388.99604 18.064087 37.12579 -13.389814 30.456285 -388.99604 0 1274200 -388.99604 -388.99604 0.36970009 -0.23809698 0.75595107 0.59124617 -388.99604 0 1274300 -388.99604 -388.99604 0.15131268 -0.012747901 0.092428999 0.37425695 -388.99604 0 1274400 -388.99604 -388.99604 0.054950525 0.0075471489 0.1232804 0.034024023 -388.99604 0 1274500 -388.99604 -388.99604 0.0016291175 -0.004555146 -0.00033445718 0.0097769556 -388.99604 0 1274600 -388.99604 -388.99604 2.098935e-05 3.9939707e-05 0.00019893121 -0.00017590287 -388.99604 0 1274654 -388.99604 -388.99604 0.00020007149 -0.00067813209 0.00067377459 0.00060457195 -388.99604 0 Loop time of 0.56099 on 1 procs for 553 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 = -388.996035805 -388.996042782 -388.996042782 Force two-norm initial, final = 0.0605048 1.38282e-06 Force max component initial, final = 0.0449937 8.21837e-07 Final line search alpha, max atom move = 1 8.21837e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49305 | 0.49305 | 0.49305 | 0.0 | 87.89 Neigh | 0.0034325 | 0.0034325 | 0.0034325 | 0.0 | 0.61 Comm | 0.015101 | 0.015101 | 0.015101 | 0.0 | 2.69 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.10 Other | | 0.04876 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274654 -388.99707 -388.99707 -52.012479 -48.305455 -25.145052 -82.586929 -388.99707 0 1274700 -388.99727 -388.99727 8.1807972 -3.5330609 28.170133 -0.094680705 -388.99727 0 1274800 -388.99729 -388.99729 -3.105575 -4.3126411 -0.56399597 -4.4400879 -388.99729 0 1274900 -388.99729 -388.99729 -0.66699107 0.25961608 -2.0290841 -0.23150515 -388.99729 0 1275000 -388.99729 -388.99729 -0.90529937 -1.6831101 -0.42075201 -0.61203597 -388.99729 0 1275100 -388.99729 -388.99729 0.0035303239 0.044781659 -0.010875035 -0.023315652 -388.99729 0 1275200 -388.99729 -388.99729 -0.0051012101 -0.049328876 0.031959133 0.0020661122 -388.99729 0 1275300 -388.99729 -388.99729 -0.00096898412 -0.0039844055 -0.0011322293 0.0022096824 -388.99729 0 1275400 -388.99729 -388.99729 1.8726454e-06 -1.253153e-05 -3.300036e-05 5.1149825e-05 -388.99729 0 1275500 -388.99729 -388.99729 2.9998711e-07 6.6006307e-07 -2.0229732e-10 2.4010057e-07 -388.99729 0 1275536 -388.99729 -388.99729 -1.6580993e-10 1.3485203e-08 4.610895e-09 -1.8593528e-08 -388.99729 0 Loop time of 0.87746 on 1 procs for 882 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 = -388.997065839 -388.997290538 -388.997290538 Force two-norm initial, final = 0.124346 2.89494e-11 Force max component initial, final = 0.100092 2.25345e-11 Final line search alpha, max atom move = 1 2.25345e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75893 | 0.75893 | 0.75893 | 0.0 | 86.49 Neigh | 0.017375 | 0.017375 | 0.017375 | 0.0 | 1.98 Comm | 0.024274 | 0.024274 | 0.024274 | 0.0 | 2.77 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.10 Other | | 0.07587 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1275536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275536 -388.998 -388.998 -118.535 -128.49892 -36.198631 -190.90745 -388.998 0 1275600 -388.99894 -388.99894 6.5366359 14.516824 5.6194052 -0.52632126 -388.99894 0 1275700 -388.999 -388.999 0.94785124 -1.4363245 0.68195685 3.5979213 -388.999 0 1275800 -388.999 -388.999 0.3533869 0.42463055 0.49032893 0.14520121 -388.999 0 1275900 -388.999 -388.999 0.40575967 2.4965694 -0.59945259 -0.67983784 -388.999 0 1276000 -388.999 -388.999 0.16568119 0.091696631 0.097913589 0.30743335 -388.999 0 1276100 -388.999 -388.999 0.11116851 0.15027438 0.11258069 0.070650451 -388.999 0 1276200 -388.999 -388.999 0.024295268 0.0072537381 0.033611745 0.032020322 -388.999 0 1276300 -388.999 -388.999 0.00016379769 0.00021268027 0.00016106874 0.00011764406 -388.999 0 1276400 -388.999 -388.999 9.5564637e-06 1.5373956e-05 1.0156159e-05 3.1392769e-06 -388.999 0 1276491 -388.999 -388.999 -1.9985479e-08 -3.3279563e-08 1.1164165e-08 -3.7841041e-08 -388.999 0 Loop time of 0.953779 on 1 procs for 955 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 = -388.998001505 -388.999003362 -388.999003362 Force two-norm initial, final = 0.289938 6.48938e-11 Force max component initial, final = 0.231344 4.58556e-11 Final line search alpha, max atom move = 1 4.58556e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81222 | 0.81222 | 0.81222 | 0.0 | 85.16 Neigh | 0.032998 | 0.032998 | 0.032998 | 0.0 | 3.46 Comm | 0.02722 | 0.02722 | 0.02722 | 0.0 | 2.85 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.09 Other | | 0.08028 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1276491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276491 -389.00175 -389.00175 -180.28766 -198.73296 -47.26021 -294.86981 -389.00175 0 1276500 -389.00309 -389.00309 -258.59195 -307.70515 -311.01602 -157.05468 -389.00309 0 1276600 -389.00406 -389.00406 29.984768 33.90851 19.442248 36.603547 -389.00406 0 1276700 -389.00407 -389.00407 3.4550744 0.91675564 8.9892008 0.45926676 -389.00407 0 1276800 -389.00408 -389.00408 1.4499861 3.3248661 0.89876807 0.12632428 -389.00408 0 1276900 -389.00408 -389.00408 0.46846802 1.0769851 0.40322959 -0.074810644 -389.00408 0 1277000 -389.00408 -389.00408 0.21753544 0.56917794 0.40451557 -0.32108719 -389.00408 0 1277100 -389.00408 -389.00408 0.43940398 0.31572696 0.79943508 0.2030499 -389.00408 0 1277200 -389.00408 -389.00408 -0.11460528 -0.13998582 -0.15110086 -0.052729161 -389.00408 0 1277300 -389.00408 -389.00408 0.00040611739 0.0051976005 0.0014383618 -0.0054176101 -389.00408 0 1277400 -389.00408 -389.00408 1.3107658e-06 1.278898e-06 3.5911218e-07 2.2942873e-06 -389.00408 0 1277500 -389.00408 -389.00408 1.3641564e-07 -5.6701632e-07 7.3099145e-07 2.4527181e-07 -389.00408 0 1277600 -389.00408 -389.00408 3.1889012e-08 3.3117814e-08 3.2160687e-08 3.0388536e-08 -389.00408 0 1277640 -389.00408 -389.00408 3.4829738e-09 5.8373538e-09 5.1163138e-09 -5.0474624e-10 -389.00408 0 Loop time of 1.12854 on 1 procs for 1149 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 = -389.001754564 -389.004080102 -389.004080102 Force two-norm initial, final = 0.445666 1.30737e-11 Force max component initial, final = 0.357226 7.06962e-12 Final line search alpha, max atom move = 1 7.06962e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96714 | 0.96714 | 0.96714 | 0.0 | 85.70 Neigh | 0.032616 | 0.032616 | 0.032616 | 0.0 | 2.89 Comm | 0.03202 | 0.03202 | 0.03202 | 0.0 | 2.84 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.10 Other | | 0.09546 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 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 : 1277640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277640 -389.01258 -389.01258 -235.87329 -254.79595 -59.404696 -393.41921 -389.01258 0 1277700 -389.01648 -389.01648 20.51378 42.444076 0.72556989 18.371695 -389.01648 0 1277800 -389.01669 -389.01669 1.3740187 -7.6550718 12.13874 -0.36161209 -389.01669 0 1277900 -389.0167 -389.0167 -0.68344422 -0.85172624 -0.73882905 -0.45977737 -389.0167 0 1278000 -389.0167 -389.0167 0.30572728 1.3256847 -0.47459984 0.066096969 -389.0167 0 1278100 -389.0167 -389.0167 -0.060776672 0.00059929612 -0.050907819 -0.13202149 -389.0167 0 1278200 -389.0167 -389.0167 -3.2769827e-06 0.00027553855 -0.0025761603 0.0022907908 -389.0167 0 1278277 -389.0167 -389.0167 7.605364e-06 1.635465e-05 -6.4310009e-06 1.2892443e-05 -389.0167 0 Loop time of 0.656469 on 1 procs for 637 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 = -389.012584615 -389.016697399 -389.016697399 Force two-norm initial, final = 0.58685 2.67211e-08 Force max component initial, final = 0.476408 1.97962e-08 Final line search alpha, max atom move = 1 1.97962e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54979 | 0.54979 | 0.54979 | 0.0 | 83.75 Neigh | 0.030989 | 0.030989 | 0.030989 | 0.0 | 4.72 Comm | 0.019053 | 0.019053 | 0.019053 | 0.0 | 2.90 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.10 Other | | 0.05584 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278277 -389.03536 -389.03536 -281.82756 -290.96533 -72.903495 -481.61385 -389.03536 0 1278300 -389.04028 -389.04028 -79.775085 -34.481593 -93.756888 -111.08677 -389.04028 0 1278400 -389.04136 -389.04136 -0.66768781 -4.616634 -3.1077694 5.7213399 -389.04136 0 1278500 -389.04139 -389.04139 0.10746184 0.12599658 0.14431103 0.052077916 -389.04139 0 1278600 -389.04139 -389.04139 -0.0024681377 0.00080621942 0.00042051268 -0.0086311453 -389.04139 0 1278700 -389.04139 -389.04139 -0.00041272413 0.00048218436 -0.00044045924 -0.0012798975 -389.04139 0 1278800 -389.04139 -389.04139 7.209961e-06 8.6300466e-05 -4.1178995e-05 -2.3491588e-05 -389.04139 0 1278900 -389.04139 -389.04139 1.5831182e-07 1.9524886e-07 2.2558198e-07 5.4104631e-08 -389.04139 0 1279000 -389.04139 -389.04139 3.9309605e-09 6.9895121e-08 -1.1933015e-07 6.1227912e-08 -389.04139 0 1279100 -389.04139 -389.04139 -3.6439512e-09 -1.9982452e-09 -8.6920127e-09 -2.4159563e-10 -389.04139 0 1279108 -389.04139 -389.04139 7.467839e-09 1.2415854e-08 -1.1712854e-08 2.1700517e-08 -389.04139 0 Loop time of 0.867288 on 1 procs for 831 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 = -389.03535501 -389.041391216 -389.041391216 Force two-norm initial, final = 0.704955 3.42696e-11 Force max component initial, final = 0.582866 2.62628e-11 Final line search alpha, max atom move = 1 2.62628e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7234 | 0.7234 | 0.7234 | 0.0 | 83.41 Neigh | 0.045119 | 0.045119 | 0.045119 | 0.0 | 5.20 Comm | 0.025358 | 0.025358 | 0.025358 | 0.0 | 2.92 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.10 Other | | 0.07237 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 99 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279108 -389.07393 -389.07393 -311.94182 -301.00795 -86.009878 -548.80762 -389.07393 0 1279200 -389.0813 -389.0813 38.109074 18.229558 45.086718 51.010945 -389.0813 0 1279300 -389.08136 -389.08136 -2.1222831 -1.3264924 -2.9811021 -2.0592547 -389.08136 0 1279400 -389.08136 -389.08136 -0.26932703 -0.18085762 -0.25199658 -0.37512689 -389.08136 0 1279500 -389.08136 -389.08136 -0.012787824 -0.028889792 -0.0020537236 -0.0074199575 -389.08136 0 1279600 -389.08136 -389.08136 -0.10817758 -0.12409108 -0.088400515 -0.11204114 -389.08136 0 1279700 -389.08136 -389.08136 -0.00039053895 -0.004409658 0.0021811628 0.0010568784 -389.08136 0 1279800 -389.08136 -389.08136 0.0011330951 0.00075433088 0.0015158967 0.0011290578 -389.08136 0 1279900 -389.08136 -389.08136 4.964717e-06 -4.5454459e-06 1.3084751e-05 6.3548454e-06 -389.08136 0 1280000 -389.08136 -389.08136 -1.5928273e-08 -1.1380461e-08 -3.0541598e-08 -5.8627597e-09 -389.08136 0 1280001 -389.08136 -389.08136 9.3500129e-09 1.2251191e-08 1.0721709e-09 1.4726677e-08 -389.08136 0 Loop time of 0.921209 on 1 procs for 893 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 = -389.073928076 -389.081360931 -389.081360931 Force two-norm initial, final = 0.785432 3.03883e-11 Force max component initial, final = 0.663715 1.78106e-11 Final line search alpha, max atom move = 1 1.78106e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77637 | 0.77637 | 0.77637 | 0.0 | 84.28 Neigh | 0.040518 | 0.040518 | 0.040518 | 0.0 | 4.40 Comm | 0.027169 | 0.027169 | 0.027169 | 0.0 | 2.95 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.10 Other | | 0.07609 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280001 -389.12883 -389.12883 -319.53399 -282.38304 -94.749686 -581.46926 -389.12883 0 1280100 -389.13634 -389.13634 2.5787393 -6.5061336 11.092151 3.1502005 -389.13634 0 1280200 -389.1365 -389.1365 2.5749612 5.5526294 1.2740281 0.89822614 -389.1365 0 1280300 -389.1365 -389.1365 0.48141038 0.14540123 1.0491734 0.24965648 -389.1365 0 1280400 -389.13651 -389.13651 0.28411153 0.72703811 0.60462097 -0.4793245 -389.13651 0 1280500 -389.13651 -389.13651 -0.054271437 -0.056086486 -0.074645487 -0.032082339 -389.13651 0 1280600 -389.13651 -389.13651 -0.00016807251 -0.0001571669 -0.00016625963 -0.00018079099 -389.13651 0 1280700 -389.13651 -389.13651 -4.4182258e-05 -0.00030010368 0.00043767261 -0.00027011571 -389.13651 0 1280800 -389.13651 -389.13651 -1.6758445e-10 -2.5877124e-09 -2.1011174e-10 2.2950708e-09 -389.13651 0 1280900 -389.13651 -389.13651 -3.7074665e-09 -7.8431865e-09 -8.6639874e-09 5.3847744e-09 -389.13651 0 1280910 -389.13651 -389.13651 -6.4493191e-09 -1.0378711e-08 3.8721992e-09 -1.2841446e-08 -389.13651 0 Loop time of 0.92797 on 1 procs for 909 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 = -389.128833385 -389.136505721 -389.136505721 Force two-norm initial, final = 0.812676 2.2365e-11 Force max component initial, final = 0.702672 1.55193e-11 Final line search alpha, max atom move = 1 1.55193e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7822 | 0.7822 | 0.7822 | 0.0 | 84.29 Neigh | 0.042247 | 0.042247 | 0.042247 | 0.0 | 4.55 Comm | 0.026481 | 0.026481 | 0.026481 | 0.0 | 2.85 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.09 Other | | 0.07598 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 94 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 : 1280910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280910 -389.19599 -389.19599 -304.83873 -241.78218 -97.08949 -575.64453 -389.19599 0 1281000 -389.20264 -389.20264 -28.109548 -23.919683 -32.687997 -27.720965 -389.20264 0 1281100 -389.20275 -389.20275 0.93659632 -0.35048 2.2983396 0.86192939 -389.20275 0 1281200 -389.20275 -389.20275 0.54807333 0.60069778 0.48211349 0.56140872 -389.20275 0 1281300 -389.20275 -389.20275 0.014842255 0.077409933 0.12785055 -0.16073372 -389.20275 0 1281400 -389.20275 -389.20275 0.010462672 0.010920744 0.010691767 0.0097755045 -389.20275 0 1281500 -389.20275 -389.20275 0.00034680034 0.00027466913 0.00035949993 0.00040623196 -389.20275 0 1281600 -389.20275 -389.20275 1.5611019e-07 6.0339481e-07 2.0092656e-08 -1.5515691e-07 -389.20275 0 1281700 -389.20275 -389.20275 1.0353522e-08 6.7412369e-09 9.0355928e-09 1.5283736e-08 -389.20275 0 1281717 -389.20275 -389.20275 -8.5731242e-09 -2.0018214e-08 2.1876385e-09 -7.8887972e-09 -389.20275 0 Loop time of 0.846835 on 1 procs for 807 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 = -389.195992304 -389.202750507 -389.202750507 Force two-norm initial, final = 0.786188 2.66551e-11 Force max component initial, final = 0.695111 2.41565e-11 Final line search alpha, max atom move = 1 2.41565e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71531 | 0.71531 | 0.71531 | 0.0 | 84.47 Neigh | 0.035146 | 0.035146 | 0.035146 | 0.0 | 4.15 Comm | 0.023814 | 0.023814 | 0.023814 | 0.0 | 2.81 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.09 Other | | 0.07163 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281717 -389.26791 -389.26791 -272.33418 -189.93266 -92.117789 -534.95209 -389.26791 0 1281800 -389.27295 -389.27295 13.1837 15.124462 11.750385 12.676252 -389.27295 0 1281900 -389.27309 -389.27309 -0.076417886 0.62934361 -1.0210708 0.16247357 -389.27309 0 1282000 -389.27309 -389.27309 -0.07903433 0.13191124 -0.085776879 -0.28323735 -389.27309 0 1282100 -389.27309 -389.27309 0.005629861 0.16873793 -0.12772087 -0.024127473 -389.27309 0 1282200 -389.27309 -389.27309 0.0083792888 0.0091166727 0.0091665885 0.0068546053 -389.27309 0 1282300 -389.27309 -389.27309 0.00041488483 0.00040512632 0.0004598851 0.00037964305 -389.27309 0 1282317 -389.27309 -389.27309 -1.6399176e-05 -2.0719702e-05 -1.6585287e-05 -1.189254e-05 -389.27309 0 Loop time of 0.639793 on 1 procs for 600 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 = -389.267909866 -389.273087974 -389.273087974 Force two-norm initial, final = 0.715129 5.9719e-08 Force max component initial, final = 0.645542 2.49876e-08 Final line search alpha, max atom move = 1 2.49876e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5321 | 0.5321 | 0.5321 | 0.0 | 83.17 Neigh | 0.035959 | 0.035959 | 0.035959 | 0.0 | 5.62 Comm | 0.018449 | 0.018449 | 0.018449 | 0.0 | 2.88 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.10 Other | | 0.05256 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282317 -389.336 -389.336 -228.43672 -137.47451 -80.259171 -467.5765 -389.336 0 1282400 -389.3394 -389.3394 0.34286304 -1.0842004 2.4110675 -0.29827796 -389.3394 0 1282500 -389.33947 -389.33947 1.4886263 1.5699664 1.9221792 0.97373344 -389.33947 0 1282600 -389.33947 -389.33947 0.80573636 1.0382378 0.68180019 0.69717114 -389.33947 0 1282700 -389.33947 -389.33947 -1.1877303 -1.0496086 -1.3273034 -1.1862788 -389.33947 0 1282800 -389.33947 -389.33947 -0.0092972511 -0.063861095 0.019992125 0.015977217 -389.33947 0 1282900 -389.33947 -389.33947 -0.0046436651 -0.011750288 -0.0013142063 -0.00086650041 -389.33947 0 1283000 -389.33947 -389.33947 -1.4240934e-05 1.9167819e-05 -2.7484182e-05 -3.4406438e-05 -389.33947 0 1283100 -389.33947 -389.33947 -8.7890142e-08 -1.4740054e-07 -2.0323134e-08 -9.5946747e-08 -389.33947 0 1283183 -389.33947 -389.33947 -6.7325711e-09 4.1025636e-09 -1.2607419e-08 -1.1692858e-08 -389.33947 0 Loop time of 0.856589 on 1 procs for 866 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 = -389.335997999 -389.339472732 -389.339472732 Force two-norm initial, final = 0.613038 2.37915e-11 Force max component initial, final = 0.563927 1.5198e-11 Final line search alpha, max atom move = 1 1.5198e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71987 | 0.71987 | 0.71987 | 0.0 | 84.04 Neigh | 0.041402 | 0.041402 | 0.041402 | 0.0 | 4.83 Comm | 0.024383 | 0.024383 | 0.024383 | 0.0 | 2.85 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.10 Other | | 0.06995 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283183 -389.39255 -389.39255 -180.27367 -94.392433 -63.34529 -383.08328 -389.39255 0 1283200 -389.39409 -389.39409 43.134855 0.5195358 78.915129 49.969899 -389.39409 0 1283300 -389.39455 -389.39455 12.412485 26.216344 2.0398585 8.9812523 -389.39455 0 1283400 -389.39456 -389.39456 -0.0086444603 0.003314138 0.010165856 -0.039413375 -389.39456 0 1283500 -389.39456 -389.39456 0.060323539 0.18472674 0.53801523 -0.54177135 -389.39456 0 1283600 -389.39456 -389.39456 0.0031290016 0.0046099728 -0.033268906 0.038045938 -389.39456 0 1283700 -389.39456 -389.39456 0.00018595169 0.00019036537 0.00017055753 0.00019693216 -389.39456 0 1283800 -389.39456 -389.39456 6.5916076e-08 -9.7260544e-07 -6.1244352e-08 1.231598e-06 -389.39456 0 1283900 -389.39456 -389.39456 4.3256919e-08 9.8338919e-10 1.2149482e-08 1.1663789e-07 -389.39456 0 1283919 -389.39456 -389.39456 1.4113245e-08 1.7138047e-08 1.2375668e-08 1.2826019e-08 -389.39456 0 Loop time of 0.768165 on 1 procs for 736 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 = -389.392552134 -389.394562843 -389.394562843 Force two-norm initial, final = 0.494074 3.23898e-11 Force max component initial, final = 0.461824 2.06518e-11 Final line search alpha, max atom move = 1 2.06518e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65657 | 0.65657 | 0.65657 | 0.0 | 85.47 Neigh | 0.024923 | 0.024923 | 0.024923 | 0.0 | 3.24 Comm | 0.021393 | 0.021393 | 0.021393 | 0.0 | 2.78 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.10 Other | | 0.06435 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 1283919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283919 -389.43191 -389.43191 -132.17967 -65.104516 -43.730895 -287.70361 -389.43191 0 1284000 -389.43284 -389.43284 -7.3942161 -11.68372 -12.010007 1.5110792 -389.43284 0 1284100 -389.43285 -389.43285 -0.13733096 -0.080691414 -0.16905071 -0.16225074 -389.43285 0 1284200 -389.43285 -389.43285 -0.32893492 -0.63173948 -0.64389537 0.2888301 -389.43285 0 1284300 -389.43285 -389.43285 -0.37045113 -0.29347624 -0.45957429 -0.35830286 -389.43285 0 1284380 -389.43285 -389.43285 0.015716006 0.014994917 0.015165139 0.016987961 -389.43285 0 Loop time of 0.473419 on 1 procs for 461 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 = -389.43191292 -389.432848116 -389.432848116 Force two-norm initial, final = 0.366419 3.91898e-05 Force max component initial, final = 0.346729 2.04759e-05 Final line search alpha, max atom move = 1 2.04759e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40363 | 0.40363 | 0.40363 | 0.0 | 85.26 Neigh | 0.015197 | 0.015197 | 0.015197 | 0.0 | 3.21 Comm | 0.013339 | 0.013339 | 0.013339 | 0.0 | 2.82 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.09 Other | | 0.04074 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284380 -389.45077 -389.45077 -82.89483 -42.515458 -23.768762 -182.40027 -389.45077 0 1284400 -389.45098 -389.45098 43.550851 67.520683 21.416212 41.715657 -389.45098 0 1284500 -389.45104 -389.45104 0.95499301 0.31006126 1.6273419 0.92757587 -389.45104 0 1284600 -389.45104 -389.45104 0.56962769 0.82086036 0.54696259 0.34106011 -389.45104 0 1284700 -389.45104 -389.45104 0.11515983 0.052166465 0.23644262 0.056870405 -389.45104 0 1284800 -389.45104 -389.45104 -0.025275593 0.03389026 0.17721258 -0.28692962 -389.45104 0 1284900 -389.45104 -389.45104 -0.008053075 -0.0087393591 -0.0097502202 -0.0056696457 -389.45104 0 1285000 -389.45104 -389.45104 -0.00070079522 -0.00018391109 -0.00053128916 -0.0013871854 -389.45104 0 1285100 -389.45104 -389.45104 -1.0585299e-06 -1.5541882e-06 -1.8287254e-07 -1.4385291e-06 -389.45104 0 1285200 -389.45104 -389.45104 -5.5035342e-08 -1.1390135e-07 1.5975864e-08 -6.7180543e-08 -389.45104 0 1285235 -389.45104 -389.45104 8.6061844e-10 -1.1161553e-08 -7.5053966e-10 1.4493948e-08 -389.45104 0 Loop time of 0.85691 on 1 procs for 855 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 = -389.450765971 -389.451041595 -389.451041595 Force two-norm initial, final = 0.229842 2.33506e-11 Force max component initial, final = 0.219773 1.74652e-11 Final line search alpha, max atom move = 1 1.74652e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74229 | 0.74229 | 0.74229 | 0.0 | 86.62 Neigh | 0.017061 | 0.017061 | 0.017061 | 0.0 | 1.99 Comm | 0.023993 | 0.023993 | 0.023993 | 0.0 | 2.80 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.10 Other | | 0.07255 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 1285235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285235 -389.44816 -389.44816 -33.067455 -19.516516 -5.9729041 -73.712946 -389.44816 0 1285300 -389.44819 -389.44819 -0.25606975 -0.87004156 0.36571903 -0.26388671 -389.44819 0 1285400 -389.44819 -389.44819 -0.22658468 -0.37159046 -0.097877814 -0.21028576 -389.44819 0 1285500 -389.44819 -389.44819 0.2740127 0.18361127 0.31167051 0.32675633 -389.44819 0 1285600 -389.44819 -389.44819 0.27567379 0.30382489 0.28118511 0.24201138 -389.44819 0 1285700 -389.44819 -389.44819 0.00081834808 0.00082656422 0.00061604047 0.0010124396 -389.44819 0 1285800 -389.44819 -389.44819 2.7616958e-05 8.3833617e-06 -1.7308888e-05 9.1776401e-05 -389.44819 0 1285900 -389.44819 -389.44819 2.4663814e-05 1.5368664e-05 4.7119568e-06 5.3910822e-05 -389.44819 0 1286000 -389.44819 -389.44819 2.4202382e-09 -1.9976319e-08 3.2244712e-08 -5.0076786e-09 -389.44819 0 1286030 -389.44819 -389.44819 -1.4434445e-09 -2.7501211e-09 6.0768908e-11 -1.6409812e-09 -389.44819 0 Loop time of 0.768975 on 1 procs for 795 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 = -389.448162553 -389.448194238 -389.448194238 Force two-norm initial, final = 0.0932035 5.76884e-12 Force max component initial, final = 0.0888046 3.31299e-12 Final line search alpha, max atom move = 1 3.31299e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67298 | 0.67298 | 0.67298 | 0.0 | 87.52 Neigh | 0.0099084 | 0.0099084 | 0.0099084 | 0.0 | 1.29 Comm | 0.020777 | 0.020777 | 0.020777 | 0.0 | 2.70 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.09 Other | | 0.06444 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 26 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 : 1286030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286030 -389.42563 -389.42563 15.957323 6.4585366 8.5038951 32.909538 -389.42563 0 1286100 -389.42578 -389.42578 1.6074068 3.1084746 1.1129396 0.60080627 -389.42578 0 1286200 -389.42578 -389.42578 0.11774404 -0.013568062 0.24071677 0.12608342 -389.42578 0 1286300 -389.42578 -389.42578 0.22284515 0.06122727 0.0030252587 0.60428293 -389.42578 0 1286400 -389.42578 -389.42578 -0.45945949 -0.59036676 -0.50323462 -0.2847771 -389.42578 0 1286500 -389.42578 -389.42578 0.0071893666 0.0074850361 0.0044032925 0.0096797713 -389.42578 0 1286600 -389.42578 -389.42578 -5.8059057e-06 1.8110028e-05 -6.4764692e-05 2.9236947e-05 -389.42578 0 1286700 -389.42578 -389.42578 4.5791453e-08 2.1623769e-07 5.8267174e-07 -6.6153507e-07 -389.42578 0 1286702 -389.42578 -389.42578 -8.0928406e-08 -7.9345956e-08 -8.858872e-08 -7.485054e-08 -389.42578 0 Loop time of 0.667786 on 1 procs for 672 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 = -389.425629128 -389.42578286 -389.42578286 Force two-norm initial, final = 0.0611828 2.35189e-10 Force max component initial, final = 0.0396454 1.06724e-10 Final line search alpha, max atom move = 1 1.06724e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58596 | 0.58596 | 0.58596 | 0.0 | 87.75 Neigh | 0.0052791 | 0.0052791 | 0.0052791 | 0.0 | 0.79 Comm | 0.017955 | 0.017955 | 0.017955 | 0.0 | 2.69 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.10 Other | | 0.05777 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 1286702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286702 -389.38675 -389.38675 65.204218 40.963549 19.759068 134.89004 -389.38675 0 1286800 -389.38732 -389.38732 0.50751146 0.50214889 0.081968423 0.93841706 -389.38732 0 1286900 -389.38732 -389.38732 0.43272317 0.28592396 0.4103522 0.60189336 -389.38732 0 1287000 -389.38732 -389.38732 0.38846184 0.37213093 0.6011609 0.19209367 -389.38732 0 1287100 -389.38732 -389.38732 -0.052331048 -0.80633011 -0.28487303 0.93421 -389.38732 0 1287200 -389.38732 -389.38732 -0.017082875 -0.018409362 -0.019427408 -0.013411854 -389.38732 0 1287300 -389.38732 -389.38732 -7.0937368e-05 0.00019328166 -0.00021597992 -0.00019011385 -389.38732 0 1287400 -389.38732 -389.38732 -3.4018703e-06 -4.0079879e-05 -8.4414857e-06 3.8315754e-05 -389.38732 0 1287500 -389.38732 -389.38732 -1.0857123e-07 -6.9915623e-08 -1.1851043e-07 -1.3728762e-07 -389.38732 0 1287600 -389.38732 -389.38732 -1.4378381e-09 4.3989225e-09 -4.4110784e-09 -4.3013584e-09 -389.38732 0 1287700 -389.38732 -389.38732 1.2749128e-08 1.3988973e-08 8.9711425e-09 1.5287268e-08 -389.38732 0 1287721 -389.38732 -389.38732 -8.1156804e-09 -9.2251662e-09 -6.4697942e-09 -8.6520809e-09 -389.38732 0 Loop time of 0.983847 on 1 procs for 1019 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 = -389.386754608 -389.387322746 -389.387322746 Force two-norm initial, final = 0.187187 1.75593e-11 Force max component initial, final = 0.162505 1.11153e-11 Final line search alpha, max atom move = 1 1.11153e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85451 | 0.85451 | 0.85451 | 0.0 | 86.85 Neigh | 0.017557 | 0.017557 | 0.017557 | 0.0 | 1.78 Comm | 0.026815 | 0.026815 | 0.026815 | 0.0 | 2.73 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.10 Other | | 0.08379 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1287721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287721 -389.33664 -389.33664 111.35462 80.300491 27.314368 226.44901 -389.33664 0 1287800 -389.3378 -389.3378 3.0284011 3.6427516 2.6045718 2.8378798 -389.3378 0 1287900 -389.33781 -389.33781 0.37265985 0.68520193 0.31075767 0.12201995 -389.33781 0 1288000 -389.33781 -389.33781 0.28210163 0.34045281 0.041192229 0.46465986 -389.33781 0 1288100 -389.33781 -389.33781 -0.016186566 -0.052094912 -0.021299568 0.024834782 -389.33781 0 1288200 -389.33781 -389.33781 0.0033242697 0.0022989924 0.0033803844 0.0042934321 -389.33781 0 1288300 -389.33781 -389.33781 0.0011339372 0.0011178648 0.0011410612 0.0011428857 -389.33781 0 1288400 -389.33781 -389.33781 0.00029562428 0.00033804348 0.00030292116 0.00024590819 -389.33781 0 1288500 -389.33781 -389.33781 6.9769057e-09 1.3507843e-07 -5.6509715e-08 -5.7637998e-08 -389.33781 0 1288539 -389.33781 -389.33781 2.226429e-08 3.1028352e-08 -5.6844298e-09 4.1448947e-08 -389.33781 0 Loop time of 0.832508 on 1 procs for 818 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 = -389.336637727 -389.337812294 -389.337812294 Force two-norm initial, final = 0.307835 6.42289e-11 Force max component initial, final = 0.272841 4.99364e-11 Final line search alpha, max atom move = 1 4.99364e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70947 | 0.70947 | 0.70947 | 0.0 | 85.22 Neigh | 0.02806 | 0.02806 | 0.02806 | 0.0 | 3.37 Comm | 0.023576 | 0.023576 | 0.023576 | 0.0 | 2.83 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.07037 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1288539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288539 -389.28128 -389.28128 151.23047 119.60097 31.217782 302.87267 -389.28128 0 1288600 -389.28305 -389.28305 28.412013 34.576377 23.036883 27.622778 -389.28305 0 1288700 -389.2831 -389.2831 2.2456523 1.1980977 4.3324264 1.2064328 -389.2831 0 1288800 -389.28311 -389.28311 3.1181556 1.0667811 6.1403484 2.1473374 -389.28311 0 1288900 -389.28312 -389.28312 5.5030066 7.3722312 5.3661892 3.7705993 -389.28312 0 1289000 -389.28312 -389.28312 1.3404691 3.1347972 0.087551424 0.79905866 -389.28312 0 1289100 -389.28312 -389.28312 1.1328645 1.9206853 -0.18062703 1.6585353 -389.28312 0 1289200 -389.28312 -389.28312 0.59820028 0.88203262 0.39839938 0.51416883 -389.28312 0 1289300 -389.28313 -389.28313 -0.02345104 0.18954139 -0.11923647 -0.14065804 -389.28313 0 1289400 -389.28313 -389.28313 -0.0017984588 -0.0010814656 -0.0016734444 -0.0026404663 -389.28313 0 1289500 -389.28313 -389.28313 -5.363258e-05 -6.7307484e-05 -5.2830107e-05 -4.0760147e-05 -389.28313 0 1289600 -389.28313 -389.28313 -1.0953226e-08 -9.8322264e-08 1.0924849e-07 -4.3785906e-08 -389.28313 0 1289700 -389.28313 -389.28313 2.1951847e-08 1.496535e-07 -8.4084903e-08 2.8694469e-10 -389.28313 0 1289747 -389.28313 -389.28313 1.5861748e-08 4.7103095e-09 1.5583325e-08 2.7291609e-08 -389.28313 0 Loop time of 1.20995 on 1 procs for 1208 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 = -389.281283308 -389.283125558 -389.283125558 Force two-norm initial, final = 0.410945 3.86599e-11 Force max component initial, final = 0.364997 3.28862e-11 Final line search alpha, max atom move = 1 3.28862e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0402 | 1.0402 | 1.0402 | 0.0 | 85.97 Neigh | 0.031073 | 0.031073 | 0.031073 | 0.0 | 2.57 Comm | 0.034338 | 0.034338 | 0.034338 | 0.0 | 2.84 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.11 Other | | 0.1028 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1289747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289747 -389.22681 -389.22681 181.37499 153.83893 31.718532 358.5675 -389.22681 0 1289800 -389.22906 -389.22906 -11.369784 -28.169702 5.2299831 -11.169632 -389.22906 0 1289900 -389.22922 -389.22922 -0.4893683 -0.41799235 -0.43117125 -0.61894131 -389.22922 0 1290000 -389.22922 -389.22922 -0.69008457 -0.3596053 -1.0426189 -0.66802949 -389.22922 0 1290100 -389.22922 -389.22922 0.51400038 0.74467039 0.6182401 0.17909066 -389.22922 0 1290200 -389.22922 -389.22922 -0.074832724 -0.05932369 -0.57319919 0.40802471 -389.22922 0 1290300 -389.22922 -389.22922 -0.099467802 -0.1890171 -0.14098513 0.031598822 -389.22922 0 1290400 -389.22922 -389.22922 0.20759404 0.22447386 0.18568845 0.21261981 -389.22922 0 1290500 -389.22922 -389.22922 0.0014979281 0.0007031234 -0.0023607416 0.0061514026 -389.22922 0 1290600 -389.22922 -389.22922 8.1894717e-06 1.5124523e-06 7.3193869e-06 1.5736576e-05 -389.22922 0 1290700 -389.22922 -389.22922 1.4957076e-06 1.1430609e-06 1.8776818e-06 1.4663801e-06 -389.22922 0 1290800 -389.22922 -389.22922 -1.5091128e-08 -1.4582591e-08 -1.5550899e-08 -1.5139895e-08 -389.22922 0 1290889 -389.22922 -389.22922 1.951465e-09 9.178231e-09 4.6946916e-09 -8.0185277e-09 -389.22922 0 Loop time of 1.1371 on 1 procs for 1142 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 = -389.226811556 -389.229216167 -389.229216167 Force two-norm initial, final = 0.487826 1.82187e-11 Force max component initial, final = 0.432243 1.10673e-11 Final line search alpha, max atom move = 1 1.10673e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97514 | 0.97514 | 0.97514 | 0.0 | 85.76 Neigh | 0.030131 | 0.030131 | 0.030131 | 0.0 | 2.65 Comm | 0.031723 | 0.031723 | 0.031723 | 0.0 | 2.79 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.10 Other | | 0.09879 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1290889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290889 -389.17854 -389.17854 198.51975 177.65838 29.684132 388.21674 -389.17854 0 1290900 -389.18035 -389.18035 32.408794 36.635781 -38.169544 98.760143 -389.18035 0 1291000 -389.18117 -389.18117 8.0415915 -10.612567 25.827554 8.9097873 -389.18117 0 1291100 -389.1812 -389.1812 1.987325 0.13190133 4.2600574 1.5700162 -389.1812 0 1291200 -389.18122 -389.18122 2.8222499 1.3499943 2.1025318 5.0142235 -389.18122 0 1291300 -389.18122 -389.18122 0.26642299 -0.16000888 -0.11377911 1.073057 -389.18122 0 1291400 -389.18122 -389.18122 0.044367879 -0.07536387 0.24421762 -0.035750116 -389.18122 0 1291500 -389.18122 -389.18122 0.053519914 0.043034457 0.062429899 0.055095387 -389.18122 0 1291600 -389.18122 -389.18122 -0.00019286915 0.0090560086 -0.0020640451 -0.0075705709 -389.18122 0 1291700 -389.18122 -389.18122 -1.3641616e-05 9.8109166e-06 -5.6383062e-06 -4.5097457e-05 -389.18122 0 1291800 -389.18122 -389.18122 -6.0232596e-08 -6.4648587e-08 -4.3779511e-08 -7.2269691e-08 -389.18122 0 1291900 -389.18122 -389.18122 -1.8616617e-09 -2.2754779e-09 -1.8928096e-09 -1.4166976e-09 -389.18122 0 1291936 -389.18122 -389.18122 -4.1823684e-09 -5.7525256e-09 -7.1198499e-09 3.2527035e-10 -389.18122 0 Loop time of 1.06567 on 1 procs for 1047 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 = -389.178544751 -389.181224199 -389.181224199 Force two-norm initial, final = 0.530191 1.19141e-11 Force max component initial, final = 0.468156 8.59162e-12 Final line search alpha, max atom move = 1 8.59162e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87942 | 0.87942 | 0.87942 | 0.0 | 82.52 Neigh | 0.065443 | 0.065443 | 0.065443 | 0.0 | 6.14 Comm | 0.031478 | 0.031478 | 0.031478 | 0.0 | 2.95 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.09 Other | | 0.0881 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291936 -389.14017 -389.14017 199.81059 185.54753 26.305657 387.57857 -389.14017 0 1292000 -389.14252 -389.14252 3.7644519 17.96331 -12.074361 5.4044066 -389.14252 0 1292100 -389.14269 -389.14269 -2.3235323 -4.3515725 -2.8739784 0.25495402 -389.14269 0 1292200 -389.14269 -389.14269 -3.1834175 -1.6210769 -3.5215726 -4.4076029 -389.14269 0 1292300 -389.14269 -389.14269 0.046939077 0.13534025 0.053570054 -0.048093073 -389.14269 0 1292400 -389.14269 -389.14269 -0.091095251 -0.090015695 -0.09958146 -0.083688599 -389.14269 0 1292500 -389.14269 -389.14269 -0.011399507 0.040134637 -0.020249932 -0.054083226 -389.14269 0 1292600 -389.14269 -389.14269 8.5513134e-05 0.010285955 -0.0019141397 -0.0081152757 -389.14269 0 1292700 -389.14269 -389.14269 0.00035593047 -0.00042248888 0.00067173699 0.0008185433 -389.14269 0 1292800 -389.14269 -389.14269 -3.5581266e-08 1.621739e-06 -3.2274829e-06 1.4990001e-06 -389.14269 0 1292900 -389.14269 -389.14269 -2.0576475e-09 3.2299691e-09 -1.5530436e-08 6.1275246e-09 -389.14269 0 1293000 -389.14269 -389.14269 6.9085624e-10 9.4391523e-10 3.3041797e-10 7.9823553e-10 -389.14269 0 1293100 -389.14269 -389.14269 -1.2977075e-09 -1.1606888e-09 -1.9318311e-09 -8.0060271e-10 -389.14269 0 1293119 -389.14269 -389.14269 3.0204936e-09 6.5053172e-09 2.2020231e-09 3.541405e-10 -389.14269 0 Loop time of 1.17395 on 1 procs for 1183 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 = -389.140167485 -389.142694892 -389.142694892 Force two-norm initial, final = 0.530798 8.58484e-12 Force max component initial, final = 0.467584 7.85045e-12 Final line search alpha, max atom move = 1 7.85045e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99618 | 0.99618 | 0.99618 | 0.0 | 84.86 Neigh | 0.043501 | 0.043501 | 0.043501 | 0.0 | 3.71 Comm | 0.03303 | 0.03303 | 0.03303 | 0.0 | 2.81 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.09 Other | | 0.09994 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1293119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293119 -389.11324 -389.11324 183.32821 172.73113 22.563649 354.68986 -389.11324 0 1293200 -389.11508 -389.11508 -17.111581 -16.591197 -29.13957 -5.6039759 -389.11508 0 1293300 -389.11518 -389.11518 -6.8277893 -1.8890961 -5.9901487 -12.604123 -389.11518 0 1293400 -389.11518 -389.11518 -3.3878159 -2.8256458 -1.4766152 -5.8611867 -389.11518 0 1293500 -389.11519 -389.11519 -0.022162383 -0.86942281 0.75768143 0.045254227 -389.11519 0 1293600 -389.11519 -389.11519 -0.19693401 -0.28517933 -0.11904806 -0.18657462 -389.11519 0 1293700 -389.11519 -389.11519 -0.043495489 -0.072900949 0.0035720675 -0.061157586 -389.11519 0 1293800 -389.11519 -389.11519 -0.058047646 -0.042906224 -0.083621705 -0.047615008 -389.11519 0 1293900 -389.11519 -389.11519 -9.7208677e-05 -4.0464539e-05 -8.7239795e-05 -0.0001639217 -389.11519 0 1294000 -389.11519 -389.11519 -3.6910171e-05 -1.2170248e-05 -3.7888724e-05 -6.067154e-05 -389.11519 0 1294100 -389.11519 -389.11519 -1.1639731e-07 -1.9955997e-07 -4.5889588e-08 -1.0374238e-07 -389.11519 0 1294189 -389.11519 -389.11519 3.2079994e-09 2.6091496e-09 1.6663495e-09 5.348499e-09 -389.11519 0 Loop time of 1.10482 on 1 procs for 1070 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 = -389.113240389 -389.11518737 -389.11518737 Force two-norm initial, final = 0.485157 9.38264e-12 Force max component initial, final = 0.428095 6.45481e-12 Final line search alpha, max atom move = 1 6.45481e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92322 | 0.92322 | 0.92322 | 0.0 | 83.56 Neigh | 0.055987 | 0.055987 | 0.055987 | 0.0 | 5.07 Comm | 0.032223 | 0.032223 | 0.032223 | 0.0 | 2.92 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.10 Other | | 0.09213 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294189 -389.09736 -389.09736 149.23181 137.03561 18.896191 291.76363 -389.09736 0 1294200 -389.09807 -389.09807 -1.5175069 -54.419398 10.270874 39.596004 -389.09807 0 1294300 -389.0985 -389.0985 0.062699816 0.13301747 0.039418057 0.015663917 -389.0985 0 1294400 -389.0985 -389.0985 0.5914032 1.1352373 0.06194262 0.57702966 -389.0985 0 1294500 -389.0985 -389.0985 0.63812256 0.83473854 0.36709848 0.71253067 -389.0985 0 1294600 -389.0985 -389.0985 0.033113351 0.041370354 0.060044315 -0.002074615 -389.0985 0 1294700 -389.0985 -389.0985 -0.012722491 -0.011508292 -0.013073489 -0.013585693 -389.0985 0 1294800 -389.0985 -389.0985 6.7087026e-05 9.8595145e-05 0.00011174584 -9.0799095e-06 -389.0985 0 1294900 -389.0985 -389.0985 -0.00015841297 -4.1657566e-05 -0.00024435409 -0.00018922724 -389.0985 0 1295000 -389.0985 -389.0985 -3.7409206e-08 -9.9262969e-08 -6.1448067e-08 4.8483419e-08 -389.0985 0 1295100 -389.0985 -389.0985 -2.1141628e-09 -6.9177098e-10 -3.0372438e-09 -2.6134737e-09 -389.0985 0 1295106 -389.0985 -389.0985 -3.0867626e-10 -1.3833869e-10 -4.7845923e-10 -3.0923088e-10 -389.0985 0 Loop time of 0.900689 on 1 procs for 917 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 = -389.097362511 -389.098500373 -389.098500373 Force two-norm initial, final = 0.394751 2.17665e-12 Force max component initial, final = 0.35229 5.78016e-13 Final line search alpha, max atom move = 1 5.78016e-13 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77261 | 0.77261 | 0.77261 | 0.0 | 85.78 Neigh | 0.023092 | 0.023092 | 0.023092 | 0.0 | 2.56 Comm | 0.026779 | 0.026779 | 0.026779 | 0.0 | 2.97 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.10 Other | | 0.07716 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1295106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295106 -389.09109 -389.09109 102.96624 83.162732 15.933955 209.80202 -389.09109 0 1295200 -389.09152 -389.09152 5.5638879 5.2624591 -0.37533657 11.804541 -389.09152 0 1295300 -389.09153 -389.09153 -0.041925262 0.10835869 -0.35865207 0.12451759 -389.09153 0 1295400 -389.09153 -389.09153 0.10711173 0.087222413 0.084651758 0.14946102 -389.09153 0 1295500 -389.09153 -389.09153 -0.00016082875 -0.0001026583 -0.00017905319 -0.00020077476 -389.09153 0 1295600 -389.09153 -389.09153 -1.7056949e-06 -1.8629432e-06 -1.6368148e-06 -1.6173268e-06 -389.09153 0 1295700 -389.09153 -389.09153 7.7203574e-09 -1.5680893e-08 2.6704009e-08 1.2137957e-08 -389.09153 0 1295717 -389.09153 -389.09153 -7.0344734e-10 -6.168025e-09 1.6588503e-09 2.3988327e-09 -389.09153 0 Loop time of 0.570168 on 1 procs for 611 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 = -389.09109063 -389.091526722 -389.091526722 Force two-norm initial, final = 0.275157 1.03579e-11 Force max component initial, final = 0.253409 7.45121e-12 Final line search alpha, max atom move = 1 7.45121e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48389 | 0.48389 | 0.48389 | 0.0 | 84.87 Neigh | 0.022436 | 0.022436 | 0.022436 | 0.0 | 3.94 Comm | 0.016439 | 0.016439 | 0.016439 | 0.0 | 2.88 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.10 Other | | 0.04666 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295717 -389.0931 -389.0931 50.080113 18.460078 13.733557 118.0467 -389.0931 0 1295800 -389.09318 -389.09318 -1.2432086 -1.3074491 -1.0005062 -1.4216704 -389.09318 0 1295900 -389.09318 -389.09318 -0.067300913 -0.23299783 0.19281824 -0.16172315 -389.09318 0 1296000 -389.09318 -389.09318 0.0041653715 -0.046499808 0.042141775 0.016854148 -389.09318 0 1296100 -389.09318 -389.09318 -0.012578679 -0.0032081493 -0.026456672 -0.008071216 -389.09318 0 1296200 -389.09318 -389.09318 -3.3162053e-06 -4.718434e-06 -2.6099241e-05 2.0869059e-05 -389.09318 0 1296300 -389.09318 -389.09318 -2.2921239e-07 -1.6451537e-06 1.8919084e-06 -9.3439189e-07 -389.09318 0 1296396 -389.09318 -389.09318 4.6182618e-09 1.604684e-08 6.8066087e-09 -8.9986635e-09 -389.09318 0 Loop time of 0.665542 on 1 procs for 679 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 = -389.093102173 -389.093178922 -389.093178922 Force two-norm initial, final = 0.146153 2.42683e-11 Force max component initial, final = 0.142613 1.93883e-11 Final line search alpha, max atom move = 1 1.93883e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56746 | 0.56746 | 0.56746 | 0.0 | 85.26 Neigh | 0.018989 | 0.018989 | 0.018989 | 0.0 | 2.85 Comm | 0.019897 | 0.019897 | 0.019897 | 0.0 | 2.99 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.11 Other | | 0.05834 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1296396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296396 -389.10275 -389.10275 -2.5492915 -45.751482 13.78284 24.320767 -389.10275 0 1296400 -389.10286 -389.10286 9.0281481 36.306324 -51.153745 41.931866 -389.10286 0 1296500 -389.10289 -389.10289 0.46170324 -0.10682022 1.4400252 0.051904698 -389.10289 0 1296600 -389.10289 -389.10289 0.031420107 0.076756924 -0.0096534643 0.027156862 -389.10289 0 1296698 -389.10289 -389.10289 0.021089932 -0.031606268 0.038427966 0.056448097 -389.10289 0 Loop time of 0.301156 on 1 procs for 302 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 = -389.102754709 -389.102889254 -389.102889254 Force two-norm initial, final = 0.0755116 9.35142e-05 Force max component initial, final = 0.0552775 6.81979e-05 Final line search alpha, max atom move = 1 6.81979e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26212 | 0.26212 | 0.26212 | 0.0 | 87.04 Neigh | 0.0038235 | 0.0038235 | 0.0038235 | 0.0 | 1.27 Comm | 0.0081763 | 0.0081763 | 0.0081763 | 0.0 | 2.71 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.10 Other | | 0.02666 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1296698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296698 -389.12008 -389.12008 -51.281233 -102.96383 14.854899 -65.734767 -389.12008 0 1296700 -389.1201 -389.1201 -17.545743 11.190929 -55.871359 -7.9567988 -389.1201 0 1296800 -389.1206 -389.1206 -4.965189 -2.7780159 -4.2203103 -7.8972406 -389.1206 0 1296900 -389.1206 -389.1206 -2.3585858 -3.5436537 -2.5679849 -0.96411891 -389.1206 0 1297000 -389.12061 -389.12061 -2.3176854 -1.6394205 -1.598234 -3.7154016 -389.12061 0 1297100 -389.12061 -389.12061 -0.01924716 -0.035980639 -0.0042046766 -0.017556164 -389.12061 0 1297200 -389.12061 -389.12061 0.0024414675 0.0025585521 0.0025418043 0.002224046 -389.12061 0 1297300 -389.12061 -389.12061 2.0279996e-06 2.7124362e-06 2.4650348e-06 9.0652785e-07 -389.12061 0 1297400 -389.12061 -389.12061 -7.3258665e-09 3.2593555e-08 -4.9797294e-08 -4.7738606e-09 -389.12061 0 1297465 -389.12061 -389.12061 -8.1862587e-09 -3.1214613e-09 -1.2699548e-08 -8.7377669e-09 -389.12061 0 Loop time of 0.747025 on 1 procs for 767 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 = -389.120077075 -389.120610636 -389.120610636 Force two-norm initial, final = 0.162557 2.51769e-11 Force max component initial, final = 0.124397 1.53392e-11 Final line search alpha, max atom move = 1 1.53392e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64648 | 0.64648 | 0.64648 | 0.0 | 86.54 Neigh | 0.015085 | 0.015085 | 0.015085 | 0.0 | 2.02 Comm | 0.021214 | 0.021214 | 0.021214 | 0.0 | 2.84 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.10 Other | | 0.06337 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 38 Dangerous builds = 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 : 1297465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297465 -389.14533 -389.14533 -93.514658 -148.29894 15.222058 -147.46709 -389.14533 0 1297500 -389.14637 -389.14637 -4.2877572 -7.3773529 -2.8770116 -2.6089071 -389.14637 0 1297600 -389.14643 -389.14643 0.55153315 -1.7617624 -0.72762426 4.1439861 -389.14643 0 1297700 -389.14643 -389.14643 0.21697766 -0.00075856212 0.2608148 0.39087675 -389.14643 0 1297800 -389.14643 -389.14643 0.54469959 0.59922761 0.43785922 0.59701194 -389.14643 0 1297900 -389.14643 -389.14643 -0.0052118055 -0.036198526 -0.0049206235 0.025483733 -389.14643 0 1298000 -389.14643 -389.14643 -0.0070985417 -0.0058622185 -0.0073728699 -0.0080605366 -389.14643 0 1298100 -389.14643 -389.14643 0.00010499756 0.00027052298 6.4198285e-05 -1.9728579e-05 -389.14643 0 1298200 -389.14643 -389.14643 8.751578e-08 -1.0810306e-05 -9.587544e-06 2.0660398e-05 -389.14643 0 1298300 -389.14643 -389.14643 6.0246207e-08 -6.6345919e-09 -1.2945074e-07 3.1682395e-07 -389.14643 0 1298333 -389.14643 -389.14643 1.8871858e-08 1.1824007e-08 1.3993267e-08 3.0798299e-08 -389.14643 0 Loop time of 0.842013 on 1 procs for 868 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 = -389.145326585 -389.146429147 -389.146429147 Force two-norm initial, final = 0.268398 4.35158e-11 Force max component initial, final = 0.179143 3.72028e-11 Final line search alpha, max atom move = 1 3.72028e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72117 | 0.72117 | 0.72117 | 0.0 | 85.65 Neigh | 0.023876 | 0.023876 | 0.023876 | 0.0 | 2.84 Comm | 0.024154 | 0.024154 | 0.024154 | 0.0 | 2.87 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.10 Other | | 0.07178 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1298333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298333 -389.17834 -389.17834 -125.61426 -176.60739 14.089564 -214.32496 -389.17834 0 1298400 -389.17992 -389.17992 -3.4619251 -3.6080136 -5.1258849 -1.6518767 -389.17992 0 1298500 -389.17997 -389.17997 1.1102232 1.5445094 0.077522291 1.7086381 -389.17997 0 1298600 -389.17997 -389.17997 0.23538555 0.60032187 -0.037880094 0.14371488 -389.17997 0 1298700 -389.17997 -389.17997 -3.6718357 -3.88512 -3.5131819 -3.6172052 -389.17997 0 1298800 -389.17997 -389.17997 -0.064256718 -0.062946096 -0.024873769 -0.10495029 -389.17997 0 1298867 -389.17997 -389.17997 7.723249e-06 -0.0004487025 -8.3806598e-05 0.00055567885 -389.17997 0 Loop time of 0.548447 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.178344916 -389.179969507 -389.179969507 Force two-norm initial, final = 0.351962 3.79304e-06 Force max component initial, final = 0.258841 8.70146e-07 Final line search alpha, max atom move = 1 8.70146e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46599 | 0.46599 | 0.46599 | 0.0 | 84.97 Neigh | 0.018841 | 0.018841 | 0.018841 | 0.0 | 3.44 Comm | 0.015644 | 0.015644 | 0.015644 | 0.0 | 2.85 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.10 Other | | 0.04732 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 40 Dangerous builds = 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 : 1298867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298867 -389.21793 -389.21793 -144.53953 -184.38128 11.416988 -260.65431 -389.21793 0 1298900 -389.21967 -389.21967 5.5286755 2.6990479 8.4503267 5.4366519 -389.21967 0 1299000 -389.21984 -389.21984 -0.11657299 0.2593928 -0.078687 -0.53042478 -389.21984 0 1299100 -389.21984 -389.21984 -0.41774438 -0.14301969 -0.83558579 -0.27462764 -389.21984 0 1299200 -389.21984 -389.21984 -0.40745822 -0.42893807 -0.72490889 -0.068527697 -389.21984 0 1299300 -389.21984 -389.21984 -0.062588108 0.043245045 -0.1274536 -0.10355577 -389.21984 0 1299359 -389.21984 -389.21984 0.0027281999 0.001905779 0.00082483277 0.0054539881 -389.21984 0 Loop time of 0.505262 on 1 procs for 492 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 = -389.217928186 -389.21983873 -389.21983873 Force two-norm initial, final = 0.402128 1.52657e-05 Force max component initial, final = 0.314701 6.58494e-06 Final line search alpha, max atom move = 1 6.58494e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42691 | 0.42691 | 0.42691 | 0.0 | 84.49 Neigh | 0.019345 | 0.019345 | 0.019345 | 0.0 | 3.83 Comm | 0.014466 | 0.014466 | 0.014466 | 0.0 | 2.86 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.10 Other | | 0.04397 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1299359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299359 -389.26143 -389.26143 -149.52191 -172.69561 8.1137216 -283.98386 -389.26143 0 1299400 -389.2632 -389.2632 -42.853559 -63.695201 -30.707057 -34.158418 -389.2632 0 1299500 -389.26331 -389.26331 -0.73914051 -1.6260941 0.33921977 -0.93054719 -389.26331 0 1299600 -389.26331 -389.26331 -0.054372499 -0.060439726 -0.23605278 0.13337501 -389.26331 0 1299700 -389.26331 -389.26331 -0.0057941083 -0.11991935 -0.030430649 0.13296768 -389.26331 0 1299800 -389.26331 -389.26331 0.041537546 -0.01065078 -0.026312468 0.16157589 -389.26331 0 1299900 -389.26331 -389.26331 -0.10387814 -0.083950164 -0.080920969 -0.14676328 -389.26331 0 1300000 -389.26331 -389.26331 0.056604707 0.064602835 0.059570005 0.045641282 -389.26331 0 1300100 -389.26331 -389.26331 0.00027434293 0.00039701705 0.00030227142 0.00012374031 -389.26331 0 1300200 -389.26331 -389.26331 1.1665309e-06 2.3335259e-08 2.1548709e-06 1.3213866e-06 -389.26331 0 1300300 -389.26331 -389.26331 2.3861703e-08 -7.6778458e-08 2.9302475e-07 -1.4466118e-07 -389.26331 0 1300400 -389.26331 -389.26331 -6.0101532e-09 -8.6538935e-09 -4.0402087e-08 3.1025521e-08 -389.26331 0 1300459 -389.26331 -389.26331 7.9415771e-11 4.5612458e-11 -2.2850898e-09 2.4777247e-09 -389.26331 0 Loop time of 1.02709 on 1 procs for 1100 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 = -389.261432618 -389.263310993 -389.263310993 Force two-norm initial, final = 0.416801 4.72575e-12 Force max component initial, final = 0.34276 2.99065e-12 Final line search alpha, max atom move = 1 2.99065e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88627 | 0.88627 | 0.88627 | 0.0 | 86.29 Neigh | 0.022827 | 0.022827 | 0.022827 | 0.0 | 2.22 Comm | 0.029 | 0.029 | 0.029 | 0.0 | 2.82 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.09 Other | | 0.08783 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1300459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300459 -389.30483 -389.30483 -140.55337 -145.65502 6.3798776 -282.38496 -389.30483 0 1300500 -389.30629 -389.30629 -10.398297 -12.78468 -8.193209 -10.217003 -389.30629 0 1300600 -389.30638 -389.30638 0.11833049 1.3551302 -1.0786771 0.078538392 -389.30638 0 1300700 -389.30638 -389.30638 -0.052572534 0.07789886 -0.18724589 -0.048370571 -389.30638 0 1300800 -389.30638 -389.30638 -0.020578664 -0.018748468 -0.030186521 -0.012801004 -389.30638 0 1300900 -389.30638 -389.30638 -0.00037121895 0.00025964932 0.0013100011 -0.0026833073 -389.30638 0 1301000 -389.30638 -389.30638 -3.2379107e-06 -2.8872207e-05 4.0057007e-05 -2.0898532e-05 -389.30638 0 1301048 -389.30638 -389.30638 2.5387131e-06 1.0451962e-05 2.5303946e-05 -2.813977e-05 -389.30638 0 Loop time of 0.575405 on 1 procs for 589 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 = -389.304825254 -389.306381644 -389.306381644 Force two-norm initial, final = 0.396809 4.79664e-08 Force max component initial, final = 0.340725 3.39555e-08 Final line search alpha, max atom move = 1 3.39555e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49243 | 0.49243 | 0.49243 | 0.0 | 85.58 Neigh | 0.015236 | 0.015236 | 0.015236 | 0.0 | 2.65 Comm | 0.017403 | 0.017403 | 0.017403 | 0.0 | 3.02 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.09 Other | | 0.0497 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 1301048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301048 -389.34315 -389.34315 -120.28992 -110.6495 7.2950956 -257.51535 -389.34315 0 1301100 -389.34418 -389.34418 -5.0179943 -19.878556 6.2413915 -1.416818 -389.34418 0 1301200 -389.34422 -389.34422 0.16390144 2.5775658 -2.5598497 0.4739882 -389.34422 0 1301300 -389.34422 -389.34422 0.088518002 -0.050483484 0.20890234 0.10713515 -389.34422 0 1301400 -389.34422 -389.34422 0.0066987358 0.03196023 -0.020884182 0.0090201592 -389.34422 0 1301480 -389.34422 -389.34422 0.055527266 0.040382809 0.047325405 0.078873584 -389.34422 0 Loop time of 0.435468 on 1 procs for 432 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 = -389.343151726 -389.344220529 -389.344220529 Force two-norm initial, final = 0.348169 0.00013141 Force max component initial, final = 0.310631 9.51501e-05 Final line search alpha, max atom move = 1 9.51501e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36356 | 0.36356 | 0.36356 | 0.0 | 83.49 Neigh | 0.022557 | 0.022557 | 0.022557 | 0.0 | 5.18 Comm | 0.01281 | 0.01281 | 0.01281 | 0.0 | 2.94 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.09 Other | | 0.03605 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 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 = 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 : 1301480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301480 -389.37131 -389.37131 -92.948287 -76.700704 10.925006 -213.06916 -389.37131 0 1301500 -389.37178 -389.37178 -33.651838 -79.293775 -6.6869464 -14.974793 -389.37178 0 1301600 -389.37188 -389.37188 -13.363851 -19.476037 -2.2658408 -18.349674 -389.37188 0 1301700 -389.37188 -389.37188 -2.2121874 -3.7564906 -1.7088867 -1.1711848 -389.37188 0 1301800 -389.37188 -389.37188 -0.56662642 -0.8822786 -0.25718722 -0.56041343 -389.37188 0 1301900 -389.37188 -389.37188 -0.017400904 -0.073022536 0.044618885 -0.02379906 -389.37188 0 1302000 -389.37188 -389.37188 -8.3469026e-05 -8.3632496e-05 -6.3160406e-05 -0.00010361418 -389.37188 0 1302100 -389.37188 -389.37188 -3.3966209e-06 -8.5353532e-06 -1.157447e-06 -4.9706245e-07 -389.37188 0 1302200 -389.37188 -389.37188 -1.1597962e-09 3.4717153e-09 6.6829043e-09 -1.3634008e-08 -389.37188 0 1302300 -389.37188 -389.37188 3.6258504e-11 3.8559056e-09 5.2470746e-09 -8.9942047e-09 -389.37188 0 1302396 -389.37188 -389.37188 -3.8613695e-10 -2.4635224e-09 1.244779e-09 6.033253e-11 -389.37188 0 Loop time of 0.886934 on 1 procs for 916 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 = -389.371313814 -389.371883673 -389.371883673 Force two-norm initial, final = 0.279164 3.60911e-12 Force max component initial, final = 0.256959 2.97048e-12 Final line search alpha, max atom move = 1 2.97048e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75278 | 0.75278 | 0.75278 | 0.0 | 84.87 Neigh | 0.029204 | 0.029204 | 0.029204 | 0.0 | 3.29 Comm | 0.025853 | 0.025853 | 0.025853 | 0.0 | 2.91 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.09 Other | | 0.07807 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1302396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302396 -389.38488 -389.38488 -61.318769 -48.56102 17.505478 -152.90076 -389.38488 0 1302400 -389.38491 -389.38491 -93.113933 -88.0996 -127.49597 -63.74623 -389.38491 0 1302500 -389.38507 -389.38507 -3.9691068 -3.7326358 -4.111746 -4.0629386 -389.38507 0 1302600 -389.38507 -389.38507 0.056687549 0.085352516 0.0085031172 0.076207013 -389.38507 0 1302700 -389.38507 -389.38507 -0.021753105 -0.02582303 -0.018090832 -0.021345453 -389.38507 0 1302748 -389.38507 -389.38507 0.0022111322 0.008584162 -0.0091125034 0.007161738 -389.38507 0 Loop time of 0.353027 on 1 procs for 352 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 = -389.384877416 -389.385070263 -389.385070263 Force two-norm initial, final = 0.196296 1.93847e-05 Force max component initial, final = 0.184365 1.09856e-05 Final line search alpha, max atom move = 1 1.09856e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28756 | 0.28756 | 0.28756 | 0.0 | 81.46 Neigh | 0.025724 | 0.025724 | 0.025724 | 0.0 | 7.29 Comm | 0.010864 | 0.010864 | 0.010864 | 0.0 | 3.08 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.09 Other | | 0.02848 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302748 -389.38081 -389.38081 -25.248864 -25.057198 28.276477 -78.965872 -389.38081 0 1302800 -389.38085 -389.38085 5.6210889 1.8121922 6.2161444 8.83493 -389.38085 0 1302900 -389.38085 -389.38085 0.72631871 0.66547665 0.86436682 0.64911266 -389.38085 0 1303000 -389.38085 -389.38085 0.19445018 0.28501815 -0.087041997 0.38537438 -389.38085 0 1303100 -389.38085 -389.38085 0.17116099 -0.5161202 0.92413032 0.10547284 -389.38085 0 1303200 -389.38085 -389.38085 -0.0032676515 -0.0087625807 0.012331014 -0.013371388 -389.38085 0 1303300 -389.38085 -389.38085 -0.0075294485 -0.0041519452 -0.0004496263 -0.017986774 -389.38085 0 1303400 -389.38085 -389.38085 -0.00017882024 -0.00044825105 -0.00012556616 3.735648e-05 -389.38085 0 1303500 -389.38085 -389.38085 -3.1489453e-06 -9.6462575e-06 1.9363483e-06 -1.7369265e-06 -389.38085 0 1303600 -389.38085 -389.38085 -1.4586313e-07 -2.2285907e-07 -7.1273041e-08 -1.4345728e-07 -389.38085 0 1303644 -389.38085 -389.38085 -2.6285392e-09 -2.3999983e-09 -3.0268651e-09 -2.4587541e-09 -389.38085 0 Loop time of 0.823926 on 1 procs for 896 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 = -389.380810663 -389.380854453 -389.380854453 Force two-norm initial, final = 0.107123 6.08609e-12 Force max component initial, final = 0.0952052 3.64894e-12 Final line search alpha, max atom move = 1 3.64894e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72122 | 0.72122 | 0.72122 | 0.0 | 87.53 Neigh | 0.0068796 | 0.0068796 | 0.0068796 | 0.0 | 0.83 Comm | 0.022756 | 0.022756 | 0.022756 | 0.0 | 2.76 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.10 Other | | 0.07207 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1303644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303644 -389.35794 -389.35794 16.636104 -1.488857 42.030733 9.3664344 -389.35794 0 1303700 -389.35815 -389.35815 -0.1144223 0.63761267 -0.75463135 -0.22624822 -389.35815 0 1303800 -389.35815 -389.35815 0.35715917 0.30695113 0.28821298 0.4763134 -389.35815 0 1303900 -389.35815 -389.35815 0.042170722 0.05805249 0.0054703282 0.062989348 -389.35815 0 1304000 -389.35815 -389.35815 -0.0011171491 0.072955827 -0.055009455 -0.02129782 -389.35815 0 1304100 -389.35815 -389.35815 -1.9714411e-06 -3.4053891e-05 -4.9181903e-05 7.7321471e-05 -389.35815 0 1304199 -389.35815 -389.35815 -2.8062587e-07 -8.4711556e-07 2.7381821e-08 -2.2143874e-08 -389.35815 0 Loop time of 0.542854 on 1 procs for 555 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 = -389.357938595 -389.358152839 -389.358152839 Force two-norm initial, final = 0.0743172 7.72078e-09 Force max component initial, final = 0.0506724 1.74002e-09 Final line search alpha, max atom move = 1 1.74002e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47408 | 0.47408 | 0.47408 | 0.0 | 87.33 Neigh | 0.0047133 | 0.0047133 | 0.0047133 | 0.0 | 0.87 Comm | 0.015029 | 0.015029 | 0.015029 | 0.0 | 2.77 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.10 Other | | 0.04838 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 11 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304199 -389.31721 -389.31721 65.74418 31.435145 56.919159 108.87824 -389.31721 0 1304200 -389.31722 -389.31722 -42.196033 -62.689176 -47.064176 -16.834748 -389.31722 0 1304300 -389.318 -389.318 -0.50018968 -0.80716703 -0.26402775 -0.42937427 -389.318 0 1304400 -389.318 -389.318 1.0923441 0.86099857 1.0003077 1.4157261 -389.318 0 1304500 -389.318 -389.318 -0.032670788 -0.033967363 -0.034787538 -0.029257464 -389.318 0 1304600 -389.318 -389.318 -0.0050594448 -0.0056612387 -0.0046824073 -0.0048346883 -389.318 0 1304700 -389.318 -389.318 -2.029879e-06 -3.5463554e-06 5.1137242e-05 -5.3680523e-05 -389.318 0 1304749 -389.318 -389.318 7.6848309e-07 -2.5176518e-06 3.8567282e-06 9.663729e-07 -389.318 0 Loop time of 0.5545 on 1 procs for 550 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 = -389.317214959 -389.318003642 -389.318003642 Force two-norm initial, final = 0.178002 7.06666e-09 Force max component initial, final = 0.13127 4.65023e-09 Final line search alpha, max atom move = 1 4.65023e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4687 | 0.4687 | 0.4687 | 0.0 | 84.53 Neigh | 0.021629 | 0.021629 | 0.021629 | 0.0 | 3.90 Comm | 0.015964 | 0.015964 | 0.015964 | 0.0 | 2.88 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.10 Other | | 0.04752 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1304749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304749 -389.26208 -389.26208 118.89455 73.578653 70.52227 212.58273 -389.26208 0 1304800 -389.26383 -389.26383 -8.97702 -38.7119 22.070431 -10.28959 -389.26383 0 1304900 -389.26388 -389.26388 -0.36930088 -1.5343017 0.77770413 -0.35130503 -389.26388 0 1305000 -389.26389 -389.26389 -0.16611383 -0.66513587 0.54757879 -0.38078441 -389.26389 0 1305100 -389.26389 -389.26389 -0.22749223 -0.31585298 -0.164743 -0.20188071 -389.26389 0 1305200 -389.26389 -389.26389 0.00074942359 0.0034120902 -0.018534939 0.017371119 -389.26389 0 1305300 -389.26389 -389.26389 -0.0020966713 -0.0047875265 -0.00093797243 -0.00056451508 -389.26389 0 1305308 -389.26389 -389.26389 7.4186703e-06 8.5172751e-05 7.3333606e-06 -7.0250101e-05 -389.26389 0 Loop time of 0.585565 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262082954 -389.263885152 -389.263885152 Force two-norm initial, final = 0.311456 4.30952e-07 Force max component initial, final = 0.256338 1.02738e-07 Final line search alpha, max atom move = 1 1.02738e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49317 | 0.49317 | 0.49317 | 0.0 | 84.22 Neigh | 0.024199 | 0.024199 | 0.024199 | 0.0 | 4.13 Comm | 0.017134 | 0.017134 | 0.017134 | 0.0 | 2.93 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.09 Other | | 0.0504 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305308 -389.19838 -389.19838 171.44635 121.55008 80.39921 312.38976 -389.19838 0 1305400 -389.20155 -389.20155 -0.60521485 2.0511419 -0.45527147 -3.411515 -389.20155 0 1305500 -389.20158 -389.20158 -0.46309314 -0.41756016 -0.061462364 -0.91025688 -389.20158 0 1305600 -389.20158 -389.20158 -0.38464351 -0.072888499 -0.10466088 -0.97638115 -389.20158 0 1305700 -389.20158 -389.20158 0.64997668 0.73724365 0.70218706 0.51049932 -389.20158 0 1305800 -389.20158 -389.20158 -0.007051701 -0.024236331 -0.068114633 0.071195861 -389.20158 0 1305900 -389.20158 -389.20158 0.017456865 -0.012780693 0.0094768296 0.055674459 -389.20158 0 1306000 -389.20158 -389.20158 -0.00015829465 0.0003361385 0.0005904116 -0.0014014341 -389.20158 0 1306100 -389.20158 -389.20158 -1.2458734e-07 5.3461536e-08 3.4600481e-08 -4.6182404e-07 -389.20158 0 1306200 -389.20158 -389.20158 -6.7660579e-08 -1.8461186e-08 -6.2809557e-08 -1.21711e-07 -389.20158 0 1306203 -389.20158 -389.20158 8.4320941e-09 -1.2546841e-08 1.8978498e-08 1.8864625e-08 -389.20158 0 Loop time of 0.885984 on 1 procs for 895 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 = -389.198379138 -389.201576225 -389.201576225 Force two-norm initial, final = 0.444795 3.89983e-11 Force max component initial, final = 0.376784 2.28991e-11 Final line search alpha, max atom move = 1 2.28991e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76232 | 0.76232 | 0.76232 | 0.0 | 86.04 Neigh | 0.021237 | 0.021237 | 0.021237 | 0.0 | 2.40 Comm | 0.025176 | 0.025176 | 0.025176 | 0.0 | 2.84 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.10 Other | | 0.07622 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306203 -389.13365 -389.13365 219.09768 172.88719 84.718049 399.6878 -389.13365 0 1306300 -389.1383 -389.1383 0.12858841 2.7341109 -1.9705233 -0.3778224 -389.1383 0 1306400 -389.13843 -389.13843 -1.2062032 -1.1756504 -1.3787481 -1.0642109 -389.13843 0 1306500 -389.13843 -389.13843 0.038131748 0.13016942 0.20458223 -0.22035641 -389.13843 0 1306600 -389.13843 -389.13843 0.0041455489 0.014161699 0.0040545249 -0.0057795774 -389.13843 0 1306643 -389.13843 -389.13843 -0.032167908 -0.030395042 -0.027699169 -0.038409515 -389.13843 0 Loop time of 0.4713 on 1 procs for 440 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 = -389.133650684 -389.138433549 -389.138433549 Force two-norm initial, final = 0.564838 7.18595e-05 Force max component initial, final = 0.482264 4.63422e-05 Final line search alpha, max atom move = 1 4.63422e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37906 | 0.37906 | 0.37906 | 0.0 | 80.43 Neigh | 0.039108 | 0.039108 | 0.039108 | 0.0 | 8.30 Comm | 0.014827 | 0.014827 | 0.014827 | 0.0 | 3.15 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.09 Other | | 0.03782 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306643 -389.07584 -389.07584 257.79278 225.26589 82.80569 465.30676 -389.07584 0 1306700 -389.0818 -389.0818 -38.166042 -1.0094853 -25.289275 -88.199364 -389.0818 0 1306800 -389.08203 -389.08203 -1.0129188 -0.7842384 -1.253816 -1.000702 -389.08203 0 1306900 -389.08203 -389.08203 0.25755831 0.3080957 0.25999567 0.20458354 -389.08203 0 1307000 -389.08203 -389.08203 0.034965531 0.041817952 0.027182747 0.035895895 -389.08203 0 1307100 -389.08203 -389.08203 0.00040362458 0.00034705753 0.00047203991 0.00039177629 -389.08203 0 1307200 -389.08203 -389.08203 2.0912308e-07 3.5238917e-08 3.5896732e-07 2.3316301e-07 -389.08203 0 1307300 -389.08203 -389.08203 1.207068e-08 -1.8812969e-08 1.9093331e-08 3.5931679e-08 -389.08203 0 1307327 -389.08203 -389.08203 -3.3892258e-08 -2.2210453e-08 -4.9664768e-08 -2.9801555e-08 -389.08203 0 Loop time of 0.695957 on 1 procs for 684 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 = -389.075836967 -389.082032523 -389.082032523 Force two-norm initial, final = 0.660299 7.63402e-11 Force max component initial, final = 0.561736 6.0003e-11 Final line search alpha, max atom move = 1 6.0003e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5679 | 0.5679 | 0.5679 | 0.0 | 81.60 Neigh | 0.050557 | 0.050557 | 0.050557 | 0.0 | 7.26 Comm | 0.02091 | 0.02091 | 0.02091 | 0.0 | 3.00 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.09 Other | | 0.05578 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 111 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 : 1307327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307327 -389.10994 -389.10994 -197.05395 -68.750671 -159.7432 -362.66798 -389.10994 0 1307400 -389.11251 -389.11251 5.6016547 15.468262 5.5774148 -4.240713 -389.11251 0 1307500 -389.11259 -389.11259 -0.40725989 -0.2536108 -0.39962387 -0.568545 -389.11259 0 1307600 -389.11259 -389.11259 -0.46777253 -0.53075929 -0.20485614 -0.66770215 -389.11259 0 1307700 -389.11259 -389.11259 0.70168253 -0.37885817 1.5230727 0.96083304 -389.11259 0 1307800 -389.11259 -389.11259 0.051790619 0.04575907 0.062232926 0.04737986 -389.11259 0 1307900 -389.11259 -389.11259 2.0741508e-06 3.2851323e-06 1.3322487e-05 -1.0385167e-05 -389.11259 0 1308000 -389.11259 -389.11259 4.8000357e-09 -1.0580564e-07 1.405871e-07 -2.0381349e-08 -389.11259 0 1308069 -389.11259 -389.11259 1.5004765e-08 -4.4991755e-09 6.572338e-09 4.2941133e-08 -389.11259 0 Loop time of 0.763701 on 1 procs for 742 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 = -389.10993681 -389.112594047 -389.112594047 Force two-norm initial, final = 0.497674 5.3781e-11 Force max component initial, final = 0.438114 5.18779e-11 Final line search alpha, max atom move = 1 5.18779e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64147 | 0.64147 | 0.64147 | 0.0 | 84.00 Neigh | 0.033803 | 0.033803 | 0.033803 | 0.0 | 4.43 Comm | 0.021927 | 0.021927 | 0.021927 | 0.0 | 2.87 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.10 Other | | 0.06563 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308069 -389.05781 -389.05781 258.595 245.03829 62.901754 467.84495 -389.05781 0 1308100 -389.06302 -389.06302 17.146013 1.280952 -8.1011232 58.258211 -389.06302 0 1308200 -389.06368 -389.06368 4.8095952 24.461845 -6.7533391 -3.2797199 -389.06368 0 1308300 -389.0637 -389.0637 1.3210304 0.26780671 0.50539292 3.1898914 -389.0637 0 1308400 -389.0637 -389.0637 0.93094017 -0.72482249 1.4228081 2.0948349 -389.0637 0 1308500 -389.06371 -389.06371 -0.90362329 -0.10688782 -0.97342673 -1.6305553 -389.06371 0 1308600 -389.06371 -389.06371 -0.65030749 -0.6439473 -0.16436271 -1.1426125 -389.06371 0 1308700 -389.06371 -389.06371 -0.12548543 0.029813647 -0.41274725 0.0064773204 -389.06371 0 1308800 -389.06371 -389.06371 -0.05538563 0.19473179 -0.10172526 -0.25916343 -389.06371 0 1308900 -389.06371 -389.06371 2.8355763e-06 5.5977919e-06 -5.4679475e-05 5.7588412e-05 -389.06371 0 1308973 -389.06371 -389.06371 -3.4627397e-05 -3.5366012e-05 -3.3613114e-05 -3.4903066e-05 -389.06371 0 Loop time of 0.908438 on 1 procs for 904 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057814111 -389.063708577 -389.063708577 Force two-norm initial, final = 0.666523 7.31058e-08 Force max component initial, final = 0.564905 4.2727e-08 Final line search alpha, max atom move = 1 4.2727e-08 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76251 | 0.76251 | 0.76251 | 0.0 | 83.94 Neigh | 0.042243 | 0.042243 | 0.042243 | 0.0 | 4.65 Comm | 0.02649 | 0.02649 | 0.02649 | 0.0 | 2.92 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.10 Other | | 0.07612 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 95 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 : 1308973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308973 -389.02267 -389.02267 266.31327 272.8503 52.637253 473.45225 -389.02267 0 1309000 -389.02728 -389.02728 0.74571332 7.0623754 -5.8109753 0.98573983 -389.02728 0 1309100 -389.02847 -389.02847 -16.289234 14.323963 -24.833663 -38.358001 -389.02847 0 1309200 -389.02849 -389.02849 -1.9111779 -1.8829232 -3.3034929 -0.54711749 -389.02849 0 1309300 -389.02849 -389.02849 -1.8064436 -1.8798151 -3.3082126 -0.23130319 -389.02849 0 1309400 -389.02849 -389.02849 0.047361662 0.025394145 -0.0035861016 0.12027694 -389.02849 0 1309500 -389.02849 -389.02849 -0.00057278888 -0.00070642985 -0.0006570559 -0.0003548809 -389.02849 0 1309600 -389.02849 -389.02849 -4.3851485e-05 -3.2063227e-05 -3.5177864e-05 -6.4313366e-05 -389.02849 0 1309700 -389.02849 -389.02849 -1.1419787e-07 -2.1670303e-06 2.040747e-06 -2.1631029e-07 -389.02849 0 1309800 -389.02849 -389.02849 -6.9308902e-09 -5.8666329e-08 3.3807213e-08 4.0664454e-09 -389.02849 0 1309900 -389.02849 -389.02849 2.053294e-09 1.4929282e-09 7.3602242e-10 3.9309314e-09 -389.02849 0 1309961 -389.02849 -389.02849 6.8515406e-11 4.3484301e-10 -7.1174603e-10 4.8244924e-10 -389.02849 0 Loop time of 0.933712 on 1 procs for 988 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 = -389.022667978 -389.028493924 -389.028493924 Force two-norm initial, final = 0.683788 1.67266e-12 Force max component initial, final = 0.572059 8.60792e-13 Final line search alpha, max atom move = 1 8.60792e-13 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80467 | 0.80467 | 0.80467 | 0.0 | 86.18 Neigh | 0.021908 | 0.021908 | 0.021908 | 0.0 | 2.35 Comm | 0.026245 | 0.026245 | 0.026245 | 0.0 | 2.81 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.10 Other | | 0.07975 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1309961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309961 -389.00245 -389.00245 250.8996 274.72325 39.591266 438.38427 -389.00245 0 1310000 -389.00675 -389.00675 -54.838244 -69.503399 -10.620026 -84.391307 -389.00675 0 1310100 -389.00716 -389.00716 -7.6409156 -10.677273 3.6050919 -15.850565 -389.00716 0 1310200 -389.00718 -389.00718 -1.9717053 -0.45341658 -3.0787456 -2.3829537 -389.00718 0 1310300 -389.00718 -389.00718 -2.6761368 -0.36446684 -2.8476598 -4.8162839 -389.00718 0 1310400 -389.00719 -389.00719 -0.015466189 -0.016827168 0.26421892 -0.29379032 -389.00719 0 1310458 -389.00719 -389.00719 0.00065000605 -0.0011003919 0.0094490071 -0.006398597 -389.00719 0 Loop time of 0.526893 on 1 procs for 497 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 = -389.002448535 -389.007189342 -389.007189342 Force two-norm initial, final = 0.643232 2.05505e-05 Force max component initial, final = 0.530063 1.14354e-05 Final line search alpha, max atom move = 1 1.14354e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41873 | 0.41873 | 0.41873 | 0.0 | 79.47 Neigh | 0.049598 | 0.049598 | 0.049598 | 0.0 | 9.41 Comm | 0.01637 | 0.01637 | 0.01637 | 0.0 | 3.11 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.08 Other | | 0.04165 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 111 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310458 -388.99398 -388.99398 212.63838 246.57147 25.746455 365.59721 -388.99398 0 1310500 -388.99664 -388.99664 -36.74122 -2.4010402 -63.077413 -44.745205 -388.99664 0 1310600 -388.99704 -388.99704 -1.8848991 1.1044407 -8.2268535 1.4677156 -388.99704 0 1310700 -388.99704 -388.99704 -0.85447937 0.13153954 -1.1708081 -1.5241696 -388.99704 0 1310800 -388.99704 -388.99704 -0.81953503 -0.68768477 0.14559193 -1.9165122 -388.99704 0 1310900 -388.99704 -388.99704 -0.068289068 0.091598163 0.14145986 -0.43792523 -388.99704 0 1311000 -388.99704 -388.99704 0.0016884713 0.0022600096 -0.00071856185 0.0035239663 -388.99704 0 1311045 -388.99704 -388.99704 -0.00012261729 -0.00035586187 -0.00051085766 0.00049886767 -388.99704 0 Loop time of 0.617758 on 1 procs for 587 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 = -388.993982697 -388.997044876 -388.997044876 Force two-norm initial, final = 0.545588 9.92023e-07 Force max component initial, final = 0.442347 6.1857e-07 Final line search alpha, max atom move = 1 6.1857e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51303 | 0.51303 | 0.51303 | 0.0 | 83.05 Neigh | 0.032 | 0.032 | 0.032 | 0.0 | 5.18 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 2.95 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.10 Other | | 0.05377 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1311045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311045 -388.99255 -388.99255 156.96648 191.81057 12.576176 266.51269 -388.99255 0 1311100 -388.9939 -388.9939 7.5743716 10.070818 4.3473855 8.3049112 -388.9939 0 1311200 -388.99402 -388.99402 3.6527231 0.93168267 3.5705264 6.4559602 -388.99402 0 1311300 -388.99402 -388.99402 0.77252823 -1.1400428 1.4278579 2.0297696 -388.99402 0 1311400 -388.99402 -388.99402 -0.055269888 -0.034436279 -0.028466201 -0.10290718 -388.99402 0 1311500 -388.99403 -388.99403 -0.005201423 -0.013571381 -0.011715036 0.0096821488 -388.99403 0 1311600 -388.99403 -388.99403 0.011173796 0.010069305 0.011368837 0.012083247 -388.99403 0 1311700 -388.99403 -388.99403 2.5108592e-05 -7.6092149e-05 0.00010234849 4.9069437e-05 -388.99403 0 1311800 -388.99403 -388.99403 3.1178939e-05 3.1201185e-05 3.2480907e-05 2.9854723e-05 -388.99403 0 1311900 -388.99403 -388.99403 -2.2894152e-09 -5.4239801e-09 1.4825594e-12 -1.4457479e-09 -388.99403 0 1311930 -388.99403 -388.99403 -5.0510871e-11 -1.7051954e-09 1.6471163e-10 1.3889512e-09 -388.99403 0 Loop time of 0.867174 on 1 procs for 885 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 = -388.992550146 -388.994025303 -388.994025303 Force two-norm initial, final = 0.404545 4.87327e-12 Force max component initial, final = 0.322636 2.06474e-12 Final line search alpha, max atom move = 1 2.06474e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74006 | 0.74006 | 0.74006 | 0.0 | 85.34 Neigh | 0.028388 | 0.028388 | 0.028388 | 0.0 | 3.27 Comm | 0.024758 | 0.024758 | 0.024758 | 0.0 | 2.86 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.10 Other | | 0.07295 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 66 Dangerous builds = 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 : 1311930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311930 -388.99419 -388.99419 92.967413 120.21657 1.0423649 157.6433 -388.99419 0 1312000 -388.9946 -388.9946 -10.536018 -9.2024295 5.2604763 -27.666102 -388.9946 0 1312100 -388.99461 -388.99461 -0.022311453 -0.04022488 -0.013424992 -0.013284488 -388.99461 0 1312200 -388.99461 -388.99461 0.0023366459 -0.0045029008 0.0083821682 0.0031306703 -388.99461 0 1312300 -388.99461 -388.99461 -2.8713271e-05 2.6358929e-05 3.7125817e-05 -0.00014962456 -388.99461 0 1312400 -388.99461 -388.99461 -2.1227585e-06 -2.034457e-06 -2.2168314e-06 -2.116987e-06 -388.99461 0 1312500 -388.99461 -388.99461 6.7118196e-11 3.6155965e-09 -1.2636424e-09 -2.1505995e-09 -388.99461 0 1312515 -388.99461 -388.99461 -3.5939891e-09 -4.1072506e-09 -3.0695517e-09 -3.6051649e-09 -388.99461 0 Loop time of 0.578746 on 1 procs for 585 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 = -388.994185246 -388.994614224 -388.994614224 Force two-norm initial, final = 0.242962 8.91542e-12 Force max component initial, final = 0.190912 4.97459e-12 Final line search alpha, max atom move = 1 4.97459e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49787 | 0.49787 | 0.49787 | 0.0 | 86.03 Neigh | 0.013879 | 0.013879 | 0.013879 | 0.0 | 2.40 Comm | 0.017097 | 0.017097 | 0.017097 | 0.0 | 2.95 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.10 Other | | 0.04918 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1312515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312515 -388.99669 -388.99669 24.833695 38.68465 -9.349526 45.165962 -388.99669 0 1312600 -388.9967 -388.9967 1.1822574 1.3884821 1.2674105 0.89087961 -388.9967 0 1312700 -388.9967 -388.9967 0.77514244 1.0115083 0.68606582 0.62785323 -388.9967 0 1312800 -388.9967 -388.9967 0.70339259 1.0117981 0.65615805 0.4422216 -388.9967 0 1312900 -388.9967 -388.9967 0.0049536987 0.02472239 -0.027618031 0.017756737 -388.9967 0 1313000 -388.9967 -388.9967 0.0014279651 0.0026858607 0.009968671 -0.0083706364 -388.9967 0 1313100 -388.9967 -388.9967 -0.00023045116 -0.0001993531 -0.00025532081 -0.00023667957 -388.9967 0 1313200 -388.9967 -388.9967 1.8785206e-07 3.3011663e-06 -5.8736425e-06 3.1360324e-06 -388.9967 0 1313300 -388.9967 -388.9967 -7.7118457e-09 -1.1895447e-08 1.0718063e-08 -2.1958154e-08 -388.9967 0 1313303 -388.9967 -388.9967 -5.8954991e-09 4.6004851e-09 -7.2688709e-09 -1.5018112e-08 -388.9967 0 Loop time of 0.759787 on 1 procs for 788 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 = -388.996689066 -388.996702671 -388.996702671 Force two-norm initial, final = 0.0730817 3.95826e-11 Force max component initial, final = 0.0547092 1.81912e-11 Final line search alpha, max atom move = 1 1.81912e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66896 | 0.66896 | 0.66896 | 0.0 | 88.05 Neigh | 0.0032239 | 0.0032239 | 0.0032239 | 0.0 | 0.42 Comm | 0.020496 | 0.020496 | 0.020496 | 0.0 | 2.70 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.10 Other | | 0.06618 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313303 -388.99958 -388.99958 -44.334065 -46.280718 -18.835084 -67.886392 -388.99958 0 1313400 -388.99979 -388.99979 -0.4177695 -0.15651419 0.055871099 -1.1526654 -388.99979 0 1313500 -388.99979 -388.99979 -0.67743852 0.47801978 -0.61194388 -1.8983915 -388.99979 0 1313600 -388.99979 -388.99979 -0.57698234 -0.30995805 -0.90541057 -0.5155784 -388.99979 0 1313700 -388.99979 -388.99979 -0.059850824 0.0013692961 -0.13853134 -0.042390429 -388.99979 0 1313800 -388.99979 -388.99979 0.00038875577 -0.0069457043 0.011137793 -0.003025821 -388.99979 0 1313900 -388.99979 -388.99979 4.5237823e-05 4.1598138e-05 4.9152413e-05 4.4962916e-05 -388.99979 0 1314000 -388.99979 -388.99979 1.7284057e-07 3.1875054e-07 -1.6787001e-07 3.676412e-07 -388.99979 0 1314100 -388.99979 -388.99979 -2.8811059e-09 -1.9208099e-09 -3.8755064e-09 -2.8470016e-09 -388.99979 0 1314105 -388.99979 -388.99979 2.170283e-09 4.7561338e-09 1.0970909e-11 1.7437443e-09 -388.99979 0 Loop time of 0.808103 on 1 procs for 802 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 = -388.999577609 -388.999792408 -388.999792408 Force two-norm initial, final = 0.107597 9.49005e-12 Force max component initial, final = 0.0822339 5.76081e-12 Final line search alpha, max atom move = 1 5.76081e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69723 | 0.69723 | 0.69723 | 0.0 | 86.28 Neigh | 0.019589 | 0.019589 | 0.019589 | 0.0 | 2.42 Comm | 0.022405 | 0.022405 | 0.022405 | 0.0 | 2.77 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.10 Other | | 0.06792 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1314105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314105 -389.00404 -389.00404 -109.86307 -125.72964 -27.296189 -176.56339 -389.00404 0 1314200 -389.00502 -389.00502 1.7463961 -0.43190632 2.2560699 3.4150246 -389.00502 0 1314300 -389.00503 -389.00503 0.007454928 -0.017404887 0.024971464 0.014798208 -389.00503 0 1314400 -389.00503 -389.00503 0.0015701275 0.005540702 -0.019196808 0.018366489 -389.00503 0 1314500 -389.00503 -389.00503 -0.00025888824 -0.0036937305 0.022332536 -0.01941547 -389.00503 0 1314535 -389.00503 -389.00503 -0.04618758 -0.042660651 -0.037317283 -0.058584806 -389.00503 0 Loop time of 0.436018 on 1 procs for 430 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 = -389.004038105 -389.005025366 -389.005025366 Force two-norm initial, final = 0.273064 9.87687e-05 Force max component initial, final = 0.213854 7.0957e-05 Final line search alpha, max atom move = 1 7.0957e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36601 | 0.36601 | 0.36601 | 0.0 | 83.94 Neigh | 0.021146 | 0.021146 | 0.021146 | 0.0 | 4.85 Comm | 0.012595 | 0.012595 | 0.012595 | 0.0 | 2.89 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.08 Other | | 0.03585 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1314535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314535 -389.01278 -389.01278 -169.53991 -193.94894 -35.758175 -278.91263 -389.01278 0 1314600 -389.01495 -389.01495 -50.194801 -65.92763 -86.745604 2.0888315 -389.01495 0 1314700 -389.01504 -389.01504 1.1044938 1.104415 1.1323237 1.0767428 -389.01504 0 1314800 -389.01504 -389.01504 -0.72111104 -0.46956159 -0.98001114 -0.71376038 -389.01504 0 1314900 -389.01504 -389.01504 0.22758128 0.24339461 0.37828557 0.06106366 -389.01504 0 1315000 -389.01504 -389.01504 0.034474584 -0.046369052 0.19408906 -0.044296253 -389.01504 0 1315100 -389.01504 -389.01504 0.0047435554 0.0016929338 0.0059571178 0.0065806145 -389.01504 0 1315200 -389.01504 -389.01504 0.014735885 0.020328312 0.0080473667 0.015831976 -389.01504 0 1315300 -389.01504 -389.01504 8.551114e-05 -5.7435522e-05 0.00049858789 -0.00018461894 -389.01504 0 1315400 -389.01504 -389.01504 -6.5395655e-06 -7.0891609e-06 -6.7879503e-06 -5.7415853e-06 -389.01504 0 1315500 -389.01504 -389.01504 -7.781996e-09 1.2506741e-08 3.2415819e-08 -6.8268548e-08 -389.01504 0 1315600 -389.01504 -389.01504 7.0627724e-10 1.3044728e-09 -1.4418269e-10 9.5854159e-10 -389.01504 0 1315635 -389.01504 -389.01504 -2.0143858e-09 8.0982486e-10 -3.4815813e-09 -3.371401e-09 -389.01504 0 Loop time of 1.14618 on 1 procs for 1100 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 = -389.012782755 -389.015036694 -389.015036694 Force two-norm initial, final = 0.425485 9.99834e-12 Force max component initial, final = 0.337726 4.21341e-12 Final line search alpha, max atom move = 1 4.21341e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98005 | 0.98005 | 0.98005 | 0.0 | 85.51 Neigh | 0.03174 | 0.03174 | 0.03174 | 0.0 | 2.77 Comm | 0.03288 | 0.03288 | 0.03288 | 0.0 | 2.87 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.09 Other | | 0.1002 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 67 Dangerous builds = 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 : 1315635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315635 -389.02956 -389.02956 -221.32004 -246.13983 -45.172533 -372.64775 -389.02956 0 1315700 -389.03328 -389.03328 -11.163711 -9.0485355 -13.168834 -11.273764 -389.03328 0 1315800 -389.03337 -389.03337 -4.3295065 -6.3255862 -4.6212776 -2.0416557 -389.03337 0 1315900 -389.03338 -389.03338 -3.0740834 -5.338945 -3.3785491 -0.50475599 -389.03338 0 1316000 -389.03339 -389.03339 -0.52285567 -3.5832006 3.5566169 -1.5419833 -389.03339 0 1316100 -389.0334 -389.0334 0.43051657 -0.18852527 0.90988198 0.57019301 -389.0334 0 1316200 -389.0334 -389.0334 0.43785604 0.78806547 0.57000704 -0.044504402 -389.0334 0 1316300 -389.0334 -389.0334 0.3922102 0.50738783 0.35027646 0.31896631 -389.0334 0 1316400 -389.0334 -389.0334 0.1812739 0.2547921 0.2139013 0.075128283 -389.0334 0 1316500 -389.0334 -389.0334 -0.0012866815 -0.012146672 0.012676682 -0.0043900544 -389.0334 0 1316600 -389.0334 -389.0334 -7.8300074e-05 -0.0010286574 -0.00082567377 0.0016194309 -389.0334 0 1316700 -389.0334 -389.0334 -0.0011022057 -0.0010770909 -0.0011017838 -0.0011277423 -389.0334 0 1316800 -389.0334 -389.0334 4.041092e-08 -1.1364442e-07 1.7456754e-07 6.0309647e-08 -389.0334 0 1316888 -389.0334 -389.0334 -3.691169e-09 -4.3249444e-09 -3.5775963e-09 -3.1709664e-09 -389.0334 0 Loop time of 1.33272 on 1 procs for 1253 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029555753 -389.033396689 -389.033396689 Force two-norm initial, final = 0.55862 8.51133e-12 Force max component initial, final = 0.451036 5.23275e-12 Final line search alpha, max atom move = 1 5.23275e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.147 | 1.147 | 1.147 | 0.0 | 86.06 Neigh | 0.030347 | 0.030347 | 0.030347 | 0.0 | 2.28 Comm | 0.037261 | 0.037261 | 0.037261 | 0.0 | 2.80 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.10 Other | | 0.1166 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1316888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316888 -389.05817 -389.05817 -261.78034 -276.9044 -55.900694 -452.53594 -389.05817 0 1316900 -389.06183 -389.06183 19.56701 24.260309 47.557773 -13.117051 -389.06183 0 1317000 -389.0635 -389.0635 15.058008 18.684842 -11.438699 37.927881 -389.0635 0 1317100 -389.06354 -389.06354 -0.42916224 0.19892459 -1.2206788 -0.26573249 -389.06354 0 1317200 -389.06354 -389.06354 -0.66628733 -0.82083683 -0.9671669 -0.21085826 -389.06354 0 1317300 -389.06354 -389.06354 0.032324825 0.3650336 -0.057500552 -0.21055857 -389.06354 0 1317400 -389.06354 -389.06354 -0.032736384 -0.085418258 -0.0056344558 -0.0071564371 -389.06354 0 1317500 -389.06354 -389.06354 -3.4710729e-07 8.4781262e-06 3.2280488e-06 -1.2747497e-05 -389.06354 0 1317600 -389.06354 -389.06354 1.3364056e-06 1.3541676e-06 1.3391256e-06 1.3159238e-06 -389.06354 0 1317700 -389.06354 -389.06354 2.7326342e-09 3.7297254e-08 -1.0872193e-08 -1.8227158e-08 -389.06354 0 1317760 -389.06354 -389.06354 1.482567e-08 2.3144199e-08 7.9467961e-09 1.3386015e-08 -389.06354 0 Loop time of 1.00358 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 = -389.058168713 -389.063541304 -389.063541304 Force two-norm initial, final = 0.663836 3.71851e-11 Force max component initial, final = 0.547425 2.7984e-11 Final line search alpha, max atom move = 1 2.7984e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84216 | 0.84216 | 0.84216 | 0.0 | 83.91 Neigh | 0.044075 | 0.044075 | 0.044075 | 0.0 | 4.39 Comm | 0.028855 | 0.028855 | 0.028855 | 0.0 | 2.88 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.10 Other | | 0.08734 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1317760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317760 -389.10093 -389.10093 -285.70505 -281.43245 -66.400541 -509.28217 -389.10093 0 1317800 -389.10663 -389.10663 38.904009 30.738865 78.929018 7.0441451 -389.10663 0 1317900 -389.10723 -389.10723 7.808835 8.5441414 7.3607923 7.5215714 -389.10723 0 1318000 -389.10724 -389.10724 -3.0323964 -5.835617 -1.8060518 -1.4555203 -389.10724 0 1318100 -389.10724 -389.10724 -0.42710614 -0.58220013 -0.027078131 -0.67204017 -389.10724 0 1318200 -389.10724 -389.10724 -0.027662016 -0.024070889 -0.040980295 -0.017934864 -389.10724 0 1318300 -389.10724 -389.10724 -0.004662597 -0.0049760991 0.0028438436 -0.011855536 -389.10724 0 1318400 -389.10724 -389.10724 -0.0002287927 -8.444921e-06 -0.00051171721 -0.00016621597 -389.10724 0 1318500 -389.10724 -389.10724 -8.3600348e-08 -1.8542238e-05 -3.8794113e-06 2.2170848e-05 -389.10724 0 1318600 -389.10724 -389.10724 1.6557638e-08 1.4085161e-08 1.8892023e-08 1.6695731e-08 -389.10724 0 1318700 -389.10724 -389.10724 6.1269102e-09 6.856052e-09 5.6650065e-09 5.8596721e-09 -389.10724 0 1318779 -389.10724 -389.10724 -1.8284872e-09 6.1836518e-11 -1.6413479e-09 -3.9059501e-09 -389.10724 0 Loop time of 1.13996 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.10093249 -389.107239148 -389.107239148 Force two-norm initial, final = 0.728914 5.3904e-12 Force max component initial, final = 0.615669 4.72204e-12 Final line search alpha, max atom move = 1 4.72204e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96394 | 0.96394 | 0.96394 | 0.0 | 84.56 Neigh | 0.042948 | 0.042948 | 0.042948 | 0.0 | 3.77 Comm | 0.03255 | 0.03255 | 0.03255 | 0.0 | 2.86 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.10 Other | | 0.09919 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1318779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318779 -389.15693 -389.15693 -288.31321 -259.28111 -73.17731 -532.4812 -389.15693 0 1318800 -389.16189 -389.16189 -121.10113 -58.74606 -45.495117 -259.0622 -389.16189 0 1318900 -389.16315 -389.16315 -22.586336 -14.30447 -25.4389 -28.015639 -389.16315 0 1319000 -389.16319 -389.16319 -0.63834809 -0.5041205 -3.3154561 1.9045324 -389.16319 0 1319100 -389.16319 -389.16319 0.10143001 -0.23235132 0.51445299 0.022188341 -389.16319 0 1319200 -389.16319 -389.16319 2.8964082e-05 0.00052410295 0.0048585065 -0.0052957172 -389.16319 0 1319300 -389.16319 -389.16319 2.2987518e-06 3.1701801e-06 2.4309206e-06 1.2951546e-06 -389.16319 0 1319400 -389.16319 -389.16319 1.4600169e-09 -1.2135231e-09 1.1381081e-09 4.4554655e-09 -389.16319 0 1319500 -389.16319 -389.16319 -4.345432e-08 -4.459985e-08 -4.4465148e-08 -4.1297962e-08 -389.16319 0 1319541 -389.16319 -389.16319 9.8124066e-10 8.3973963e-10 1.0055384e-09 1.098444e-09 -389.16319 0 Loop time of 0.88103 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.156932986 -389.163192822 -389.163192822 Force two-norm initial, final = 0.742941 2.7379e-12 Force max component initial, final = 0.643271 1.32708e-12 Final line search alpha, max atom move = 1 1.32708e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72878 | 0.72878 | 0.72878 | 0.0 | 82.72 Neigh | 0.050378 | 0.050378 | 0.050378 | 0.0 | 5.72 Comm | 0.025958 | 0.025958 | 0.025958 | 0.0 | 2.95 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.09 Other | | 0.07495 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319541 -389.2215 -389.2215 -271.23892 -218.30077 -74.66709 -520.74888 -389.2215 0 1319600 -389.22648 -389.22648 -67.047154 -12.545 -120.18591 -68.410556 -389.22648 0 1319700 -389.22685 -389.22685 3.0960671 0.59039807 4.8787863 3.819017 -389.22685 0 1319800 -389.22685 -389.22685 -0.17738005 -0.050673021 -0.60402429 0.12255716 -389.22685 0 1319900 -389.22685 -389.22685 0.39218068 0.47992827 0.34567921 0.35093457 -389.22685 0 1320000 -389.22685 -389.22685 0.010536964 0.0074955919 0.014965335 0.0091499644 -389.22685 0 1320100 -389.22685 -389.22685 9.3886603e-05 8.840544e-05 0.0001018597 9.1394668e-05 -389.22685 0 1320200 -389.22685 -389.22685 1.0602059e-05 1.5953348e-05 9.6470879e-06 6.2057411e-06 -389.22685 0 1320300 -389.22685 -389.22685 1.6396899e-07 1.8254535e-07 2.159525e-08 2.8776638e-07 -389.22685 0 1320333 -389.22685 -389.22685 1.8753092e-09 9.9396817e-10 -3.2640329e-10 4.9583627e-09 -389.22685 0 Loop time of 0.879388 on 1 procs for 792 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 = -389.221501865 -389.226853386 -389.226853386 Force two-norm initial, final = 0.70894 1.93105e-11 Force max component initial, final = 0.628684 5.98674e-12 Final line search alpha, max atom move = 1 5.98674e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73757 | 0.73757 | 0.73757 | 0.0 | 83.87 Neigh | 0.040501 | 0.040501 | 0.040501 | 0.0 | 4.61 Comm | 0.025419 | 0.025419 | 0.025419 | 0.0 | 2.89 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.10 Other | | 0.07485 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1320333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320333 -389.28749 -389.28749 -239.39227 -169.53019 -70.230219 -478.41639 -389.28749 0 1320400 -389.29135 -389.29135 -2.3831855 -3.200149 -2.3880862 -1.5613213 -389.29135 0 1320500 -389.29148 -389.29148 -0.32847413 1.5405449 -1.738411 -0.78755633 -389.29148 0 1320600 -389.29148 -389.29148 -0.33681679 -0.47434555 -0.84543386 0.30932903 -389.29148 0 1320700 -389.29148 -389.29148 -0.57465636 -0.97288045 -1.0742466 0.32315802 -389.29148 0 1320800 -389.29148 -389.29148 0.00053443111 0.024994836 -0.010102395 -0.013289148 -389.29148 0 1320900 -389.29148 -389.29148 0.0022770833 0.0026965443 0.0017392027 0.0023955029 -389.29148 0 1321000 -389.29148 -389.29148 -8.2091542e-07 -5.8434776e-06 -3.3655912e-05 3.7036643e-05 -389.29148 0 1321100 -389.29148 -389.29148 2.015163e-08 4.3677129e-08 3.0395916e-08 -1.3618155e-08 -389.29148 0 1321167 -389.29148 -389.29148 -3.3091556e-09 -7.6029369e-09 -5.748238e-09 3.4237081e-09 -389.29148 0 Loop time of 0.953097 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287486579 -389.291479063 -389.291479063 Force two-norm initial, final = 0.636983 2.00549e-11 Force max component initial, final = 0.577244 9.16867e-12 Final line search alpha, max atom move = 1 9.16867e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79319 | 0.79319 | 0.79319 | 0.0 | 83.22 Neigh | 0.04821 | 0.04821 | 0.04821 | 0.0 | 5.06 Comm | 0.028064 | 0.028064 | 0.028064 | 0.0 | 2.94 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.10 Other | | 0.0825 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 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 : 1321167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321167 -389.34714 -389.34714 -197.86745 -121.21986 -59.959335 -412.42314 -389.34714 0 1321200 -389.34946 -389.34946 37.401299 39.897725 42.244137 30.062036 -389.34946 0 1321300 -389.34971 -389.34971 2.4752351 -0.88994985 4.1968722 4.118783 -389.34971 0 1321400 -389.34972 -389.34972 2.4010192 2.5920735 1.2230044 3.3879797 -389.34972 0 1321500 -389.34972 -389.34972 1.2160413 0.3894852 1.3311593 1.9274795 -389.34972 0 1321600 -389.34973 -389.34973 -0.025898564 0.16715594 -0.18546976 -0.059381871 -389.34973 0 1321700 -389.34973 -389.34973 -0.026801374 0.023931636 -0.026656737 -0.077679022 -389.34973 0 1321800 -389.34973 -389.34973 -2.213955e-05 -2.7350722e-05 -1.1851001e-05 -2.7216928e-05 -389.34973 0 1321900 -389.34973 -389.34973 1.7706433e-07 1.9724835e-06 -1.5341728e-06 9.2882347e-08 -389.34973 0 1322000 -389.34973 -389.34973 4.7477852e-08 3.9155248e-08 2.8564909e-08 7.47134e-08 -389.34973 0 1322049 -389.34973 -389.34973 1.6170112e-08 1.8524092e-08 1.7295727e-08 1.2690515e-08 -389.34973 0 Loop time of 0.997612 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.347141645 -389.34972746 -389.34972746 Force two-norm initial, final = 0.538058 3.43029e-11 Force max component initial, final = 0.497382 2.23299e-11 Final line search alpha, max atom move = 1 2.23299e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8313 | 0.8313 | 0.8313 | 0.0 | 83.33 Neigh | 0.050372 | 0.050372 | 0.050372 | 0.0 | 5.05 Comm | 0.029084 | 0.029084 | 0.029084 | 0.0 | 2.92 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.09 Other | | 0.08575 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1322049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322049 -389.39371 -389.39371 -152.54658 -81.587194 -45.276456 -330.7761 -389.39371 0 1322100 -389.39502 -389.39502 22.038546 27.850785 -2.8156665 41.08052 -389.39502 0 1322200 -389.39511 -389.39511 0.47749512 1.2974539 -0.13491324 0.26994475 -389.39511 0 1322300 -389.39511 -389.39511 1.2137726 1.015648 1.7084132 0.91725667 -389.39511 0 1322400 -389.39511 -389.39511 0.43432871 0.45028817 0.42952164 0.42317632 -389.39511 0 1322500 -389.39511 -389.39511 -0.0033461121 0.044270312 0.16057351 -0.21488216 -389.39511 0 1322600 -389.39511 -389.39511 0.00027717537 -0.0048940342 0.0045672889 0.0011582714 -389.39511 0 1322691 -389.39511 -389.39511 1.0399552e-06 -6.2145788e-06 9.0048965e-06 3.2954778e-07 -389.39511 0 Loop time of 0.701433 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393705215 -389.395110166 -389.395110166 Force two-norm initial, final = 0.423922 4.76527e-08 Force max component initial, final = 0.398769 1.08524e-08 Final line search alpha, max atom move = 1 1.08524e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58797 | 0.58797 | 0.58797 | 0.0 | 83.82 Neigh | 0.033027 | 0.033027 | 0.033027 | 0.0 | 4.71 Comm | 0.020165 | 0.020165 | 0.020165 | 0.0 | 2.87 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.09 Other | | 0.0595 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 1322691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322691 -389.42237 -389.42237 -106.70295 -53.827493 -28.296281 -237.98508 -389.42237 0 1322700 -389.42267 -389.42267 40.252634 23.09557 8.0716086 89.590724 -389.42267 0 1322800 -389.42293 -389.42293 1.3111745 5.4341666 -1.2953803 -0.20526296 -389.42293 0 1322900 -389.42293 -389.42293 -0.067172245 -0.059610672 -0.09316819 -0.048737873 -389.42293 0 1323000 -389.42293 -389.42293 0.022537094 0.016911663 0.020548725 0.030150894 -389.42293 0 1323100 -389.42293 -389.42293 -0.0079311405 -0.0067130376 -0.0086076284 -0.0084727556 -389.42293 0 1323184 -389.42293 -389.42293 -1.8438784e-07 -6.0286008e-07 1.345499e-06 -1.2958025e-06 -389.42293 0 Loop time of 0.563737 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42236529 -389.422934584 -389.422934584 Force two-norm initial, final = 0.30058 1.72394e-08 Force max component initial, final = 0.286827 4.66969e-09 Final line search alpha, max atom move = 1 4.66969e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47097 | 0.47097 | 0.47097 | 0.0 | 83.54 Neigh | 0.026127 | 0.026127 | 0.026127 | 0.0 | 4.63 Comm | 0.016609 | 0.016609 | 0.016609 | 0.0 | 2.95 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.09 Other | | 0.0494 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 1323184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323184 -389.43051 -389.43051 -58.979751 -30.555157 -11.271123 -135.11297 -389.43051 0 1323200 -389.43059 -389.43059 2.1578977 4.9859484 1.1726591 0.31508546 -389.43059 0 1323300 -389.43061 -389.43061 3.0221274 -0.66912165 6.4151432 3.3203607 -389.43061 0 1323400 -389.43062 -389.43062 1.5207293 1.956741 2.7458843 -0.1404373 -389.43062 0 1323500 -389.43062 -389.43062 1.1920702 -0.12484748 1.942109 1.7589492 -389.43062 0 1323600 -389.43062 -389.43062 -0.0054059856 -0.071487122 0.048769163 0.0065000019 -389.43062 0 1323700 -389.43062 -389.43062 -0.00015174264 -4.5734143e-05 -0.00039378781 -1.5705974e-05 -389.43062 0 1323800 -389.43062 -389.43062 2.7596682e-05 -7.745254e-05 4.5130802e-05 0.00011511178 -389.43062 0 1323900 -389.43062 -389.43062 -1.750531e-08 1.2034631e-06 -1.4706748e-06 2.1469577e-07 -389.43062 0 1323993 -389.43062 -389.43062 -2.5482266e-09 -4.6951176e-09 -3.9778822e-09 1.02832e-09 -389.43062 0 Loop time of 0.852851 on 1 procs for 809 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 = -389.430508568 -389.430624932 -389.430624932 Force two-norm initial, final = 0.168316 1.20744e-11 Force max component initial, final = 0.162813 5.65699e-12 Final line search alpha, max atom move = 1 5.65699e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7409 | 0.7409 | 0.7409 | 0.0 | 86.87 Neigh | 0.013319 | 0.013319 | 0.013319 | 0.0 | 1.56 Comm | 0.023341 | 0.023341 | 0.023341 | 0.0 | 2.74 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.10 Other | | 0.07426 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 1323993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323993 -389.41781 -389.41781 -9.8395534 -5.1067017 4.1178957 -28.529854 -389.41781 0 1324000 -389.41786 -389.41786 5.9306916 -6.4167897 11.152376 13.056488 -389.41786 0 1324100 -389.41786 -389.41786 0.0040376625 -0.0072092259 -0.0033710748 0.022693288 -389.41786 0 1324200 -389.41786 -389.41786 0.0013396604 0.014236222 -0.0060931869 -0.0041240543 -389.41786 0 1324300 -389.41786 -389.41786 0.00041511917 0.00086125149 -0.00048038138 0.0008644874 -389.41786 0 1324400 -389.41786 -389.41786 2.1293968e-05 -0.00021362089 0.00014508574 0.00013241705 -389.41786 0 1324500 -389.41786 -389.41786 -3.0627709e-07 -3.2196154e-07 -3.2960979e-07 -2.6725993e-07 -389.41786 0 1324593 -389.41786 -389.41786 3.8596217e-09 1.1442608e-08 -1.1320807e-09 1.268338e-09 -389.41786 0 Loop time of 0.627765 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417808003 -389.417864705 -389.417864705 Force two-norm initial, final = 0.0461473 1.45011e-11 Force max component initial, final = 0.0343757 1.37872e-11 Final line search alpha, max atom move = 1 1.37872e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54959 | 0.54959 | 0.54959 | 0.0 | 87.55 Neigh | 0.0046661 | 0.0046661 | 0.0046661 | 0.0 | 0.74 Comm | 0.016927 | 0.016927 | 0.016927 | 0.0 | 2.70 Output | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.11 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.09 Other | | 0.05532 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 1324593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324593 -389.38635 -389.38635 38.128883 22.744239 16.496056 75.146353 -389.38635 0 1324600 -389.38662 -389.38662 -4.0106567 4.428161 6.0721758 -22.532307 -389.38662 0 1324700 -389.3867 -389.3867 1.1598092 -0.34515187 2.4191074 1.405472 -389.3867 0 1324800 -389.3867 -389.3867 0.91561394 0.96895214 -0.21125957 1.9891492 -389.3867 0 1324900 -389.3867 -389.3867 0.57651076 0.18945441 0.35972433 1.1803535 -389.3867 0 1325000 -389.3867 -389.3867 0.1312179 0.12345163 0.10666023 0.16354185 -389.3867 0 1325100 -389.3867 -389.3867 0.00012146193 -0.0033316017 9.5565042e-05 0.0036004224 -389.3867 0 1325200 -389.3867 -389.3867 8.8184404e-05 6.9723046e-05 0.0001019889 9.284127e-05 -389.3867 0 1325300 -389.3867 -389.3867 -1.7962958e-09 2.9703013e-09 -3.3025058e-09 -5.0566828e-09 -389.3867 0 1325400 -389.3867 -389.3867 -5.834389e-10 -2.0069768e-09 2.8930109e-09 -2.6363509e-09 -389.3867 0 1325453 -389.3867 -389.3867 -1.5002142e-09 1.4931592e-10 2.9415276e-09 -7.5914861e-09 -389.3867 0 Loop time of 0.964896 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386353827 -389.38670333 -389.38670333 Force two-norm initial, final = 0.11546 1.08538e-11 Force max component initial, final = 0.0905433 9.14671e-12 Final line search alpha, max atom move = 1 9.14671e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83328 | 0.83328 | 0.83328 | 0.0 | 86.36 Neigh | 0.018494 | 0.018494 | 0.018494 | 0.0 | 1.92 Comm | 0.026512 | 0.026512 | 0.026512 | 0.0 | 2.75 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.10 Other | | 0.08549 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325453 -389.3403 -389.3403 85.827201 58.272783 25.976821 173.232 -389.3403 0 1325500 -389.34118 -389.34118 -8.0470675 -24.765139 0.74702692 -0.12309073 -389.34118 0 1325600 -389.34122 -389.34122 -0.7745073 -0.74673981 -0.12617231 -1.4506098 -389.34122 0 1325700 -389.34122 -389.34122 -0.57641781 -0.030520789 -0.51046451 -1.1882681 -389.34122 0 1325800 -389.34122 -389.34122 -0.14145752 -0.10849635 0.056812417 -0.37268863 -389.34122 0 1325900 -389.34122 -389.34122 0.0091047095 0.0081474069 0.0099536147 0.0092131068 -389.34122 0 1326000 -389.34122 -389.34122 -5.6679119e-08 7.1545292e-06 2.2373397e-07 -7.5483005e-06 -389.34122 0 1326100 -389.34122 -389.34122 3.7209881e-09 8.9213051e-08 3.6573864e-08 -1.1462395e-07 -389.34122 0 1326200 -389.34122 -389.34122 5.1388327e-09 2.8412127e-09 1.3927429e-10 1.2436011e-08 -389.34122 0 1326230 -389.34122 -389.34122 -8.5655435e-09 -6.8335643e-09 -1.6427041e-08 -2.4360254e-09 -389.34122 0 Loop time of 0.836978 on 1 procs for 777 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 = -389.340297592 -389.341219818 -389.341219818 Force two-norm initial, final = 0.24101 2.19963e-11 Force max component initial, final = 0.208742 1.97985e-11 Final line search alpha, max atom move = 1 1.97985e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71043 | 0.71043 | 0.71043 | 0.0 | 84.88 Neigh | 0.028788 | 0.028788 | 0.028788 | 0.0 | 3.44 Comm | 0.023944 | 0.023944 | 0.023944 | 0.0 | 2.86 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.10 Other | | 0.07282 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326230 -389.28523 -389.28523 131.40766 99.934307 32.376503 261.91218 -389.28523 0 1326300 -389.28685 -389.28685 6.5058024 -19.636096 30.876934 8.2765695 -389.28685 0 1326400 -389.2869 -389.2869 4.3098766 4.7281898 4.9506161 3.2508238 -389.2869 0 1326500 -389.2869 -389.2869 -0.23985889 -0.26545537 -0.14479162 -0.30932966 -389.2869 0 1326600 -389.2869 -389.2869 -0.56780062 -0.52123039 -0.65915435 -0.52301712 -389.2869 0 1326700 -389.2869 -389.2869 -0.0094206897 -0.03885279 0.026849742 -0.016259021 -389.2869 0 1326800 -389.2869 -389.2869 -0.012185815 0.0013763818 -0.03572967 -0.0022041562 -389.2869 0 1326900 -389.2869 -389.2869 -0.00020071168 0.00077197131 -0.0013424152 -3.1691178e-05 -389.2869 0 1327000 -389.2869 -389.2869 1.4968133e-05 1.689897e-05 1.3676239e-05 1.4329188e-05 -389.2869 0 1327043 -389.2869 -389.2869 -2.0955296e-09 2.0343893e-10 1.0738256e-08 -1.7228284e-08 -389.2869 0 Loop time of 0.84146 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285229506 -389.28690487 -389.28690487 Force two-norm initial, final = 0.359333 2.06466e-10 Force max component initial, final = 0.315654 4.84177e-11 Final line search alpha, max atom move = 1 4.84177e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71984 | 0.71984 | 0.71984 | 0.0 | 85.55 Neigh | 0.024054 | 0.024054 | 0.024054 | 0.0 | 2.86 Comm | 0.024049 | 0.024049 | 0.024049 | 0.0 | 2.86 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.09 Other | | 0.07259 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1327043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327043 -389.2275 -389.2275 170.4263 141.70517 35.05932 334.51441 -389.2275 0 1327100 -389.22983 -389.22983 -0.80000492 -1.867831 0.37243285 -0.90461666 -389.22983 0 1327200 -389.22995 -389.22995 -2.3642911 -1.0802103 -1.4838547 -4.5288083 -389.22995 0 1327300 -389.22995 -389.22995 -2.3543532 -1.2833663 -3.7719903 -2.0077031 -389.22995 0 1327400 -389.22995 -389.22995 0.20577146 1.5727619 4.9531464 -5.9085939 -389.22995 0 1327500 -389.22996 -389.22996 0.0025292292 0.026084144 -0.012813743 -0.0056827137 -389.22996 0 1327600 -389.22996 -389.22996 -2.2462678e-07 1.8469375e-05 -1.7099423e-05 -2.0438328e-06 -389.22996 0 1327700 -389.22996 -389.22996 -6.6662532e-07 1.5367305e-06 -1.7536968e-06 -1.7829096e-06 -389.22996 0 1327800 -389.22996 -389.22996 3.5130591e-07 4.2943889e-07 5.0185074e-07 1.2262811e-07 -389.22996 0 1327864 -389.22996 -389.22996 1.768849e-09 1.1909061e-09 -2.0767102e-09 6.192351e-09 -389.22996 0 Loop time of 0.913423 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.227500828 -389.229955014 -389.229955014 Force two-norm initial, final = 0.459046 9.46084e-12 Force max component initial, final = 0.403259 7.46414e-12 Final line search alpha, max atom move = 1 7.46414e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77761 | 0.77761 | 0.77761 | 0.0 | 85.13 Neigh | 0.027991 | 0.027991 | 0.027991 | 0.0 | 3.06 Comm | 0.025808 | 0.025808 | 0.025808 | 0.0 | 2.83 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.09 Other | | 0.08095 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 51 Dangerous builds = 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 : 1327864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327864 -389.1733 -389.1733 198.71959 177.51768 34.186128 384.45496 -389.1733 0 1327900 -389.17605 -389.17605 9.1728296 -20.698687 9.103728 39.113448 -389.17605 0 1328000 -389.17635 -389.17635 1.1930578 0.15968702 0.23768462 3.1818018 -389.17635 0 1328100 -389.17636 -389.17636 0.093617409 0.33715995 -0.11176852 0.055460797 -389.17636 0 1328200 -389.17636 -389.17636 0.0075102793 0.0091779826 0.0047236911 0.0086291641 -389.17636 0 1328300 -389.17636 -389.17636 0.011562599 0.010919639 0.012814892 0.010953265 -389.17636 0 1328400 -389.17636 -389.17636 -2.9626026e-05 -4.8433069e-05 -6.5608998e-05 2.5163989e-05 -389.17636 0 1328500 -389.17636 -389.17636 -4.6639768e-07 5.4763631e-06 -1.7562873e-06 -5.1192689e-06 -389.17636 0 1328600 -389.17636 -389.17636 1.8474792e-07 1.9185256e-07 1.1855994e-07 2.4383127e-07 -389.17636 0 1328700 -389.17636 -389.17636 1.3552257e-07 1.4897242e-07 9.2498385e-08 1.6509689e-07 -389.17636 0 1328717 -389.17636 -389.17636 -4.3173628e-08 -6.2595019e-08 -3.3707889e-08 -3.3217977e-08 -389.17636 0 Loop time of 0.947754 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.173302461 -389.176355927 -389.176355927 Force two-norm initial, final = 0.530077 9.91484e-11 Force max component initial, final = 0.463626 7.55107e-11 Final line search alpha, max atom move = 1 7.55107e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80978 | 0.80978 | 0.80978 | 0.0 | 85.44 Neigh | 0.025082 | 0.025082 | 0.025082 | 0.0 | 2.65 Comm | 0.026894 | 0.026894 | 0.026894 | 0.0 | 2.84 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.11 Other | | 0.0848 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1328717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328717 -389.12763 -389.12763 212.47152 200.95475 30.672347 405.78748 -389.12763 0 1328800 -389.13068 -389.13068 21.839251 28.591736 12.235417 24.6906 -389.13068 0 1328900 -389.13088 -389.13088 0.21298814 0.061507941 0.42785065 0.14960585 -389.13088 0 1329000 -389.13088 -389.13088 -0.19409428 -0.10489565 -0.37696636 -0.10042084 -389.13088 0 1329100 -389.13089 -389.13089 0.17188656 0.13863311 0.19691075 0.18011583 -389.13089 0 1329200 -389.13089 -389.13089 -0.0081149297 -0.0091549654 -0.0076616658 -0.0075281578 -389.13089 0 1329300 -389.13089 -389.13089 0.00041966454 0.00048887886 0.00045183748 0.0003182773 -389.13089 0 1329400 -389.13089 -389.13089 8.1395682e-06 4.9607139e-05 -1.2690602e-05 -1.2497833e-05 -389.13089 0 1329447 -389.13089 -389.13089 6.7372091e-08 2.6681758e-07 -3.1150881e-07 2.468075e-07 -389.13089 0 Loop time of 0.803459 on 1 procs for 730 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 = -389.127632467 -389.130885121 -389.130885121 Force two-norm initial, final = 0.562924 1.27011e-08 Force max component initial, final = 0.489565 3.53381e-09 Final line search alpha, max atom move = 1 3.53381e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66857 | 0.66857 | 0.66857 | 0.0 | 83.21 Neigh | 0.040273 | 0.040273 | 0.040273 | 0.0 | 5.01 Comm | 0.023848 | 0.023848 | 0.023848 | 0.0 | 2.97 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.10 Other | | 0.06984 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329447 -389.0934 -389.0934 208.57254 205.71893 25.775317 394.22339 -389.0934 0 1329500 -389.09604 -389.09604 -5.8572054 -20.447925 -35.49821 38.374519 -389.09604 0 1329600 -389.09631 -389.09631 0.018135801 0.3780712 -0.5591816 0.2355178 -389.09631 0 1329700 -389.09631 -389.09631 1.2980006 1.1911132 1.6284558 1.0744328 -389.09631 0 1329800 -389.09632 -389.09632 0.011976765 -0.055141256 0.023644571 0.06742698 -389.09632 0 1329900 -389.09632 -389.09632 -0.00015941823 0.013049708 -0.0086844819 -0.0048434805 -389.09632 0 1330000 -389.09632 -389.09632 -0.00011123603 -6.7585794e-05 -0.00026480749 -1.314823e-06 -389.09632 0 1330100 -389.09632 -389.09632 1.817922e-05 1.6610066e-05 2.007674e-05 1.7850854e-05 -389.09632 0 1330130 -389.09632 -389.09632 -1.5460939e-09 -7.7970784e-06 5.4204966e-06 2.3719435e-06 -389.09632 0 Loop time of 0.745705 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093403939 -389.096315092 -389.096315092 Force two-norm initial, final = 0.549798 1.18678e-08 Force max component initial, final = 0.475845 9.41446e-09 Final line search alpha, max atom move = 1 9.41446e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62888 | 0.62888 | 0.62888 | 0.0 | 84.33 Neigh | 0.030042 | 0.030042 | 0.030042 | 0.0 | 4.03 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 2.87 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.10 Other | | 0.06455 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330130 -389.07109 -389.07109 185.42829 187.03506 20.542937 348.70686 -389.07109 0 1330200 -389.07308 -389.07308 -15.266344 -11.995722 -13.650139 -20.153171 -389.07308 0 1330300 -389.07318 -389.07318 -0.89941941 -1.1576051 -2.2324076 0.69175438 -389.07318 0 1330400 -389.07318 -389.07318 -0.4665969 -0.35951137 -0.64852454 -0.39175479 -389.07318 0 1330500 -389.07318 -389.07318 0.00026991246 0.0041332968 -0.0021211481 -0.0012024113 -389.07318 0 1330600 -389.07318 -389.07318 0.00020436747 0.00024073369 0.000204894 0.00016747474 -389.07318 0 1330700 -389.07318 -389.07318 8.4315865e-08 1.9163635e-06 -1.0919999e-06 -5.7141601e-07 -389.07318 0 1330800 -389.07318 -389.07318 6.8760696e-08 5.7478809e-08 6.2683604e-08 8.6119676e-08 -389.07318 0 1330891 -389.07318 -389.07318 -1.3067503e-08 -2.3714164e-09 -3.7510508e-08 6.7941561e-10 -389.07318 0 Loop time of 0.876001 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.071086952 -389.073179315 -389.073179315 Force two-norm initial, final = 0.487024 4.95579e-11 Force max component initial, final = 0.421112 4.53296e-11 Final line search alpha, max atom move = 1 4.53296e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72937 | 0.72937 | 0.72937 | 0.0 | 83.26 Neigh | 0.045165 | 0.045165 | 0.045165 | 0.0 | 5.16 Comm | 0.025489 | 0.025489 | 0.025489 | 0.0 | 2.91 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.09 Other | | 0.07502 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 88 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 : 1330891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330891 -389.05921 -389.05921 144.51686 144.12398 15.564232 273.86238 -389.05921 0 1330900 -389.05975 -389.05975 22.047598 21.547633 49.702493 -5.1073308 -389.05975 0 1331000 -389.06031 -389.06031 2.7066149 3.3418423 3.3459959 1.4320067 -389.06031 0 1331100 -389.06032 -389.06032 -0.44807984 -1.1241154 -0.49106495 0.27094085 -389.06032 0 1331200 -389.06032 -389.06032 -0.18803047 -0.33085002 0.045410219 -0.27865161 -389.06032 0 1331300 -389.06032 -389.06032 0.21707894 0.36632281 0.35246478 -0.067550773 -389.06032 0 1331400 -389.06032 -389.06032 0.0081175718 0.010205359 0.017965547 -0.00381819 -389.06032 0 1331500 -389.06032 -389.06032 0.0026226566 0.005395182 0.0098988359 -0.0074260482 -389.06032 0 1331600 -389.06032 -389.06032 2.9401888e-05 -0.0011200919 -0.00068321435 0.0018915119 -389.06032 0 1331700 -389.06032 -389.06032 6.0637345e-05 9.3469978e-05 7.9875502e-05 8.5665549e-06 -389.06032 0 1331800 -389.06032 -389.06032 7.4533185e-08 5.9268638e-08 2.9104472e-08 1.3522645e-07 -389.06032 0 1331816 -389.06032 -389.06032 1.5648694e-08 3.3459224e-08 -1.0027222e-08 2.3514079e-08 -389.06032 0 Loop time of 1.01589 on 1 procs for 925 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 = -389.059213106 -389.060320789 -389.060320789 Force two-norm initial, final = 0.379209 5.1965e-11 Force max component initial, final = 0.330872 4.04329e-11 Final line search alpha, max atom move = 1 4.04329e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85805 | 0.85805 | 0.85805 | 0.0 | 84.46 Neigh | 0.038531 | 0.038531 | 0.038531 | 0.0 | 3.79 Comm | 0.029126 | 0.029126 | 0.029126 | 0.0 | 2.87 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.10 Other | | 0.08889 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331816 -389.0557 -389.0557 92.508957 83.408627 11.47408 182.64416 -389.0557 0 1331900 -389.05604 -389.05604 3.7344138 3.9226108 4.2413855 3.0392452 -389.05604 0 1332000 -389.05605 -389.05605 0.48396491 1.2691506 -0.22779926 0.41054342 -389.05605 0 1332100 -389.05605 -389.05605 0.23593935 0.2367477 0.23297118 0.23809917 -389.05605 0 1332200 -389.05605 -389.05605 0.0061504096 -0.063970268 0.080565337 0.0018561597 -389.05605 0 1332300 -389.05605 -389.05605 0.0003368935 -0.0015912509 0.0040706155 -0.001468684 -389.05605 0 1332400 -389.05605 -389.05605 8.6089083e-05 8.9636737e-05 0.00042590801 -0.0002572775 -389.05605 0 1332500 -389.05605 -389.05605 6.9216775e-07 4.4052139e-06 3.5154665e-06 -5.8441771e-06 -389.05605 0 1332600 -389.05605 -389.05605 1.0502342e-08 1.0961766e-08 4.3013541e-09 1.6243906e-08 -389.05605 0 1332613 -389.05605 -389.05605 -3.492489e-08 -1.870044e-08 -6.495381e-08 -2.112042e-08 -389.05605 0 Loop time of 0.885249 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055699647 -389.056049517 -389.056049517 Force two-norm initial, final = 0.244709 8.60064e-11 Force max component initial, final = 0.220738 7.8525e-11 Final line search alpha, max atom move = 1 7.8525e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75436 | 0.75436 | 0.75436 | 0.0 | 85.21 Neigh | 0.025756 | 0.025756 | 0.025756 | 0.0 | 2.91 Comm | 0.02553 | 0.02553 | 0.02553 | 0.0 | 2.88 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.09 Other | | 0.07862 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 54 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 : 1332613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332613 -389.05908 -389.05908 34.749888 12.512036 8.1237418 83.613888 -389.05908 0 1332700 -389.05912 -389.05912 -0.13615746 0.10203177 -0.40434268 -0.10616147 -389.05912 0 1332800 -389.05912 -389.05912 -0.16625711 -0.15378739 -0.18558634 -0.15939759 -389.05912 0 1332900 -389.05912 -389.05912 -0.00044348081 0.00096798645 0.0082968186 -0.010595248 -389.05912 0 1333000 -389.05912 -389.05912 6.0124057e-06 5.596141e-05 -5.372882e-05 1.5804627e-05 -389.05912 0 1333100 -389.05912 -389.05912 -4.0612888e-07 -3.7149532e-07 -3.8897521e-07 -4.5791612e-07 -389.05912 0 1333200 -389.05912 -389.05912 1.0431275e-08 1.0275479e-08 9.52652e-09 1.1491824e-08 -389.05912 0 1333300 -389.05912 -389.05912 -4.0671601e-10 6.9571845e-10 -1.55657e-09 -3.5929647e-10 -389.05912 0 1333314 -389.05912 -389.05912 2.1284238e-09 2.0157286e-09 2.5928952e-09 1.7766475e-09 -389.05912 0 Loop time of 0.724273 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059076608 -389.059115425 -389.059115425 Force two-norm initial, final = 0.103852 4.70079e-12 Force max component initial, final = 0.101073 3.13457e-12 Final line search alpha, max atom move = 1 3.13457e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6314 | 0.6314 | 0.6314 | 0.0 | 87.18 Neigh | 0.0073552 | 0.0073552 | 0.0073552 | 0.0 | 1.02 Comm | 0.020045 | 0.020045 | 0.020045 | 0.0 | 2.77 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.10 Other | | 0.06463 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 : 1333314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333314 -389.06891 -389.06891 -22.198021 -57.371597 6.8566185 -16.079084 -389.06891 0 1333400 -389.06913 -389.06913 -1.4555832 -2.1818818 -0.81812109 -1.3667466 -389.06913 0 1333500 -389.06913 -389.06913 -0.00011734062 -0.099857343 -0.012240292 0.11174561 -389.06913 0 1333600 -389.06913 -389.06913 -0.0018340888 -0.001909157 -0.0021127408 -0.0014803686 -389.06913 0 1333700 -389.06913 -389.06913 -1.1530458e-06 -0.00018661154 0.00019530332 -1.2150916e-05 -389.06913 0 1333800 -389.06913 -389.06913 9.6251279e-09 1.03848e-07 5.5336286e-08 -1.303089e-07 -389.06913 0 1333810 -389.06913 -389.06913 4.2191497e-08 5.2624912e-08 4.0381834e-08 3.3567746e-08 -389.06913 0 Loop time of 0.530887 on 1 procs for 496 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 = -389.068914898 -389.069133426 -389.069133426 Force two-norm initial, final = 0.0846906 9.60985e-11 Force max component initial, final = 0.069355 6.36169e-11 Final line search alpha, max atom move = 1 6.36169e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46129 | 0.46129 | 0.46129 | 0.0 | 86.89 Neigh | 0.0062129 | 0.0062129 | 0.0062129 | 0.0 | 1.17 Comm | 0.014785 | 0.014785 | 0.014785 | 0.0 | 2.78 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.10 Other | | 0.04792 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1333810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333810 -389.08573 -389.08573 -75.02584 -119.84532 6.4038491 -111.63606 -389.08573 0 1333900 -389.08652 -389.08652 14.222661 5.8905181 12.196439 24.581026 -389.08652 0 1334000 -389.08652 -389.08652 0.13505683 0.0039361553 0.22241871 0.17881561 -389.08652 0 1334100 -389.08652 -389.08652 0.3802416 0.0053771352 0.76896831 0.36637936 -389.08652 0 1334200 -389.08652 -389.08652 -0.0029353621 0.0019357718 0.0041942572 -0.014936115 -389.08652 0 1334300 -389.08652 -389.08652 -6.2314931e-05 -0.0039146438 -0.011439057 0.015166756 -389.08652 0 1334400 -389.08652 -389.08652 0.00014863695 0.00011408739 5.471637e-05 0.00027710707 -389.08652 0 1334500 -389.08652 -389.08652 1.2258118e-07 2.9373484e-07 1.3249795e-07 -5.8489248e-08 -389.08652 0 1334600 -389.08652 -389.08652 -1.2166877e-09 -7.736025e-08 3.6092866e-08 3.7617322e-08 -389.08652 0 1334663 -389.08652 -389.08652 -1.7835782e-09 -1.2501709e-09 -1.7291967e-09 -2.3713671e-09 -389.08652 0 Loop time of 0.96047 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.085732944 -389.086521613 -389.086521613 Force two-norm initial, final = 0.211124 7.30281e-12 Force max component initial, final = 0.144865 2.86634e-12 Final line search alpha, max atom move = 1 2.86634e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8266 | 0.8266 | 0.8266 | 0.0 | 86.06 Neigh | 0.018768 | 0.018768 | 0.018768 | 0.0 | 1.95 Comm | 0.026875 | 0.026875 | 0.026875 | 0.0 | 2.80 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.10 Other | | 0.0871 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1334663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334663 -389.11047 -389.11047 -120.55272 -169.19158 5.2540231 -197.72059 -389.11047 0 1334700 -389.11186 -389.11186 -20.591465 -28.258052 -13.202683 -20.313662 -389.11186 0 1334800 -389.11202 -389.11202 0.96131705 2.7312689 -1.3346262 1.4873085 -389.11202 0 1334900 -389.11202 -389.11202 -0.9196446 -1.2837901 -0.89679964 -0.57834401 -389.11202 0 1335000 -389.11202 -389.11202 -0.15999117 -0.12121992 0.13031478 -0.48906837 -389.11202 0 1335100 -389.11202 -389.11202 -0.083308974 -0.11613942 0.032112825 -0.16590032 -389.11202 0 1335200 -389.11202 -389.11202 -0.00096090763 -0.0013626786 -0.00089676336 -0.00062328097 -389.11202 0 1335250 -389.11202 -389.11202 1.2067342e-06 6.9106547e-05 3.0208193e-05 -9.5694538e-05 -389.11202 0 Loop time of 0.650296 on 1 procs for 587 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.110471999 -389.112022492 -389.112022492 Force two-norm initial, final = 0.329493 5.05035e-07 Force max component initial, final = 0.238949 1.15646e-07 Final line search alpha, max atom move = 1 1.15646e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54354 | 0.54354 | 0.54354 | 0.0 | 83.58 Neigh | 0.029382 | 0.029382 | 0.029382 | 0.0 | 4.52 Comm | 0.019299 | 0.019299 | 0.019299 | 0.0 | 2.97 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.10 Other | | 0.05733 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1335250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335250 -389.14374 -389.14374 -154.58106 -199.11234 2.5856164 -267.21645 -389.14374 0 1335300 -389.14581 -389.14581 -23.424203 -30.214205 -10.474661 -29.583742 -389.14581 0 1335400 -389.14597 -389.14597 -2.3038621 5.0448464 -3.9564423 -7.9999904 -389.14597 0 1335500 -389.14598 -389.14598 0.070174188 0.06226384 0.17364867 -0.025389945 -389.14598 0 1335600 -389.14598 -389.14598 -0.060756624 -0.0047362843 -0.089358381 -0.088175207 -389.14598 0 1335700 -389.14598 -389.14598 0.01219241 0.012572093 0.011268195 0.012736941 -389.14598 0 1335800 -389.14598 -389.14598 1.0552049e-05 1.0257312e-05 -8.1216093e-05 0.00010261493 -389.14598 0 1335900 -389.14598 -389.14598 3.8697776e-06 4.7518701e-06 3.6159968e-06 3.2414659e-06 -389.14598 0 1335978 -389.14598 -389.14598 -1.5883125e-07 -1.4401758e-06 7.4432812e-07 2.1935395e-07 -389.14598 0 Loop time of 0.808106 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143744634 -389.145984907 -389.145984907 Force two-norm initial, final = 0.419244 2.12188e-09 Force max component initial, final = 0.322838 1.73967e-09 Final line search alpha, max atom move = 1 1.73967e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66488 | 0.66488 | 0.66488 | 0.0 | 82.28 Neigh | 0.04916 | 0.04916 | 0.04916 | 0.0 | 6.08 Comm | 0.024104 | 0.024104 | 0.024104 | 0.0 | 2.98 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.11 Other | | 0.06895 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 94 Dangerous builds = 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 : 1335978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335978 -389.185 -389.185 -174.68741 -206.97086 -1.5337946 -315.55758 -389.185 0 1336000 -389.18726 -389.18726 24.082594 -7.0813761 102.7797 -23.450545 -389.18726 0 1336100 -389.18761 -389.18761 -2.8757846 0.68636036 -4.0153301 -5.2983842 -389.18761 0 1336200 -389.18763 -389.18763 -0.54633427 -0.75609062 -0.39952139 -0.4833908 -389.18763 0 1336300 -389.18763 -389.18763 -0.23755859 -0.2610955 -0.34213622 -0.10944405 -389.18763 0 1336400 -389.18763 -389.18763 -0.37443772 -0.35428287 -0.069980802 -0.69904948 -389.18763 0 1336500 -389.18763 -389.18763 -2.1280425e-05 0.00010412241 -0.0002872151 0.00011925141 -389.18763 0 1336561 -389.18763 -389.18763 -0.00027701707 0.00012211147 -0.00028031107 -0.00067285162 -389.18763 0 Loop time of 0.64741 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 = -389.184997183 -389.187627447 -389.187627447 Force two-norm initial, final = 0.473225 8.94226e-07 Force max component initial, final = 0.381103 8.12623e-07 Final line search alpha, max atom move = 1 8.12623e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54459 | 0.54459 | 0.54459 | 0.0 | 84.12 Neigh | 0.026335 | 0.026335 | 0.026335 | 0.0 | 4.07 Comm | 0.018927 | 0.018927 | 0.018927 | 0.0 | 2.92 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.10 Other | | 0.05677 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1336561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336561 -389.23195 -389.23195 -179.59859 -193.71418 -5.7764199 -339.30516 -389.23195 0 1336600 -389.23443 -389.23443 32.717208 14.967805 37.615183 45.568638 -389.23443 0 1336700 -389.23456 -389.23456 -0.55114048 -0.26963879 -0.46018512 -0.92359753 -389.23456 0 1336800 -389.23456 -389.23456 -0.73969044 0.30988819 -1.1185918 -1.4103677 -389.23456 0 1336900 -389.23456 -389.23456 0.044200714 0.27684924 -0.048727653 -0.095519446 -389.23456 0 1337000 -389.23456 -389.23456 0.01538918 0.011631769 0.021320395 0.013215378 -389.23456 0 1337100 -389.23456 -389.23456 0.043549193 0.015389006 0.084270486 0.030988086 -389.23456 0 1337200 -389.23456 -389.23456 0.0039690177 -0.024727649 0.029667566 0.0069671356 -389.23456 0 1337300 -389.23456 -389.23456 1.472116e-06 0.00063631409 -0.0001794832 -0.00045241454 -389.23456 0 1337400 -389.23456 -389.23456 -6.2122106e-08 -9.2426453e-08 9.2983351e-07 -1.0237734e-06 -389.23456 0 1337480 -389.23456 -389.23456 2.5686325e-09 7.3274591e-09 9.5741121e-09 -9.1956738e-09 -389.23456 0 Loop time of 0.981582 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.23195463 -389.234561458 -389.234561458 Force two-norm initial, final = 0.4888 1.90459e-11 Force max component initial, final = 0.409623 1.15518e-11 Final line search alpha, max atom move = 1 1.15518e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84574 | 0.84574 | 0.84574 | 0.0 | 86.16 Neigh | 0.018812 | 0.018812 | 0.018812 | 0.0 | 1.92 Comm | 0.027683 | 0.027683 | 0.027683 | 0.0 | 2.82 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.10 Other | | 0.08819 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1337480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337480 -389.28058 -389.28058 -169.25961 -163.87921 -7.7646935 -336.13492 -389.28058 0 1337500 -389.28242 -389.28242 3.2955733 -6.6694531 5.8309167 10.725256 -389.28242 0 1337600 -389.28275 -389.28275 12.942787 26.545105 6.0939595 6.189295 -389.28275 0 1337700 -389.28278 -389.28278 -0.83403288 0.65106407 -0.65443631 -2.4987264 -389.28278 0 1337800 -389.28278 -389.28278 2.8135274 3.3821425 3.1868622 1.8715774 -389.28278 0 1337900 -389.28278 -389.28278 0.1666591 0.52501001 -0.21631518 0.19128246 -389.28278 0 1338000 -389.28278 -389.28278 0.025307451 0.043085138 0.0062751883 0.026562027 -389.28278 0 1338100 -389.28278 -389.28278 0.015522976 0.0047803303 0.050863037 -0.0090744387 -389.28278 0 1338152 -389.28278 -389.28278 0.014564022 0.011182177 0.017562437 0.014947452 -389.28278 0 Loop time of 0.720447 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280575213 -389.282777516 -389.282777516 Force two-norm initial, final = 0.466673 4.10319e-05 Force max component initial, final = 0.405641 2.11836e-05 Final line search alpha, max atom move = 1 2.11836e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61269 | 0.61269 | 0.61269 | 0.0 | 85.04 Neigh | 0.02354 | 0.02354 | 0.02354 | 0.0 | 3.27 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 2.88 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.10 Other | | 0.06258 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1338152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338152 -389.32559 -389.32559 -147.00788 -125.87518 -6.6497212 -308.49875 -389.32559 0 1338200 -389.32702 -389.32702 5.6244216 1.8120681 19.866269 -4.8050722 -389.32702 0 1338300 -389.32712 -389.32712 6.3266202 0.47908836 1.5724006 16.928372 -389.32712 0 1338400 -389.32714 -389.32714 3.6435817 6.5896982 -1.075503 5.4165501 -389.32714 0 1338500 -389.32716 -389.32716 2.9903483 5.4533959 -1.6928144 5.2104634 -389.32716 0 1338600 -389.32717 -389.32717 0.071993818 -0.077314346 0.16716799 0.12612781 -389.32717 0 1338700 -389.32717 -389.32717 -0.0028540913 -0.0025640288 0.081991991 -0.087990236 -389.32717 0 1338800 -389.32717 -389.32717 -0.0056946244 -0.011371519 -0.10483251 0.099120154 -389.32717 0 1338890 -389.32717 -389.32717 6.0142131e-05 -0.0045457616 0.0049058683 -0.00017968024 -389.32717 0 Loop time of 0.828926 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325590146 -389.327168077 -389.327168077 Force two-norm initial, final = 0.414175 1.30285e-05 Force max component initial, final = 0.372163 5.91592e-06 Final line search alpha, max atom move = 1 5.91592e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66091 | 0.66091 | 0.66091 | 0.0 | 79.73 Neigh | 0.072495 | 0.072495 | 0.072495 | 0.0 | 8.75 Comm | 0.025937 | 0.025937 | 0.025937 | 0.0 | 3.13 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.09 Other | | 0.06869 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 158 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338890 -389.36143 -389.36143 -117.47253 -89.266757 -2.4376664 -260.71316 -389.36143 0 1338900 -389.36209 -389.36209 13.556063 6.8890806 -24.771219 58.550326 -389.36209 0 1339000 -389.36234 -389.36234 3.8103217 2.9333028 4.5152756 3.9823868 -389.36234 0 1339100 -389.36235 -389.36235 2.1503724 1.1945262 2.8966893 2.3599018 -389.36235 0 1339200 -389.36235 -389.36235 1.0060864 0.57698277 0.63483374 1.8064426 -389.36235 0 1339300 -389.36235 -389.36235 0.40387345 0.23733315 0.59345167 0.38083552 -389.36235 0 1339400 -389.36235 -389.36235 0.14636182 -0.13348751 0.44207045 0.13050251 -389.36235 0 1339500 -389.36235 -389.36235 -0.028082368 0.069209279 -0.12697328 -0.026483099 -389.36235 0 1339600 -389.36235 -389.36235 0.004459546 -0.074419636 0.0065512227 0.081247051 -389.36235 0 1339700 -389.36235 -389.36235 0.00016296766 0.0024796503 -0.0070891401 0.0050983928 -389.36235 0 1339730 -389.36235 -389.36235 0.00039683602 0.00034937508 0.0004140108 0.00042712217 -389.36235 0 Loop time of 0.900841 on 1 procs for 840 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 = -389.361427845 -389.362349766 -389.362349766 Force two-norm initial, final = 0.340306 8.62376e-07 Force max component initial, final = 0.314427 5.15174e-07 Final line search alpha, max atom move = 1 5.15174e-07 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77086 | 0.77086 | 0.77086 | 0.0 | 85.57 Neigh | 0.021948 | 0.021948 | 0.021948 | 0.0 | 2.44 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 2.88 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.10 Other | | 0.08101 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 1339730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339730 -389.38316 -389.38316 -83.331115 -57.906549 4.7643341 -196.85113 -389.38316 0 1339800 -389.38353 -389.38353 2.0897214 2.1702422 2.309127 1.789795 -389.38353 0 1339900 -389.38354 -389.38354 1.1136659 0.24631067 0.96516912 2.129518 -389.38354 0 1340000 -389.38355 -389.38355 1.1347143 1.5707147 -0.083605996 1.9170341 -389.38355 0 1340100 -389.38355 -389.38355 -0.0023650868 0.26433843 -0.02929384 -0.24213985 -389.38355 0 1340200 -389.38355 -389.38355 0.090270325 0.12483678 0.12477816 0.021196031 -389.38355 0 1340300 -389.38355 -389.38355 -0.0066553591 0.083508021 -0.048707466 -0.054766632 -389.38355 0 1340400 -389.38355 -389.38355 -0.002065322 -0.040172295 0.0082022743 0.025774055 -389.38355 0 1340500 -389.38355 -389.38355 -0.0081541337 -0.0082217787 -0.011214072 -0.0050265503 -389.38355 0 1340600 -389.38355 -389.38355 -3.2850984e-05 4.6149396e-05 -4.0098539e-07 -0.00014430136 -389.38355 0 1340700 -389.38355 -389.38355 -1.6869874e-08 -1.2544462e-07 2.5348066e-08 4.9486936e-08 -389.38355 0 1340800 -389.38355 -389.38355 4.6212015e-09 1.9159446e-08 -6.7896469e-09 1.4938049e-09 -389.38355 0 1340823 -389.38355 -389.38355 -8.193948e-09 -1.9563584e-08 3.9071411e-09 -8.9254008e-09 -389.38355 0 Loop time of 1.19006 on 1 procs for 1093 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383160143 -389.383546891 -389.383546891 Force two-norm initial, final = 0.250942 2.65873e-11 Force max component initial, final = 0.237356 2.35851e-11 Final line search alpha, max atom move = 1 2.35851e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0268 | 1.0268 | 1.0268 | 0.0 | 86.28 Neigh | 0.019826 | 0.019826 | 0.019826 | 0.0 | 1.67 Comm | 0.033241 | 0.033241 | 0.033241 | 0.0 | 2.79 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.11 Other | | 0.1087 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 1340823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340823 -389.38731 -389.38731 -45.889252 -32.784946 15.123092 -120.0059 -389.38731 0 1340900 -389.38739 -389.38739 3.2190642 6.3575485 0.64059026 2.6590538 -389.38739 0 1341000 -389.38739 -389.38739 0.96728279 -0.39659981 1.4374526 1.8609955 -389.38739 0 1341100 -389.38739 -389.38739 1.416552 -0.0022398481 1.7773375 2.4745584 -389.38739 0 1341200 -389.38739 -389.38739 -0.21196439 -0.39854675 0.023977604 -0.26132403 -389.38739 0 1341300 -389.38739 -389.38739 -0.0015156776 0.00083392841 -0.0078725764 0.002491615 -389.38739 0 1341400 -389.38739 -389.38739 1.4195522e-06 -6.7152626e-06 -1.443262e-05 2.540654e-05 -389.38739 0 1341500 -389.38739 -389.38739 -2.4569422e-08 -2.652075e-08 -1.9305231e-08 -2.7882284e-08 -389.38739 0 1341563 -389.38739 -389.38739 4.1270237e-09 4.2277084e-09 4.1935519e-09 3.9598107e-09 -389.38739 0 Loop time of 0.81991 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38730905 -389.38739329 -389.38739329 Force two-norm initial, final = 0.151691 1.02859e-11 Force max component initial, final = 0.144677 5.09645e-12 Final line search alpha, max atom move = 1 5.09645e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70638 | 0.70638 | 0.70638 | 0.0 | 86.15 Neigh | 0.013736 | 0.013736 | 0.013736 | 0.0 | 1.68 Comm | 0.023309 | 0.023309 | 0.023309 | 0.0 | 2.84 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.11 Other | | 0.07543 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1341563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341563 -389.37226 -389.37226 -3.5640857 -9.0254071 28.120823 -29.787673 -389.37226 0 1341600 -389.37235 -389.37235 -1.132184 -1.1620201 -1.2747713 -0.95976053 -389.37235 0 1341700 -389.37235 -389.37235 0.0064370473 -0.16050571 0.19907721 -0.019260356 -389.37235 0 1341800 -389.37235 -389.37235 0.012516503 0.0041239199 0.019016575 0.014409014 -389.37235 0 1341900 -389.37235 -389.37235 0.0025887104 0.00095188034 0.00058978151 0.0062244692 -389.37235 0 1342000 -389.37235 -389.37235 -0.00015366606 -0.00017466965 -0.00015712894 -0.00012919958 -389.37235 0 1342100 -389.37235 -389.37235 -8.7418346e-08 -8.2344083e-08 -8.8339131e-08 -9.1571824e-08 -389.37235 0 1342129 -389.37235 -389.37235 -1.1533143e-07 -1.0239138e-07 -2.1273829e-07 -3.0864612e-08 -389.37235 0 Loop time of 0.592578 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372258643 -389.372354299 -389.372354299 Force two-norm initial, final = 0.0629267 2.93131e-10 Force max component initial, final = 0.0359089 2.5644e-10 Final line search alpha, max atom move = 1 2.5644e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51828 | 0.51828 | 0.51828 | 0.0 | 87.46 Neigh | 0.002718 | 0.002718 | 0.002718 | 0.0 | 0.46 Comm | 0.016564 | 0.016564 | 0.016564 | 0.0 | 2.80 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.11 Other | | 0.05423 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342129 -389.33848 -389.33848 44.738087 22.114636 42.06036 70.039265 -389.33848 0 1342200 -389.33897 -389.33897 -0.71137803 -0.94271553 -0.53532586 -0.65609271 -389.33897 0 1342300 -389.33897 -389.33897 -0.045858114 0.10264373 -0.21296735 -0.027250729 -389.33897 0 1342400 -389.33897 -389.33897 -0.059535875 -0.17262604 0.063233148 -0.069214732 -389.33897 0 1342500 -389.33897 -389.33897 -0.031178636 -0.072871225 0.015513832 -0.036178513 -389.33897 0 1342600 -389.33897 -389.33897 -3.420137e-05 -0.00021868712 0.0035209334 -0.0034048504 -389.33897 0 1342700 -389.33897 -389.33897 -0.00026953622 0.0010620004 0.0063493803 -0.0082199893 -389.33897 0 1342757 -389.33897 -389.33897 0.00053543206 7.7638072e-05 -0.0035013893 0.0050300474 -389.33897 0 Loop time of 0.683002 on 1 procs for 628 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 = -389.338478115 -389.338968562 -389.338968562 Force two-norm initial, final = 0.126482 7.5244e-06 Force max component initial, final = 0.0844323 6.06375e-06 Final line search alpha, max atom move = 1 6.06375e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59065 | 0.59065 | 0.59065 | 0.0 | 86.48 Neigh | 0.010004 | 0.010004 | 0.010004 | 0.0 | 1.46 Comm | 0.019259 | 0.019259 | 0.019259 | 0.0 | 2.82 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.10 Other | | 0.06229 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1342757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342757 -389.28887 -389.28887 96.358027 60.950722 54.873055 173.2503 -389.28887 0 1342800 -389.29011 -389.29011 -34.09482 -22.405977 -41.124876 -38.753607 -389.29011 0 1342900 -389.29016 -389.29016 -0.055068335 0.061731071 -0.080257653 -0.14667842 -389.29016 0 1343000 -389.29016 -389.29016 0.014600279 -0.062985888 0.030407051 0.076379674 -389.29016 0 1343100 -389.29016 -389.29016 -0.023895336 -0.083423567 0.16800324 -0.15626568 -389.29016 0 1343200 -389.29016 -389.29016 -0.0015962177 -0.0066906799 0.0046709524 -0.0027689256 -389.29016 0 1343300 -389.29016 -389.29016 -0.00033594448 -0.00033875286 -0.00034702484 -0.00032205573 -389.29016 0 1343400 -389.29016 -389.29016 -3.3526829e-05 -4.5078619e-06 -5.9270427e-05 -3.6802198e-05 -389.29016 0 1343497 -389.29016 -389.29016 1.7512037e-06 3.1320741e-06 5.926031e-07 1.5289339e-06 -389.29016 0 Loop time of 0.778659 on 1 procs for 740 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 = -389.288866298 -389.290159091 -389.290159091 Force two-norm initial, final = 0.25622 4.88537e-09 Force max component initial, final = 0.208874 3.77708e-09 Final line search alpha, max atom move = 1 3.77708e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66387 | 0.66387 | 0.66387 | 0.0 | 85.26 Neigh | 0.022681 | 0.022681 | 0.022681 | 0.0 | 2.91 Comm | 0.02247 | 0.02247 | 0.02247 | 0.0 | 2.89 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.11 Other | | 0.06862 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 1343497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343497 -389.22867 -389.22867 147.01952 104.42706 64.302265 272.32924 -389.22867 0 1343500 -389.22895 -389.22895 407.57524 395.82489 383.56724 443.33359 -389.22895 0 1343600 -389.23111 -389.23111 4.1828918 6.0024711 3.33683 3.2093744 -389.23111 0 1343700 -389.23112 -389.23112 -0.45590284 -0.47346542 -0.51015086 -0.38409223 -389.23112 0 1343800 -389.23112 -389.23112 -0.28551066 -0.42232466 -0.25555391 -0.1786534 -389.23112 0 1343900 -389.23112 -389.23112 -0.027400663 -0.072461891 -0.012204052 0.002463954 -389.23112 0 1344000 -389.23112 -389.23112 -0.020964365 -0.00044525229 0.045508428 -0.10795627 -389.23112 0 1344100 -389.23112 -389.23112 7.467962e-05 -0.0016532911 0.0026198382 -0.00074250826 -389.23112 0 1344200 -389.23112 -389.23112 -0.00050142538 -0.00081115704 3.6920438e-05 -0.00073003952 -389.23112 0 1344300 -389.23112 -389.23112 5.0693749e-08 -1.8486071e-08 9.635107e-08 7.4216247e-08 -389.23112 0 1344379 -389.23112 -389.23112 -3.8464969e-08 -6.1629559e-09 -8.5907587e-08 -2.3324363e-08 -389.23112 0 Loop time of 0.944654 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228674839 -389.231124903 -389.231124903 Force two-norm initial, final = 0.387008 1.07848e-10 Force max component initial, final = 0.328392 1.03626e-10 Final line search alpha, max atom move = 1 1.03626e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79299 | 0.79299 | 0.79299 | 0.0 | 83.95 Neigh | 0.040066 | 0.040066 | 0.040066 | 0.0 | 4.24 Comm | 0.027691 | 0.027691 | 0.027691 | 0.0 | 2.93 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.10 Other | | 0.08282 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 78 Dangerous builds = 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 : 1344379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344379 -389.16489 -389.16489 193.74972 152.30493 68.993854 359.95039 -389.16489 0 1344400 -389.16801 -389.16801 -81.232126 -72.357591 -157.32788 -14.010904 -389.16801 0 1344500 -389.16867 -389.16867 4.038182 3.9672433 4.8879097 3.2593929 -389.16867 0 1344600 -389.1687 -389.1687 -0.095965663 -0.088809636 -0.095168299 -0.10391905 -389.1687 0 1344700 -389.1687 -389.1687 -0.13509362 -0.071665828 -0.10162402 -0.23199101 -389.1687 0 1344800 -389.1687 -389.1687 0.0018233844 -0.020105708 0.086831225 -0.061255364 -389.1687 0 1344900 -389.1687 -389.1687 -9.1629072e-06 -5.9819198e-06 -1.8464458e-05 -3.0423442e-06 -389.1687 0 1345000 -389.1687 -389.1687 -1.5540397e-06 -1.6730303e-06 -1.5830298e-06 -1.4060589e-06 -389.1687 0 1345100 -389.1687 -389.1687 -9.8609755e-09 -6.6452757e-08 1.8645908e-08 1.8223923e-08 -389.1687 0 1345176 -389.1687 -389.1687 -1.5272979e-08 -1.9116662e-08 -1.4821286e-09 -2.5220147e-08 -389.1687 0 Loop time of 0.898215 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.164890045 -389.168703818 -389.168703818 Force two-norm initial, final = 0.506344 3.9278e-11 Force max component initial, final = 0.434192 3.04198e-11 Final line search alpha, max atom move = 1 3.04198e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73551 | 0.73551 | 0.73551 | 0.0 | 81.89 Neigh | 0.057379 | 0.057379 | 0.057379 | 0.0 | 6.39 Comm | 0.026925 | 0.026925 | 0.026925 | 0.0 | 3.00 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.10 Other | | 0.0773 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 115 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345176 -389.10509 -389.10509 233.19652 202.68108 68.456295 428.4522 -389.10509 0 1345200 -389.10953 -389.10953 150.82044 101.63282 298.81473 52.013786 -389.10953 0 1345300 -389.1101 -389.1101 -25.417196 -80.821853 27.258272 -22.688007 -389.1101 0 1345400 -389.1102 -389.1102 0.046761024 0.21808423 -0.17198346 0.094182298 -389.1102 0 1345494 -389.1102 -389.1102 0.00044322762 0.023306717 0.0067832462 -0.028760281 -389.1102 0 Loop time of 0.358753 on 1 procs for 318 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 = -389.105093661 -389.110202783 -389.110202783 Force two-norm initial, final = 0.604645 4.64126e-05 Force max component initial, final = 0.517056 3.47053e-05 Final line search alpha, max atom move = 1 3.47053e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28422 | 0.28422 | 0.28422 | 0.0 | 79.23 Neigh | 0.033563 | 0.033563 | 0.033563 | 0.0 | 9.36 Comm | 0.011258 | 0.011258 | 0.011258 | 0.0 | 3.14 Output | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.02 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.08 Other | | 0.02935 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1345494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345494 -389.14382 -389.14382 -201.2964 -72.089019 -155.5673 -376.23287 -389.14382 0 1345500 -389.14523 -389.14523 -149.2085 -186.50671 -141.57999 -119.53881 -389.14523 0 1345600 -389.14655 -389.14655 -3.1851479 -6.8241962 -0.63278233 -2.0984653 -389.14655 0 1345700 -389.14656 -389.14656 -2.6867138 -3.958422 -1.452312 -2.6494073 -389.14656 0 1345800 -389.14656 -389.14656 -2.6953699 -1.9411018 -0.92372035 -5.2212875 -389.14656 0 1345900 -389.14657 -389.14657 -0.084953026 -2.155135 1.1922449 0.70803104 -389.14657 0 1346000 -389.14657 -389.14657 -0.010724095 -0.15093812 0.11878871 -2.2872701e-05 -389.14657 0 1346100 -389.14657 -389.14657 -0.0085248013 -0.010056759 -0.0081908581 -0.0073267867 -389.14657 0 1346200 -389.14657 -389.14657 0.0001586638 0.00015921886 0.00016094625 0.00015582629 -389.14657 0 1346300 -389.14657 -389.14657 -1.530028e-08 -1.2691213e-08 -1.465023e-08 -1.8559398e-08 -389.14657 0 1346381 -389.14657 -389.14657 -2.8747009e-09 -3.0679094e-11 -2.5427522e-09 -6.0506715e-09 -389.14657 0 Loop time of 0.966453 on 1 procs for 887 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 = -389.143817791 -389.146571788 -389.146571788 Force two-norm initial, final = 0.511896 9.26287e-12 Force max component initial, final = 0.454299 7.30679e-12 Final line search alpha, max atom move = 1 7.30679e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8213 | 0.8213 | 0.8213 | 0.0 | 84.98 Neigh | 0.03156 | 0.03156 | 0.03156 | 0.0 | 3.27 Comm | 0.027503 | 0.027503 | 0.027503 | 0.0 | 2.85 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.09 Other | | 0.08501 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1346381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346381 -389.0893 -389.0893 237.13768 221.60506 52.253444 437.55453 -389.0893 0 1346400 -389.09313 -389.09313 -156.87413 -54.784935 -265.69826 -150.13918 -389.09313 0 1346500 -389.09419 -389.09419 8.6585777 7.8635075 9.761531 8.3506946 -389.09419 0 1346600 -389.09421 -389.09421 -0.73280163 0.66869889 -0.99687358 -1.8702302 -389.09421 0 1346700 -389.09421 -389.09421 -0.644988 1.0955808 -1.8821112 -1.1484336 -389.09421 0 1346800 -389.09421 -389.09421 0.33654746 0.35831091 0.20839805 0.44293341 -389.09421 0 1346900 -389.09421 -389.09421 -0.14345732 -0.053287557 -0.011756343 -0.36532806 -389.09421 0 1347000 -389.09421 -389.09421 0.036892944 -0.045378411 0.10674166 0.049315582 -389.09421 0 1347100 -389.09421 -389.09421 0.093039659 -0.068458751 0.40135282 -0.053775097 -389.09421 0 1347200 -389.09421 -389.09421 0.0081365419 0.010029088 3.5722443e-05 0.014344815 -389.09421 0 1347300 -389.09421 -389.09421 4.9293492e-06 -2.9577468e-05 3.7086027e-05 7.2794889e-06 -389.09421 0 1347400 -389.09421 -389.09421 2.1036277e-06 2.4751287e-06 1.7377749e-06 2.0979796e-06 -389.09421 0 1347500 -389.09421 -389.09421 2.4466743e-07 3.2789358e-07 5.264168e-08 3.5346703e-07 -389.09421 0 1347524 -389.09421 -389.09421 -1.0771729e-08 -7.8832661e-09 -3.5524157e-09 -2.0879504e-08 -389.09421 0 Loop time of 1.25973 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.089302697 -389.09420968 -389.09420968 Force two-norm initial, final = 0.618274 3.10224e-11 Force max component initial, final = 0.5281 2.51981e-11 Final line search alpha, max atom move = 1 2.51981e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0703 | 1.0703 | 1.0703 | 0.0 | 84.96 Neigh | 0.039047 | 0.039047 | 0.039047 | 0.0 | 3.10 Comm | 0.036711 | 0.036711 | 0.036711 | 0.0 | 2.91 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.09 Other | | 0.1122 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1347524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347524 -389.04852 -389.04852 249.42784 251.07628 44.653228 452.55402 -389.04852 0 1347600 -389.05346 -389.05346 35.139216 40.657306 -15.612053 80.372394 -389.05346 0 1347700 -389.05359 -389.05359 -0.28567618 0.80387732 -1.3417136 -0.31919224 -389.05359 0 1347800 -389.05359 -389.05359 -0.072380727 -1.0800144 0.081034749 0.78183744 -389.05359 0 1347900 -389.0536 -389.0536 -0.84123065 -1.1634665 -2.8586684 1.498443 -389.0536 0 1348000 -389.0536 -389.0536 -0.00029949378 -0.0038823639 -0.0023029501 0.0052868327 -389.0536 0 1348100 -389.0536 -389.0536 -0.010455337 -0.0091644511 -0.012661942 -0.0095396185 -389.0536 0 1348111 -389.0536 -389.0536 0.003426886 0.0031306456 0.0051474598 0.0020025526 -389.0536 0 Loop time of 0.700316 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 = -389.048523672 -389.053595784 -389.053595784 Force two-norm initial, final = 0.64699 7.86072e-06 Force max component initial, final = 0.546527 6.22182e-06 Final line search alpha, max atom move = 1 6.22182e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56707 | 0.56707 | 0.56707 | 0.0 | 80.97 Neigh | 0.050041 | 0.050041 | 0.050041 | 0.0 | 7.15 Comm | 0.021487 | 0.021487 | 0.021487 | 0.0 | 3.07 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.10 Other | | 0.06091 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 104 Dangerous builds = 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 : 1348111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348111 -389.02186 -389.02186 240.47597 257.55821 34.539537 429.33015 -389.02186 0 1348200 -389.0261 -389.0261 0.4656055 -11.216364 11.957526 0.65565457 -389.0261 0 1348300 -389.02622 -389.02622 -0.27280704 -0.23221561 -0.46328146 -0.12292406 -389.02622 0 1348400 -389.02622 -389.02622 0.044487923 0.048638402 0.036180911 0.048644455 -389.02622 0 1348500 -389.02622 -389.02622 0.012038186 0.085364298 -0.17848607 0.12923633 -389.02622 0 1348600 -389.02622 -389.02622 9.5239785e-05 2.565938e-05 0.00031488365 -5.482367e-05 -389.02622 0 1348700 -389.02622 -389.02622 1.7441295e-06 8.991474e-06 -7.4608203e-07 -3.0130036e-06 -389.02622 0 1348783 -389.02622 -389.02622 -6.6064593e-07 -5.3286227e-07 -7.0655812e-07 -7.4251742e-07 -389.02622 0 Loop time of 0.734986 on 1 procs for 672 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 = -389.021858185 -389.026220276 -389.026220276 Force two-norm initial, final = 0.621953 1.39827e-09 Force max component initial, final = 0.518816 8.97228e-10 Final line search alpha, max atom move = 1 8.97228e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60447 | 0.60447 | 0.60447 | 0.0 | 82.24 Neigh | 0.046059 | 0.046059 | 0.046059 | 0.0 | 6.27 Comm | 0.021847 | 0.021847 | 0.021847 | 0.0 | 2.97 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.09 Other | | 0.06181 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348783 -389.00764 -389.00764 209.24831 235.79547 23.560607 368.38886 -389.00764 0 1348800 -389.00973 -389.00973 2.5944251 2.3702236 5.6213449 -0.20829316 -389.00973 0 1348900 -389.01061 -389.01061 0.56099607 0.46029934 0.20211547 1.0205734 -389.01061 0 1349000 -389.01063 -389.01063 1.0512249 -0.012806891 1.7758948 1.3905869 -389.01063 0 1349100 -389.01063 -389.01063 2.0441385 4.1120511 0.88606744 1.134297 -389.01063 0 1349200 -389.01064 -389.01064 -1.405204 -1.8936259 -0.58481644 -1.7371697 -389.01064 0 1349300 -389.01064 -389.01064 0.033601459 -0.010863774 0.02918544 0.082482711 -389.01064 0 1349400 -389.01064 -389.01064 0.077744569 0.050975206 0.076472172 0.10578633 -389.01064 0 1349500 -389.01064 -389.01064 0.00034475123 -0.019010776 0.042218002 -0.022172972 -389.01064 0 1349600 -389.01064 -389.01064 -6.8459222e-05 -0.00013633202 0.00029991583 -0.00036896147 -389.01064 0 1349700 -389.01064 -389.01064 2.0249277e-07 2.7254913e-06 -2.0851591e-06 -3.2853836e-08 -389.01064 0 1349800 -389.01064 -389.01064 1.1280286e-07 3.9273531e-07 -1.0043975e-08 -4.4282761e-08 -389.01064 0 1349888 -389.01064 -389.01064 1.2846595e-08 1.0540276e-08 1.3455163e-08 1.4544348e-08 -389.01064 0 Loop time of 1.20524 on 1 procs for 1105 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007642317 -389.010638162 -389.010638162 Force two-norm initial, final = 0.540688 2.95913e-11 Force max component initial, final = 0.445453 1.75862e-11 Final line search alpha, max atom move = 1 1.75862e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.032 | 1.032 | 1.032 | 0.0 | 85.63 Neigh | 0.030905 | 0.030905 | 0.030905 | 0.0 | 2.56 Comm | 0.034292 | 0.034292 | 0.034292 | 0.0 | 2.85 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.10 Other | | 0.1066 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1349888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349888 -389.00216 -389.00216 159.13791 186.6936 12.96241 277.75772 -389.00216 0 1349900 -389.00312 -389.00312 -49.688054 -39.073101 -37.887677 -72.103385 -389.00312 0 1350000 -389.00366 -389.00366 5.814627 5.0859512 9.8927077 2.465222 -389.00366 0 1350100 -389.00367 -389.00367 4.3546004 -0.4509486 3.5297789 9.9849709 -389.00367 0 1350200 -389.00368 -389.00368 2.5412771 4.9603993 1.9540245 0.7094074 -389.00368 0 1350300 -389.00369 -389.00369 -0.66786834 -0.84918852 -0.29802432 -0.85639219 -389.00369 0 1350400 -389.00369 -389.00369 -0.15938267 -0.27679314 -0.097563293 -0.10379156 -389.00369 0 1350500 -389.00369 -389.00369 -0.060367456 0.056365616 -0.29611181 0.058643825 -389.00369 0 1350600 -389.00369 -389.00369 -0.0067300695 -0.0059377861 -0.00027047231 -0.01398195 -389.00369 0 1350700 -389.00369 -389.00369 0.0003067311 0.00032228396 0.00035099114 0.00024691819 -389.00369 0 1350800 -389.00369 -389.00369 1.3505894e-07 -9.2917186e-07 -2.7670467e-06 4.1013954e-06 -389.00369 0 1350900 -389.00369 -389.00369 -1.4163699e-08 -2.2867965e-09 -2.0401899e-08 -1.9802402e-08 -389.00369 0 1351000 -389.00369 -389.00369 4.0648208e-09 -2.2643125e-09 2.1565482e-09 1.2302227e-08 -389.00369 0 1351021 -389.00369 -389.00369 -6.9212246e-10 1.0389018e-10 3.0659054e-09 -5.246163e-09 -389.00369 0 Loop time of 1.23751 on 1 procs for 1133 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 = -389.0021555 -389.003688305 -389.003688305 Force two-norm initial, final = 0.411927 7.80495e-12 Force max component initial, final = 0.336043 6.34687e-12 Final line search alpha, max atom move = 1 6.34687e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0646 | 1.0646 | 1.0646 | 0.0 | 86.03 Neigh | 0.026095 | 0.026095 | 0.026095 | 0.0 | 2.11 Comm | 0.034878 | 0.034878 | 0.034878 | 0.0 | 2.82 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.02 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.10 Other | | 0.1104 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1351021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351021 -389.00173 -389.00173 98.799262 118.99959 3.7861699 173.61203 -389.00173 0 1351100 -389.0022 -389.0022 1.844954 -5.4344691 11.641778 -0.67244738 -389.0022 0 1351200 -389.00221 -389.00221 -0.051112938 0.026545167 -0.099388336 -0.080495645 -389.00221 0 1351300 -389.00221 -389.00221 -0.067083396 -0.045526007 -0.067503922 -0.088220259 -389.00221 0 1351400 -389.00221 -389.00221 0.11005515 0.053872406 0.12852067 0.14777237 -389.00221 0 1351500 -389.00221 -389.00221 -1.639606e-05 -5.9489994e-05 -6.2883859e-05 7.3185673e-05 -389.00221 0 1351600 -389.00221 -389.00221 -2.659606e-06 -1.6994835e-06 -2.8572982e-06 -3.4220361e-06 -389.00221 0 1351700 -389.00221 -389.00221 7.5164221e-09 3.8748944e-08 -6.4895408e-08 4.869573e-08 -389.00221 0 1351796 -389.00221 -389.00221 1.2058889e-08 -2.0795156e-09 8.3250095e-09 2.9931173e-08 -389.00221 0 Loop time of 0.869515 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 = -389.001732504 -389.002214928 -389.002214928 Force two-norm initial, final = 0.257637 4.0329e-11 Force max component initial, final = 0.210125 3.62256e-11 Final line search alpha, max atom move = 1 3.62256e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74171 | 0.74171 | 0.74171 | 0.0 | 85.30 Neigh | 0.024768 | 0.024768 | 0.024768 | 0.0 | 2.85 Comm | 0.024491 | 0.024491 | 0.024491 | 0.0 | 2.82 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.10 Other | | 0.07755 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1351796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351796 -389.00415 -389.00415 33.138277 39.955338 -4.4396911 63.899183 -389.00415 0 1351800 -389.00416 -389.00416 -6.7276448 -29.65155 -9.5774423 19.046058 -389.00416 0 1351900 -389.00418 -389.00418 1.2904343 0.95012163 1.786302 1.1348793 -389.00418 0 1352000 -389.00418 -389.00418 0.18119606 0.11817768 0.2229551 0.20245539 -389.00418 0 1352100 -389.00418 -389.00418 0.14143349 0.082706197 0.069552766 0.27204151 -389.00418 0 1352172 -389.00418 -389.00418 -0.0054310489 -0.0036452239 -0.014575885 0.0019279622 -389.00418 0 Loop time of 0.402997 on 1 procs for 376 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 = -389.004151187 -389.004177691 -389.004177691 Force two-norm initial, final = 0.0916558 6.76443e-05 Force max component initial, final = 0.0773556 1.76472e-05 Final line search alpha, max atom move = 1 1.76472e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34917 | 0.34917 | 0.34917 | 0.0 | 86.64 Neigh | 0.0067008 | 0.0067008 | 0.0067008 | 0.0 | 1.66 Comm | 0.011168 | 0.011168 | 0.011168 | 0.0 | 2.77 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.10 Other | | 0.03547 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352172 -389.00882 -389.00882 -33.794614 -42.673962 -11.588517 -47.121363 -389.00882 0 1352200 -389.00899 -389.00899 -2.8296658 4.3033498 2.8455622 -15.637909 -389.00899 0 1352300 -389.00901 -389.00901 -1.1776159 -0.67567801 -1.2174689 -1.6397007 -389.00901 0 1352400 -389.00901 -389.00901 -0.067603286 -0.19296045 0.11037348 -0.12022289 -389.00901 0 1352500 -389.00901 -389.00901 -0.010317992 -0.020051315 0.0057692161 -0.016671879 -389.00901 0 1352600 -389.00901 -389.00901 0.0029054579 0.00123197 -0.0016297946 0.0091141982 -389.00901 0 1352700 -389.00901 -389.00901 5.9080679e-05 5.7045212e-05 5.704934e-05 6.3147485e-05 -389.00901 0 1352723 -389.00901 -389.00901 -0.00030196774 -0.00021895337 -0.0003633523 -0.00032359755 -389.00901 0 Loop time of 0.590526 on 1 procs for 551 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 = -389.008820884 -389.009008647 -389.009008647 Force two-norm initial, final = 0.0854172 6.46562e-07 Force max component initial, final = 0.057048 4.39841e-07 Final line search alpha, max atom move = 1 4.39841e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51217 | 0.51217 | 0.51217 | 0.0 | 86.73 Neigh | 0.0094807 | 0.0094807 | 0.0094807 | 0.0 | 1.61 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 2.73 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.10 Other | | 0.05202 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1352723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352723 -389.01673 -389.01673 -97.619337 -120.29225 -17.477565 -155.0882 -389.01673 0 1352800 -389.01763 -389.01763 -2.719126 -0.16870948 -6.3943878 -1.5942807 -389.01763 0 1352900 -389.01764 -389.01764 -2.0586883 -2.0831238 -3.3746222 -0.7183189 -389.01764 0 1353000 -389.01764 -389.01764 -2.1980995 -2.7999442 -3.1140875 -0.68026668 -389.01764 0 1353100 -389.01764 -389.01764 2.1742287 2.1996451 2.3181946 2.0048465 -389.01764 0 1353200 -389.01765 -389.01765 0.0078971059 0.02094758 0.030068384 -0.027324645 -389.01765 0 1353300 -389.01765 -389.01765 0.01991534 0.012874402 0.019616476 0.027255143 -389.01765 0 1353400 -389.01765 -389.01765 -0.026932975 -0.024802151 -0.029405128 -0.026591646 -389.01765 0 1353500 -389.01765 -389.01765 3.1978462e-05 0.0017637432 -0.0018381246 0.00017031674 -389.01765 0 1353600 -389.01765 -389.01765 1.2864851e-06 8.0715316e-07 2.0704063e-06 9.8189586e-07 -389.01765 0 1353700 -389.01765 -389.01765 2.9444161e-08 1.3822462e-08 5.0904476e-08 2.3605547e-08 -389.01765 0 1353719 -389.01765 -389.01765 -7.5363574e-09 -5.5146576e-09 -9.7202548e-09 -7.3741598e-09 -389.01765 0 Loop time of 1.06024 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016734956 -389.017645379 -389.017645379 Force two-norm initial, final = 0.247937 1.93934e-11 Force max component initial, final = 0.18774 1.17627e-11 Final line search alpha, max atom move = 1 1.17627e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92011 | 0.92011 | 0.92011 | 0.0 | 86.78 Neigh | 0.015315 | 0.015315 | 0.015315 | 0.0 | 1.44 Comm | 0.02942 | 0.02942 | 0.02942 | 0.0 | 2.77 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.10 Other | | 0.09415 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 : 1353719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353719 -389.03022 -389.03022 -154.71426 -185.73511 -23.360624 -255.04705 -389.03022 0 1353800 -389.03225 -389.03225 34.752262 32.530943 20.163338 51.562505 -389.03225 0 1353900 -389.03228 -389.03228 0.12610642 -0.62116694 1.2025064 -0.2030202 -389.03228 0 1354000 -389.03229 -389.03229 -0.73627723 0.20724495 -1.6010196 -0.81505707 -389.03229 0 1354100 -389.03229 -389.03229 -0.0065416641 -0.00638167 -0.00011459247 -0.01312873 -389.03229 0 1354200 -389.03229 -389.03229 0.00015293298 -0.00057098926 0.00076064081 0.0002691474 -389.03229 0 1354300 -389.03229 -389.03229 3.6531248e-07 2.9287719e-07 5.7262111e-07 2.3043913e-07 -389.03229 0 1354400 -389.03229 -389.03229 1.9728773e-07 2.1056111e-07 2.1739861e-07 1.6390348e-07 -389.03229 0 1354500 -389.03229 -389.03229 -3.9711227e-09 -4.2244582e-09 -1.7655578e-09 -5.9233521e-09 -389.03229 0 1354567 -389.03229 -389.03229 1.0902011e-08 1.1248285e-08 -2.1406523e-09 2.35984e-08 -389.03229 0 Loop time of 0.912037 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030223505 -389.032285355 -389.032285355 Force two-norm initial, final = 0.39549 3.19152e-11 Force max component initial, final = 0.308664 2.85588e-11 Final line search alpha, max atom move = 1 2.85588e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77362 | 0.77362 | 0.77362 | 0.0 | 84.82 Neigh | 0.03043 | 0.03043 | 0.03043 | 0.0 | 3.34 Comm | 0.026349 | 0.026349 | 0.026349 | 0.0 | 2.89 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.10 Other | | 0.08056 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1354567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354567 -389.05231 -389.05231 -202.55272 -233.75005 -30.297471 -343.61064 -389.05231 0 1354600 -389.05545 -389.05545 -10.269812 -90.50743 -4.6643947 64.36239 -389.05545 0 1354700 -389.0557 -389.0557 -1.0315067 -0.67433503 -2.4265897 0.0064046176 -389.0557 0 1354800 -389.05571 -389.05571 0.24332127 0.19339923 0.19724391 0.33932068 -389.05571 0 1354900 -389.05571 -389.05571 -0.26907255 -0.39814966 -0.087317428 -0.32175057 -389.05571 0 1355000 -389.05571 -389.05571 0.22096553 0.25634148 0.22688866 0.17966644 -389.05571 0 1355100 -389.05571 -389.05571 0.15025144 0.1621435 0.19109826 0.097512574 -389.05571 0 1355200 -389.05571 -389.05571 0.039426913 0.048545118 0.04908736 0.020648262 -389.05571 0 1355300 -389.05571 -389.05571 5.8371223e-05 -0.0013549987 0.001318103 0.00021200934 -389.05571 0 1355400 -389.05571 -389.05571 0.0001031263 9.9522098e-05 0.00012042905 8.9427745e-05 -389.05571 0 1355500 -389.05571 -389.05571 9.3844478e-08 8.7830384e-08 1.3822659e-07 5.5476457e-08 -389.05571 0 1355543 -389.05571 -389.05571 -7.8696695e-09 -6.3775365e-10 -1.0226811e-08 -1.2744444e-08 -389.05571 0 Loop time of 1.08337 on 1 procs for 976 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 = -389.052305929 -389.05570911 -389.05570911 Force two-norm initial, final = 0.519853 2.17245e-11 Force max component initial, final = 0.415682 1.54174e-11 Final line search alpha, max atom move = 1 1.54174e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92085 | 0.92085 | 0.92085 | 0.0 | 85.00 Neigh | 0.0359 | 0.0359 | 0.0359 | 0.0 | 3.31 Comm | 0.030568 | 0.030568 | 0.030568 | 0.0 | 2.82 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.03 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.10 Other | | 0.09472 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1355543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355543 -389.08562 -389.08562 -237.81127 -259.39815 -38.555627 -415.48004 -389.08562 0 1355600 -389.08994 -389.08994 -0.45299251 -16.494515 -6.8973081 22.032846 -389.08994 0 1355700 -389.09017 -389.09017 -4.7717015 -3.2115547 -5.3428245 -5.7607254 -389.09017 0 1355800 -389.09018 -389.09018 -0.19349362 0.10079588 -0.30358782 -0.37768891 -389.09018 0 1355900 -389.09018 -389.09018 -0.14251065 -2.3807833 0.012313662 1.9409377 -389.09018 0 1356000 -389.09018 -389.09018 -0.088389528 -0.33949758 0.088216294 -0.013887293 -389.09018 0 1356100 -389.09018 -389.09018 -0.053897257 -0.067303481 -0.054132027 -0.040256264 -389.09018 0 1356200 -389.09018 -389.09018 -0.0098829824 0.015053894 -0.026884914 -0.017817928 -389.09018 0 1356300 -389.09018 -389.09018 -0.00014147001 -0.00023845382 -0.00011543493 -7.0521283e-05 -389.09018 0 1356400 -389.09018 -389.09018 -6.4050679e-07 -9.0569851e-07 -4.3766317e-07 -5.781587e-07 -389.09018 0 1356500 -389.09018 -389.09018 -5.3654358e-09 -6.8195403e-08 9.2657193e-08 -4.0558098e-08 -389.09018 0 1356585 -389.09018 -389.09018 1.8427806e-08 1.6436769e-08 2.2354393e-08 1.6492255e-08 -389.09018 0 Loop time of 1.16203 on 1 procs for 1042 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 = -389.085618148 -389.090184564 -389.090184564 Force two-norm initial, final = 0.612546 3.91383e-11 Force max component initial, final = 0.50237 2.70084e-11 Final line search alpha, max atom move = 1 2.70084e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9885 | 0.9885 | 0.9885 | 0.0 | 85.07 Neigh | 0.037519 | 0.037519 | 0.037519 | 0.0 | 3.23 Comm | 0.032837 | 0.032837 | 0.032837 | 0.0 | 2.83 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.09 Other | | 0.1019 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1356585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356585 -389.13105 -389.13105 -256.5486 -259.50641 -46.888244 -463.25115 -389.13105 0 1356600 -389.13504 -389.13504 -14.517587 -88.776961 163.66711 -118.44291 -389.13504 0 1356700 -389.13618 -389.13618 -1.0151649 -0.59131009 3.6542191 -6.1084036 -389.13618 0 1356800 -389.1362 -389.1362 -0.975266 -1.0978918 -0.83639814 -0.9915081 -389.1362 0 1356900 -389.1362 -389.1362 -0.078957261 0.23213405 -0.29110616 -0.17789967 -389.1362 0 1357000 -389.1362 -389.1362 0.0020565679 0.00066560555 -0.0010520773 0.0065561755 -389.1362 0 1357100 -389.1362 -389.1362 -0.0018085865 -0.0019076358 0.00059899263 -0.0041171163 -389.1362 0 1357103 -389.1362 -389.1362 -0.001001122 0.003395586 -0.0029005905 -0.0034983615 -389.1362 0 Loop time of 0.576633 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.131050978 -389.136200517 -389.136200517 Force two-norm initial, final = 0.664381 6.92098e-06 Force max component initial, final = 0.559806 4.22767e-06 Final line search alpha, max atom move = 1 4.22767e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46867 | 0.46867 | 0.46867 | 0.0 | 81.28 Neigh | 0.042091 | 0.042091 | 0.042091 | 0.0 | 7.30 Comm | 0.017578 | 0.017578 | 0.017578 | 0.0 | 3.05 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.09 Other | | 0.04765 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 83 Dangerous builds = 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 : 1357103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357103 -389.18661 -389.18661 -255.55252 -235.24394 -52.184274 -479.22935 -389.18661 0 1357200 -389.19147 -389.19147 -12.846282 3.029221 -31.367176 -10.200892 -389.19147 0 1357300 -389.19155 -389.19155 -1.9112924 -1.1632021 -2.1041778 -2.4664972 -389.19155 0 1357400 -389.19155 -389.19155 -0.22520445 -0.062809295 -0.33914485 -0.27365921 -389.19155 0 1357500 -389.19155 -389.19155 0.0053842254 -0.0054342046 -0.0091914868 0.030778368 -389.19155 0 1357600 -389.19155 -389.19155 0.018870724 0.070524867 0.0061982979 -0.020110993 -389.19155 0 1357700 -389.19155 -389.19155 0.044047422 0.01701618 0.050449037 0.064677047 -389.19155 0 1357800 -389.19155 -389.19155 -0.0005278687 -0.00088471184 0.0013919946 -0.0020908889 -389.19155 0 1357900 -389.19155 -389.19155 -1.6704685e-06 -2.5212831e-06 -7.383603e-08 -2.4162863e-06 -389.19155 0 1358000 -389.19155 -389.19155 4.5667092e-09 1.89337e-09 7.3322186e-09 4.4745389e-09 -389.19155 0 1358079 -389.19155 -389.19155 -1.0930051e-10 -1.4249115e-09 3.3440338e-09 -2.2470239e-09 -389.19155 0 Loop time of 1.08011 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186609971 -389.191552952 -389.191552952 Force two-norm initial, final = 0.668393 7.34028e-12 Force max component initial, final = 0.578767 4.03567e-12 Final line search alpha, max atom move = 1 4.03567e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91683 | 0.91683 | 0.91683 | 0.0 | 84.88 Neigh | 0.036905 | 0.036905 | 0.036905 | 0.0 | 3.42 Comm | 0.030601 | 0.030601 | 0.030601 | 0.0 | 2.83 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.10 Other | | 0.09457 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358079 -389.24735 -389.24735 -237.14022 -194.78872 -53.094433 -463.5375 -389.24735 0 1358100 -389.25085 -389.25085 -9.3413659 1.9506 -31.01833 1.043632 -389.25085 0 1358200 -389.25144 -389.25144 -1.001353 -2.0335699 -3.8497057 2.8792165 -389.25144 0 1358300 -389.25145 -389.25145 -1.5718995 -1.1457615 -0.99867499 -2.571262 -389.25145 0 1358400 -389.25145 -389.25145 0.00019936543 0.0031687512 -0.013946854 0.011376199 -389.25145 0 1358498 -389.25145 -389.25145 6.3340139e-07 -6.2608278e-06 -2.580553e-06 1.0741585e-05 -389.25145 0 Loop time of 0.481569 on 1 procs for 419 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 = -389.247346112 -389.25145097 -389.25145097 Force two-norm initial, final = 0.629492 1.447e-07 Force max component initial, final = 0.5595 3.48903e-08 Final line search alpha, max atom move = 1 3.48903e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39079 | 0.39079 | 0.39079 | 0.0 | 81.15 Neigh | 0.035912 | 0.035912 | 0.035912 | 0.0 | 7.46 Comm | 0.014468 | 0.014468 | 0.014468 | 0.0 | 3.00 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.09 Other | | 0.03986 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358498 -389.30654 -389.30654 -206.36032 -149.19359 -49.173569 -420.71378 -389.30654 0 1358500 -389.30668 -389.30668 -28.534148 -43.909376 -65.246627 23.553558 -389.30668 0 1358600 -389.3094 -389.3094 7.460651 15.757909 -1.250717 7.8747608 -389.3094 0 1358700 -389.30945 -389.30945 3.701361 2.4383436 0.37941181 8.2863275 -389.30945 0 1358800 -389.30949 -389.30949 2.4523368 3.4657209 -0.93682567 4.8281152 -389.30949 0 1358900 -389.30951 -389.30951 -0.7452901 -0.023652508 -0.30825397 -1.9039638 -389.30951 0 1359000 -389.30951 -389.30951 -0.84255369 -1.0131758 -0.39710283 -1.1173825 -389.30951 0 1359100 -389.30951 -389.30951 -0.66030602 -0.26294935 -1.3151013 -0.40286741 -389.30951 0 1359200 -389.30951 -389.30951 -0.4809598 -0.43905743 -0.49022512 -0.51359685 -389.30951 0 1359300 -389.30951 -389.30951 0.00029190584 0.032818264 -0.0094765637 -0.022465982 -389.30951 0 1359400 -389.30951 -389.30951 0.0010089389 0.0011275971 0.00085651581 0.0010427039 -389.30951 0 1359500 -389.30951 -389.30951 4.6726627e-06 -2.8400693e-07 1.4384821e-05 -8.2826031e-08 -389.30951 0 1359600 -389.30951 -389.30951 -1.7452928e-07 -1.7238041e-07 -1.3564384e-07 -2.1556359e-07 -389.30951 0 1359657 -389.30951 -389.30951 3.5013271e-09 3.5873038e-09 1.8944596e-09 5.0222179e-09 -389.30951 0 Loop time of 1.34713 on 1 procs for 1159 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 = -389.306541851 -389.30950813 -389.30950813 Force two-norm initial, final = 0.557967 1.19273e-11 Force max component initial, final = 0.507561 6.05973e-12 Final line search alpha, max atom move = 1 6.05973e-12 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 80.74 Neigh | 0.10634 | 0.10634 | 0.10634 | 0.0 | 7.89 Comm | 0.040944 | 0.040944 | 0.040944 | 0.0 | 3.04 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 0.09 Other | | 0.1107 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 218 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359657 -389.35724 -389.35724 -167.39492 -105.22803 -40.339101 -356.61763 -389.35724 0 1359700 -389.35894 -389.35894 -21.327987 -22.04538 -24.256455 -17.682125 -389.35894 0 1359800 -389.35907 -389.35907 -1.3362742 -0.76545977 0.18759611 -3.430959 -389.35907 0 1359900 -389.35907 -389.35907 -1.4910376 -2.3446235 -1.4738526 -0.65463686 -389.35907 0 1360000 -389.35907 -389.35907 -0.08959913 -0.049602552 -0.079196582 -0.13999826 -389.35907 0 1360100 -389.35907 -389.35907 -0.047833578 -0.24135635 0.22020518 -0.12234956 -389.35907 0 1360200 -389.35907 -389.35907 -0.00036433881 -0.0032151135 0.0022305133 -0.00010841617 -389.35907 0 1360300 -389.35907 -389.35907 5.0741308e-06 -5.7789754e-07 9.8226013e-06 5.9776887e-06 -389.35907 0 1360400 -389.35907 -389.35907 -3.196754e-07 -3.2651187e-07 -3.2956853e-07 -3.0294579e-07 -389.35907 0 1360475 -389.35907 -389.35907 -7.3065922e-10 3.2935443e-09 1.4813041e-09 -6.966826e-09 -389.35907 0 Loop time of 0.91442 on 1 procs for 818 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357240815 -389.359070569 -389.359070569 Force two-norm initial, final = 0.462856 1.06797e-11 Force max component initial, final = 0.430061 8.40275e-12 Final line search alpha, max atom move = 1 8.40275e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77999 | 0.77999 | 0.77999 | 0.0 | 85.30 Neigh | 0.027293 | 0.027293 | 0.027293 | 0.0 | 2.98 Comm | 0.025984 | 0.025984 | 0.025984 | 0.0 | 2.84 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.12 Other | | 0.07985 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360475 -389.39355 -389.39355 -124.90215 -69.141673 -27.685576 -277.87921 -389.39355 0 1360500 -389.39431 -389.39431 14.334994 20.612541 11.158176 11.234266 -389.39431 0 1360600 -389.39445 -389.39445 -1.9587835 -3.9397999 -0.06752955 -1.869021 -389.39445 0 1360700 -389.39445 -389.39445 0.27122793 0.3965692 0.22679579 0.19031879 -389.39445 0 1360800 -389.39445 -389.39445 -0.055724645 -0.040980784 -0.064493854 -0.061699297 -389.39445 0 1360893 -389.39445 -389.39445 -0.021153348 -0.012690469 -0.022746907 -0.028022668 -389.39445 0 Loop time of 0.500656 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393546367 -389.394451612 -389.394451612 Force two-norm initial, final = 0.353679 4.79577e-05 Force max component initial, final = 0.335003 3.37875e-05 Final line search alpha, max atom move = 1 3.37875e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40109 | 0.40109 | 0.40109 | 0.0 | 80.11 Neigh | 0.042371 | 0.042371 | 0.042371 | 0.0 | 8.46 Comm | 0.015445 | 0.015445 | 0.015445 | 0.0 | 3.08 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.09 Other | | 0.04121 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 92 Dangerous builds = 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 : 1360893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360893 -389.41144 -389.41144 -81.268088 -43.010862 -13.189197 -187.6042 -389.41144 0 1360900 -389.41158 -389.41158 -8.3326089 -7.8898507 -7.4948262 -9.6131499 -389.41158 0 1361000 -389.41173 -389.41173 -0.65055924 -3.2334531 0.58091669 0.70085868 -389.41173 0 1361100 -389.41173 -389.41173 -0.17706041 0.12002 -0.35355861 -0.29764263 -389.41173 0 1361200 -389.41173 -389.41173 -0.030211772 0.03000699 -0.046340628 -0.074301678 -389.41173 0 1361300 -389.41173 -389.41173 -0.018869038 -0.030012571 -0.031493861 0.0048993183 -389.41173 0 1361400 -389.41173 -389.41173 0.0022524751 0.00095060332 0.043160239 -0.037353417 -389.41173 0 1361500 -389.41173 -389.41173 -0.00070997136 -0.0050704364 -0.012379227 0.015319749 -389.41173 0 1361600 -389.41173 -389.41173 6.6903552e-05 -7.653944e-05 0.0001053922 0.00017185789 -389.41173 0 1361700 -389.41173 -389.41173 0.00027915505 0.00032005719 0.00031730292 0.00020010505 -389.41173 0 1361800 -389.41173 -389.41173 1.0913723e-07 2.4785683e-07 1.0847856e-07 -2.892371e-08 -389.41173 0 1361900 -389.41173 -389.41173 -3.6631855e-08 -2.2906977e-08 -3.627431e-08 -5.0714277e-08 -389.41173 0 1361912 -389.41173 -389.41173 -7.3831835e-09 -5.4398147e-09 -1.0940492e-08 -5.7692437e-09 -389.41173 0 Loop time of 1.05808 on 1 procs for 1019 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 = -389.411437551 -389.411731629 -389.411731629 Force two-norm initial, final = 0.234832 1.9711e-11 Force max component initial, final = 0.226121 1.31842e-11 Final line search alpha, max atom move = 1 1.31842e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90078 | 0.90078 | 0.90078 | 0.0 | 85.13 Neigh | 0.035963 | 0.035963 | 0.035963 | 0.0 | 3.40 Comm | 0.030066 | 0.030066 | 0.030066 | 0.0 | 2.84 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.10 Other | | 0.09 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 1361912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361912 -389.40898 -389.40898 -34.696099 -18.854578 1.6889145 -86.922633 -389.40898 0 1362000 -389.40902 -389.40902 0.058136741 0.56986767 -0.079012244 -0.3164452 -389.40902 0 1362100 -389.40902 -389.40902 0.31718895 0.45868329 0.32983871 0.16304484 -389.40902 0 1362200 -389.40902 -389.40902 0.00234811 0.00088286118 0.0023062446 0.0038552243 -389.40902 0 1362300 -389.40902 -389.40902 0.0014308944 0.0013781551 0.0015721891 0.0013423389 -389.40902 0 1362400 -389.40902 -389.40902 -9.6770745e-07 -1.2454358e-06 -6.8055221e-07 -9.771343e-07 -389.40902 0 1362500 -389.40902 -389.40902 -6.4176693e-09 -7.3758499e-09 -6.3092166e-09 -5.5679414e-09 -389.40902 0 1362513 -389.40902 -389.40902 3.1499111e-09 -2.0988033e-11 1.1421781e-08 -1.9510601e-09 -389.40902 0 Loop time of 0.635412 on 1 procs for 601 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 = -389.408978595 -389.409022653 -389.409022653 Force two-norm initial, final = 0.108381 2.10291e-11 Force max component initial, final = 0.104754 1.37636e-11 Final line search alpha, max atom move = 1 1.37636e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54683 | 0.54683 | 0.54683 | 0.0 | 86.06 Neigh | 0.015018 | 0.015018 | 0.015018 | 0.0 | 2.36 Comm | 0.017804 | 0.017804 | 0.017804 | 0.0 | 2.80 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.09 Other | | 0.05505 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362513 -389.38647 -389.38647 14.17602 9.3226478 15.480004 17.725408 -389.38647 0 1362600 -389.38664 -389.38664 1.1428478 1.1029993 1.5401795 0.78536472 -389.38664 0 1362700 -389.38664 -389.38664 0.63956229 0.92089715 0.84617319 0.15161651 -389.38664 0 1362800 -389.38664 -389.38664 0.50977089 0.52720098 0.42195167 0.58016003 -389.38664 0 1362900 -389.38664 -389.38664 0.24306772 0.13358604 0.039849162 0.55576796 -389.38664 0 1363000 -389.38664 -389.38664 0.048650469 0.062679825 -0.012089419 0.095361002 -389.38664 0 1363100 -389.38664 -389.38664 0.042523274 0.034532139 0.032826919 0.060210763 -389.38664 0 1363200 -389.38664 -389.38664 0.017051348 0.011132944 -0.0074203245 0.047441424 -389.38664 0 1363300 -389.38664 -389.38664 0.00015189156 0.00015725026 0.00015500966 0.00014341476 -389.38664 0 1363400 -389.38664 -389.38664 8.4325949e-06 3.8979703e-06 1.386869e-05 7.5311244e-06 -389.38664 0 1363500 -389.38664 -389.38664 -5.6037626e-09 -7.9245914e-09 -4.2866699e-09 -4.6000266e-09 -389.38664 0 1363579 -389.38664 -389.38664 -4.1907241e-09 -6.6586172e-09 -1.5582076e-09 -4.3553475e-09 -389.38664 0 Loop time of 1.13512 on 1 procs for 1066 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 = -389.386466199 -389.38664207 -389.38664207 Force two-norm initial, final = 0.057395 9.93105e-12 Force max component initial, final = 0.0213605 8.02459e-12 Final line search alpha, max atom move = 1 8.02459e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99354 | 0.99354 | 0.99354 | 0.0 | 87.53 Neigh | 0.0088077 | 0.0088077 | 0.0088077 | 0.0 | 0.78 Comm | 0.030837 | 0.030837 | 0.030837 | 0.0 | 2.72 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.09 Other | | 0.1007 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363579 -389.34659 -389.34659 62.126203 40.334119 26.661417 119.38307 -389.34659 0 1363600 -389.34719 -389.34719 -6.2752938 -6.03326 -5.6728867 -7.1197347 -389.34719 0 1363700 -389.34723 -389.34723 -3.1263612 -2.5066549 -4.4165061 -2.4559227 -389.34723 0 1363800 -389.34724 -389.34724 -2.2265992 -2.1567477 -1.060817 -3.4622328 -389.34724 0 1363900 -389.34724 -389.34724 -2.1810227 -2.9545355 -0.95644224 -2.6320903 -389.34724 0 1364000 -389.34725 -389.34725 -0.83821472 -1.5748561 -1.1192657 0.17947761 -389.34725 0 1364100 -389.34725 -389.34725 -0.31803826 -0.38427334 -0.74694343 0.17710198 -389.34725 0 1364200 -389.34725 -389.34725 -0.12544434 -0.12902298 -0.033051155 -0.21425888 -389.34725 0 1364300 -389.34725 -389.34725 -0.034550586 -0.031964101 -0.033277748 -0.038409909 -389.34725 0 1364357 -389.34725 -389.34725 0.0050770305 0.0067010543 0.007872792 0.00065724511 -389.34725 0 Loop time of 0.820545 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 = -389.346594271 -389.347249596 -389.347249596 Force two-norm initial, final = 0.175695 1.28757e-05 Force max component initial, final = 0.143871 9.48892e-06 Final line search alpha, max atom move = 1 9.48892e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71002 | 0.71002 | 0.71002 | 0.0 | 86.53 Neigh | 0.015557 | 0.015557 | 0.015557 | 0.0 | 1.90 Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 2.80 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.09 Other | | 0.07108 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364357 -389.29412 -389.29412 109.25591 77.804169 34.997329 214.96624 -389.29412 0 1364400 -389.29546 -389.29546 -8.738639 -23.013491 4.3954906 -7.5979162 -389.29546 0 1364500 -389.29553 -389.29553 -0.37622788 -0.82233949 -0.69817172 0.39182757 -389.29553 0 1364600 -389.29553 -389.29553 0.17765663 -0.0012011222 0.36698695 0.16718406 -389.29553 0 1364700 -389.29553 -389.29553 0.021792758 0.017117981 0.0352177 0.013042592 -389.29553 0 1364800 -389.29553 -389.29553 -0.0089400984 -0.0066802121 -0.010579438 -0.009560645 -389.29553 0 1364900 -389.29553 -389.29553 0.00023493317 0.00034941955 8.9516808e-05 0.00026586315 -389.29553 0 1365000 -389.29553 -389.29553 -1.617043e-06 -1.252284e-05 1.7360373e-05 -9.6886623e-06 -389.29553 0 1365052 -389.29553 -389.29553 5.5878508e-07 8.8904589e-07 8.3060906e-07 -4.3299718e-08 -389.29553 0 Loop time of 0.739804 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.29412376 -389.295533601 -389.295533601 Force two-norm initial, final = 0.300108 2.33777e-09 Force max component initial, final = 0.259094 1.07181e-09 Final line search alpha, max atom move = 1 1.07181e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62962 | 0.62962 | 0.62962 | 0.0 | 85.11 Neigh | 0.024495 | 0.024495 | 0.024495 | 0.0 | 3.31 Comm | 0.02109 | 0.02109 | 0.02109 | 0.0 | 2.85 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.10 Other | | 0.0637 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1365052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365052 -389.23519 -389.23519 154.18615 121.92341 40.117005 300.51802 -389.23519 0 1365100 -389.23738 -389.23738 -44.353835 -10.763274 -52.575993 -69.722238 -389.23738 0 1365200 -389.23752 -389.23752 -2.2477233 -1.7417607 -3.4567545 -1.5446546 -389.23752 0 1365300 -389.23752 -389.23752 -2.0849645 -2.0430764 -1.731305 -2.4805121 -389.23752 0 1365400 -389.23752 -389.23752 -0.039069382 -0.084789112 -0.052450123 0.020031088 -389.23752 0 1365500 -389.23752 -389.23752 -0.026283213 -0.019505049 -0.024318409 -0.035026182 -389.23752 0 1365600 -389.23752 -389.23752 -8.8150937e-06 -2.7553003e-05 -4.2380593e-05 4.3488315e-05 -389.23752 0 1365700 -389.23752 -389.23752 -3.6267166e-06 -1.8417943e-05 -1.9387592e-05 2.6925386e-05 -389.23752 0 1365800 -389.23752 -389.23752 6.9469116e-09 5.8563833e-08 -8.6561007e-08 4.8837909e-08 -389.23752 0 1365882 -389.23752 -389.23752 9.2737196e-09 6.2486546e-09 2.2026265e-08 -4.5376079e-10 -389.23752 0 Loop time of 0.882566 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.235189787 -389.237518341 -389.237518341 Force two-norm initial, final = 0.415821 3.00314e-11 Force max component initial, final = 0.362289 2.65649e-11 Final line search alpha, max atom move = 1 2.65649e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74985 | 0.74985 | 0.74985 | 0.0 | 84.96 Neigh | 0.030818 | 0.030818 | 0.030818 | 0.0 | 3.49 Comm | 0.024898 | 0.024898 | 0.024898 | 0.0 | 2.82 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.10 Other | | 0.07596 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1365882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365882 -389.17648 -389.17648 191.93309 166.04308 41.270032 368.48616 -389.17648 0 1365900 -389.17899 -389.17899 11.944478 25.117954 -6.8141346 17.529615 -389.17899 0 1366000 -389.17968 -389.17968 -1.0194013 -1.1231925 -0.91472398 -1.0202876 -389.17968 0 1366100 -389.1797 -389.1797 -0.012992482 0.28944828 0.54741433 -0.87584006 -389.1797 0 1366200 -389.1797 -389.1797 -9.6414495e-05 0.0093083734 0.0017316774 -0.011329294 -389.1797 0 1366300 -389.1797 -389.1797 -8.7303169e-06 -7.7356007e-06 -1.7890263e-05 -5.650867e-07 -389.1797 0 1366400 -389.1797 -389.1797 -7.5235156e-09 -2.0345211e-07 -1.8557106e-07 3.6645262e-07 -389.1797 0 1366486 -389.1797 -389.1797 -6.9153765e-09 8.6604238e-09 -3.0415474e-08 1.0089207e-09 -389.1797 0 Loop time of 0.690206 on 1 procs for 604 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 = -389.176479175 -389.179699532 -389.179699532 Force two-norm initial, final = 0.511191 3.92983e-11 Force max component initial, final = 0.444373 3.67008e-11 Final line search alpha, max atom move = 1 3.67008e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57574 | 0.57574 | 0.57574 | 0.0 | 83.42 Neigh | 0.034437 | 0.034437 | 0.034437 | 0.0 | 4.99 Comm | 0.020033 | 0.020033 | 0.020033 | 0.0 | 2.90 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.10 Other | | 0.0592 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 71 Dangerous builds = 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 : 1366486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366486 -389.12415 -389.12415 217.62058 202.89797 38.607496 411.35629 -389.12415 0 1366500 -389.12679 -389.12679 -30.213625 -43.22914 42.292743 -89.704479 -389.12679 0 1366600 -389.12796 -389.12796 1.5687479 2.3909346 3.0261876 -0.71087864 -389.12796 0 1366700 -389.12798 -389.12798 0.41538944 -0.018427229 1.006049 0.25854652 -389.12798 0 1366800 -389.12798 -389.12798 -0.0047145544 0.40254048 -0.42589818 0.0092140394 -389.12798 0 1366900 -389.12798 -389.12798 0.11560539 0.15744629 -0.0080106593 0.19738054 -389.12798 0 1367000 -389.12798 -389.12798 0.21666398 0.14587993 0.29070622 0.21340579 -389.12798 0 1367100 -389.12798 -389.12798 0.061487066 0.11698312 0.061380974 0.006097101 -389.12798 0 1367200 -389.12798 -389.12798 -0.033746498 -0.016691681 -0.12147242 0.036924611 -389.12798 0 1367300 -389.12798 -389.12798 0.00028363048 0.0014700437 0.0024771263 -0.0030962786 -389.12798 0 1367400 -389.12798 -389.12798 -0.0063065798 -0.0080807223 -0.0033898818 -0.0074491354 -389.12798 0 1367500 -389.12798 -389.12798 -0.00027567277 -0.00048894894 -0.00020842888 -0.00012964047 -389.12798 0 1367600 -389.12798 -389.12798 0.00031617742 0.00029710276 0.00031690226 0.00033452723 -389.12798 0 1367700 -389.12798 -389.12798 -3.7793203e-08 -1.7402119e-07 -6.0700402e-08 1.2134199e-07 -389.12798 0 1367788 -389.12798 -389.12798 6.3371396e-09 9.720619e-09 1.0715045e-08 -1.4242455e-09 -389.12798 0 Loop time of 1.48635 on 1 procs for 1302 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 = -389.124154165 -389.127979497 -389.127979497 Force two-norm initial, final = 0.574705 1.76984e-11 Force max component initial, final = 0.496284 1.29367e-11 Final line search alpha, max atom move = 1 1.29367e-11 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2577 | 1.2577 | 1.2577 | 0.0 | 84.62 Neigh | 0.054082 | 0.054082 | 0.054082 | 0.0 | 3.64 Comm | 0.042663 | 0.042663 | 0.042663 | 0.0 | 2.87 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Modify | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.10 Other | | 0.1302 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367788 -389.08267 -389.08267 226.85739 224.85975 33.105226 422.60718 -389.08267 0 1367800 -389.08525 -389.08525 -57.929182 -66.600924 -17.421522 -89.7651 -389.08525 0 1367900 -389.0865 -389.0865 -50.222827 -26.087821 -90.030601 -34.550059 -389.0865 0 1368000 -389.08655 -389.08655 0.44553237 0.44351951 0.42551915 0.46755845 -389.08655 0 1368100 -389.08655 -389.08655 -0.24754522 -0.18215522 -0.08749241 -0.47298804 -389.08655 0 1368200 -389.08655 -389.08655 0.20066014 0.31307151 0.46119296 -0.17228406 -389.08655 0 1368300 -389.08655 -389.08655 -0.0015902298 0.0095322141 0.0037479008 -0.018050804 -389.08655 0 1368312 -389.08655 -389.08655 0.0024177137 0.0015536653 0.0058817994 -0.00018232348 -389.08655 0 Loop time of 0.649946 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 = -389.082672269 -389.086553077 -389.086553077 Force two-norm initial, final = 0.595613 1.35023e-05 Force max component initial, final = 0.510119 7.10553e-06 Final line search alpha, max atom move = 1 7.10553e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51626 | 0.51626 | 0.51626 | 0.0 | 79.43 Neigh | 0.0575 | 0.0575 | 0.0575 | 0.0 | 8.85 Comm | 0.020463 | 0.020463 | 0.020463 | 0.0 | 3.15 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.09 Other | | 0.05502 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 109 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 : 1368312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368312 -389.05388 -389.05388 216.49634 225.01554 26.162268 398.31122 -389.05388 0 1368400 -389.05706 -389.05706 -16.30774 -34.73568 -37.210197 23.022657 -389.05706 0 1368500 -389.05715 -389.05715 -0.74764742 -1.2687369 0.94628356 -1.9204889 -389.05715 0 1368600 -389.05715 -389.05715 -0.35205459 -0.45850413 -0.39981075 -0.19784888 -389.05715 0 1368700 -389.05715 -389.05715 0.1285994 0.25769134 0.12549321 0.0026136584 -389.05715 0 1368800 -389.05715 -389.05715 0.12210152 0.1830041 0.066909177 0.11639127 -389.05715 0 1368900 -389.05715 -389.05715 0.034768819 -0.00069785886 0.068828211 0.036176104 -389.05715 0 1369000 -389.05715 -389.05715 0.026037091 0.046720861 0.0081331109 0.0232573 -389.05715 0 1369100 -389.05715 -389.05715 0.012258222 0.015349654 0.014973309 0.0064517031 -389.05715 0 1369200 -389.05715 -389.05715 -0.00052550365 -0.0001978549 -0.001559965 0.00018130896 -389.05715 0 1369300 -389.05715 -389.05715 -2.0744817e-06 -1.0182107e-05 6.7988227e-06 -2.8401608e-06 -389.05715 0 1369400 -389.05715 -389.05715 1.65608e-08 2.6004399e-07 -2.2255805e-07 1.2196456e-08 -389.05715 0 1369471 -389.05715 -389.05715 2.4362595e-08 2.4166127e-08 2.472941e-08 2.4192248e-08 -389.05715 0 Loop time of 1.29905 on 1 procs for 1159 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053875549 -389.057146566 -389.057146566 Force two-norm initial, final = 0.56609 5.93211e-11 Force max component initial, final = 0.481059 2.98907e-11 Final line search alpha, max atom move = 1 2.98907e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0983 | 1.0983 | 1.0983 | 0.0 | 84.55 Neigh | 0.048067 | 0.048067 | 0.048067 | 0.0 | 3.70 Comm | 0.037292 | 0.037292 | 0.037292 | 0.0 | 2.87 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.10 Other | | 0.1139 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 95 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 : 1369471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369471 -389.03689 -389.03689 185.62745 199.04458 18.890132 338.94764 -389.03689 0 1369500 -389.03871 -389.03871 3.0484823 49.770696 -4.5030731 -36.122176 -389.03871 0 1369600 -389.03904 -389.03904 27.757854 7.7032899 44.104173 31.466098 -389.03904 0 1369700 -389.03907 -389.03907 0.086194754 0.074728378 0.14359639 0.040259497 -389.03907 0 1369800 -389.03907 -389.03907 0.062018436 0.093589838 0.043261253 0.049204216 -389.03907 0 1369900 -389.03907 -389.03907 0.0065581807 0.010079732 0.0040415292 0.0055532807 -389.03907 0 1370000 -389.03907 -389.03907 0.0066015636 0.0052024547 0.008734432 0.005867804 -389.03907 0 1370020 -389.03907 -389.03907 0.0021037919 0.0015587124 0.0019277953 0.0028248679 -389.03907 0 Loop time of 0.587213 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 = -389.036892559 -389.039065834 -389.039065834 Force two-norm initial, final = 0.484181 4.55861e-06 Force max component initial, final = 0.409584 3.41338e-06 Final line search alpha, max atom move = 1 3.41338e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48823 | 0.48823 | 0.48823 | 0.0 | 83.14 Neigh | 0.031801 | 0.031801 | 0.031801 | 0.0 | 5.42 Comm | 0.017265 | 0.017265 | 0.017265 | 0.0 | 2.94 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.09 Other | | 0.04925 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1370020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370020 -389.02914 -389.02914 137.79494 148.53129 12.174679 252.67886 -389.02914 0 1370100 -389.03012 -389.03012 -1.5326937 -5.7680276 -1.8706126 3.040559 -389.03012 0 1370200 -389.03017 -389.03017 0.32069238 0.0083691351 0.49412815 0.45957986 -389.03017 0 1370300 -389.03017 -389.03017 1.0203195 -0.033624875 2.6305338 0.46404947 -389.03017 0 1370400 -389.03017 -389.03017 0.002791112 0.10559423 -0.066617559 -0.030603338 -389.03017 0 1370500 -389.03017 -389.03017 -0.0078306954 -0.0056270563 -0.0070738011 -0.010791229 -389.03017 0 1370569 -389.03017 -389.03017 0.0001948963 0.00022037113 0.00022954345 0.00013477431 -389.03017 0 Loop time of 0.610617 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 = -389.029136084 -389.030169602 -389.030169602 Force two-norm initial, final = 0.359376 4.27261e-07 Force max component initial, final = 0.305476 2.77643e-07 Final line search alpha, max atom move = 1 2.77643e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50288 | 0.50288 | 0.50288 | 0.0 | 82.36 Neigh | 0.036897 | 0.036897 | 0.036897 | 0.0 | 6.04 Comm | 0.018673 | 0.018673 | 0.018673 | 0.0 | 3.06 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.09 Other | | 0.0515 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1370569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370569 -389.02802 -389.02802 80.368409 81.256079 6.4921324 153.35701 -389.02802 0 1370600 -389.02823 -389.02823 3.9783738 15.772616 23.958342 -27.795836 -389.02823 0 1370700 -389.02828 -389.02828 -0.95618232 -3.4657702 0.31692785 0.28029537 -389.02828 0 1370800 -389.02828 -389.02828 -0.13711284 -0.28729292 -0.09496341 -0.029082188 -389.02828 0 1370900 -389.02828 -389.02828 -0.013336277 -0.015249638 0.0090657773 -0.033824971 -389.02828 0 1370910 -389.02828 -389.02828 0.0027629901 0.0079936328 0.0029979976 -0.0027026602 -389.02828 0 Loop time of 0.403089 on 1 procs for 341 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 = -389.028019728 -389.028278918 -389.028278918 Force two-norm initial, final = 0.211416 1.49684e-05 Force max component initial, final = 0.185462 9.66817e-06 Final line search alpha, max atom move = 1 9.66817e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32987 | 0.32987 | 0.32987 | 0.0 | 81.83 Neigh | 0.025945 | 0.025945 | 0.025945 | 0.0 | 6.44 Comm | 0.012022 | 0.012022 | 0.012022 | 0.0 | 2.98 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.10 Other | | 0.03479 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1370910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370910 -389.03206 -389.03206 18.335528 4.9887705 1.6279303 48.389884 -389.03206 0 1371000 -389.03209 -389.03209 -0.37986745 -0.059623856 -0.91268317 -0.16729531 -389.03209 0 1371100 -389.03209 -389.03209 -0.18500613 -0.56207391 0.1875739 -0.18051836 -389.03209 0 1371200 -389.03209 -389.03209 -0.18589186 -0.24646174 -0.079435734 -0.23177813 -389.03209 0 1371300 -389.03209 -389.03209 0.0043262236 0.026552851 -0.054938703 0.041364523 -389.03209 0 1371400 -389.03209 -389.03209 0.0022510306 0.0013445877 0.0026913053 0.0027171987 -389.03209 0 1371500 -389.03209 -389.03209 -3.5460486e-06 -3.9974623e-07 -1.5217567e-05 4.9791675e-06 -389.03209 0 1371593 -389.03209 -389.03209 -4.1692399e-08 -2.4506883e-09 5.498214e-08 -1.7760865e-07 -389.03209 0 Loop time of 0.72135 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.032062289 -389.032087123 -389.032087123 Force two-norm initial, final = 0.0612625 2.30188e-10 Force max component initial, final = 0.0585303 2.14821e-10 Final line search alpha, max atom move = 1 2.14821e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63043 | 0.63043 | 0.63043 | 0.0 | 87.40 Neigh | 0.0045443 | 0.0045443 | 0.0045443 | 0.0 | 0.63 Comm | 0.019909 | 0.019909 | 0.019909 | 0.0 | 2.76 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.10 Other | | 0.06563 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1371593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371593 -389.04113 -389.04113 -42.603434 -70.036506 -1.43206 -56.341735 -389.04113 0 1371600 -389.04135 -389.04135 20.592036 20.18162 21.316996 20.277491 -389.04135 0 1371700 -389.04147 -389.04147 -0.12829577 -0.639499 0.54577222 -0.29116052 -389.04147 0 1371800 -389.04147 -389.04147 -0.072914905 -0.055815327 -0.068404224 -0.094525164 -389.04147 0 1371900 -389.04147 -389.04147 -0.00078843997 -0.034174553 -0.0087352193 0.040544452 -389.04147 0 1372000 -389.04147 -389.04147 -1.4922079e-06 -9.3342559e-05 5.9159969e-05 2.9705967e-05 -389.04147 0 1372074 -389.04147 -389.04147 -4.1922641e-08 -9.5232137e-07 1.2894944e-06 -4.6294097e-07 -389.04147 0 Loop time of 0.537968 on 1 procs for 481 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 = -389.041131986 -389.041471615 -389.041471615 Force two-norm initial, final = 0.11903 2.20038e-09 Force max component initial, final = 0.0847145 1.55945e-09 Final line search alpha, max atom move = 1 1.55945e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4578 | 0.4578 | 0.4578 | 0.0 | 85.10 Neigh | 0.016058 | 0.016058 | 0.016058 | 0.0 | 2.98 Comm | 0.015322 | 0.015322 | 0.015322 | 0.0 | 2.85 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.09 Other | | 0.04817 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1372074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372074 -389.05629 -389.05629 -99.224193 -137.26272 -3.7867448 -156.62311 -389.05629 0 1372100 -389.05721 -389.05721 -20.405911 3.1089708 -43.550086 -20.776618 -389.05721 0 1372200 -389.05737 -389.05737 -11.581458 -34.63969 -18.796907 18.692222 -389.05737 0 1372300 -389.05738 -389.05738 -0.14170982 -0.14445062 -0.20741921 -0.073259635 -389.05738 0 1372400 -389.05738 -389.05738 -0.11718681 -0.066278087 -0.24842968 -0.036852666 -389.05738 0 1372500 -389.05738 -389.05738 -0.00051023078 -0.00021467859 -0.00036375486 -0.0009522589 -389.05738 0 1372600 -389.05738 -389.05738 -0.00019748346 -0.00084947824 9.4863463e-05 0.0001621644 -389.05738 0 1372700 -389.05738 -389.05738 -1.6035207e-06 -9.797556e-07 -1.8200008e-06 -2.0108059e-06 -389.05738 0 1372800 -389.05738 -389.05738 -3.4525936e-08 4.3189787e-07 -1.0786947e-06 5.4321898e-07 -389.05738 0 1372806 -389.05738 -389.05738 -1.9632322e-08 4.5593124e-07 -8.1576127e-08 -4.3325207e-07 -389.05738 0 Loop time of 0.801849 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 = -389.056287889 -389.057380813 -389.057380813 Force two-norm initial, final = 0.264101 7.73921e-10 Force max component initial, final = 0.189422 5.51344e-10 Final line search alpha, max atom move = 1 5.51344e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68557 | 0.68557 | 0.68557 | 0.0 | 85.50 Neigh | 0.020751 | 0.020751 | 0.020751 | 0.0 | 2.59 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 2.82 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.10 Other | | 0.07195 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372806 -389.07924 -389.07924 -147.48724 -189.60612 -6.8329193 -246.02267 -389.07924 0 1372900 -389.08129 -389.08129 14.709033 10.894411 17.583116 15.64957 -389.08129 0 1373000 -389.08131 -389.08131 1.251331 0.34665024 0.01062337 3.3967194 -389.08131 0 1373100 -389.08131 -389.08131 -0.13459783 -0.380092 -0.16255163 0.13885015 -389.08131 0 1373200 -389.08131 -389.08131 -0.25233912 -0.25920951 -0.20889611 -0.28891173 -389.08131 0 1373256 -389.08131 -389.08131 -0.0019598684 -0.0014105491 -0.0096705703 0.0052015143 -389.08131 0 Loop time of 0.533383 on 1 procs for 450 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.079243356 -389.081310165 -389.081310165 Force two-norm initial, final = 0.390435 1.84595e-05 Force max component initial, final = 0.297464 1.16863e-05 Final line search alpha, max atom move = 1 1.16863e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43468 | 0.43468 | 0.43468 | 0.0 | 81.50 Neigh | 0.035826 | 0.035826 | 0.035826 | 0.0 | 6.72 Comm | 0.016109 | 0.016109 | 0.016109 | 0.0 | 3.02 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.09 Other | | 0.04617 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373256 -389.1115 -389.1115 -183.87051 -221.42911 -11.335409 -318.84701 -389.1115 0 1373300 -389.11424 -389.11424 -57.989269 -23.865348 -121.59806 -28.504403 -389.11424 0 1373400 -389.11447 -389.11447 -0.1666473 -0.70500198 0.37562354 -0.17056345 -389.11447 0 1373500 -389.11447 -389.11447 -1.4985515 -2.1708112 -1.2952219 -1.0296215 -389.11447 0 1373600 -389.11447 -389.11447 -0.15351582 0.056504539 -0.33407727 -0.18297474 -389.11447 0 1373700 -389.11447 -389.11447 0.0056152942 0.010901075 0.0017360661 0.0042087413 -389.11447 0 1373800 -389.11447 -389.11447 0.0050382889 0.017122936 0.023273351 -0.02528142 -389.11447 0 1373900 -389.11447 -389.11447 0.013198972 0.0061661372 0.020284564 0.013146215 -389.11447 0 1374000 -389.11447 -389.11447 0.00028126053 0.00025435573 0.00026910013 0.00032032574 -389.11447 0 1374100 -389.11447 -389.11447 3.8089449e-07 -1.7892705e-07 1.0788402e-06 2.4277029e-07 -389.11447 0 1374154 -389.11447 -389.11447 2.4672261e-09 -1.8178953e-08 4.108507e-09 2.1472125e-08 -389.11447 0 Loop time of 0.924167 on 1 procs for 898 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 = -389.111504613 -389.114469154 -389.114469154 Force two-norm initial, final = 0.486433 3.928e-11 Force max component initial, final = 0.385372 2.5952e-11 Final line search alpha, max atom move = 1 2.5952e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78084 | 0.78084 | 0.78084 | 0.0 | 84.49 Neigh | 0.036058 | 0.036058 | 0.036058 | 0.0 | 3.90 Comm | 0.02663 | 0.02663 | 0.02663 | 0.0 | 2.88 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.09 Other | | 0.07956 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1374154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374154 -389.15333 -389.15333 -205.82883 -229.96755 -17.106807 -370.41213 -389.15333 0 1374200 -389.15653 -389.15653 -19.446588 -36.837302 23.408043 -44.910505 -389.15653 0 1374300 -389.15683 -389.15683 2.1455016 2.453403 1.8676206 2.1154813 -389.15683 0 1374400 -389.15684 -389.15684 2.1711147 2.3296889 1.9263137 2.2573415 -389.15684 0 1374500 -389.15684 -389.15684 0.20237056 0.19844872 0.25499022 0.15367276 -389.15684 0 1374600 -389.15684 -389.15684 -1.0308896e-05 -5.5084014e-05 -6.0760639e-05 8.4917965e-05 -389.15684 0 1374601 -389.15684 -389.15684 0.00011580142 0.00064904534 0.00068511744 -0.0009867585 -389.15684 0 Loop time of 0.492715 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.153334585 -389.156835958 -389.156835958 Force two-norm initial, final = 0.545571 1.71783e-06 Force max component initial, final = 0.447497 1.19213e-06 Final line search alpha, max atom move = 1 1.19213e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39806 | 0.39806 | 0.39806 | 0.0 | 80.79 Neigh | 0.038197 | 0.038197 | 0.038197 | 0.0 | 7.75 Comm | 0.015027 | 0.015027 | 0.015027 | 0.0 | 3.05 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.09 Other | | 0.04088 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1374601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374601 -389.20296 -389.20296 -211.11643 -215.56739 -22.292168 -395.48974 -389.20296 0 1374700 -389.20642 -389.20642 -1.6940078 -1.2694058 -1.7140373 -2.0985802 -389.20642 0 1374800 -389.20647 -389.20647 0.60700176 0.51417605 0.044898151 1.2619311 -389.20647 0 1374900 -389.20647 -389.20647 0.69049675 0.4731456 -0.14420403 1.7425487 -389.20647 0 1375000 -389.20647 -389.20647 -0.054043024 -0.29905645 -0.068012406 0.20493978 -389.20647 0 1375100 -389.20647 -389.20647 -0.0099273526 -0.0038681703 -0.012803758 -0.01311013 -389.20647 0 1375200 -389.20647 -389.20647 -0.00045012548 -0.0020332821 -0.00019725495 0.00088016058 -389.20647 0 1375300 -389.20647 -389.20647 -0.00018847233 -7.4016357e-05 -0.00026091661 -0.00023048402 -389.20647 0 1375400 -389.20647 -389.20647 -1.3470311e-08 -1.9307089e-08 -1.0902028e-08 -1.0201814e-08 -389.20647 0 1375500 -389.20647 -389.20647 -8.5583372e-10 -2.0149939e-09 -4.9327945e-09 4.3802872e-09 -389.20647 0 1375559 -389.20647 -389.20647 -2.0093926e-09 -2.9471419e-09 -5.4224523e-09 2.3414164e-09 -389.20647 0 Loop time of 1.01616 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.202961591 -389.206467369 -389.206467369 Force two-norm initial, final = 0.563152 1.3117e-11 Force max component initial, final = 0.477568 6.54361e-12 Final line search alpha, max atom move = 1 6.54361e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85906 | 0.85906 | 0.85906 | 0.0 | 84.54 Neigh | 0.038297 | 0.038297 | 0.038297 | 0.0 | 3.77 Comm | 0.029219 | 0.029219 | 0.029219 | 0.0 | 2.88 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.10 Other | | 0.08839 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 79 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375559 -389.25638 -389.25638 -199.80716 -183.248 -24.58179 -391.59169 -389.25638 0 1375600 -389.25919 -389.25919 57.411179 41.292912 70.34574 60.594885 -389.25919 0 1375700 -389.25938 -389.25938 -2.9322404 -0.49843352 -4.8508604 -3.4474274 -389.25938 0 1375800 -389.25938 -389.25938 -1.4189513 -1.3865261 -0.27084116 -2.5994867 -389.25938 0 1375900 -389.25939 -389.25939 -1.3513385 -0.16930249 -2.230659 -1.6540541 -389.25939 0 1376000 -389.25939 -389.25939 0.021176018 0.031473307 0.03796203 -0.0059072842 -389.25939 0 1376100 -389.25939 -389.25939 0.0029885408 0.0047264511 0.00094933891 0.0032898324 -389.25939 0 1376200 -389.25939 -389.25939 0.003571648 0.0044087898 0.0032855677 0.0030205865 -389.25939 0 1376300 -389.25939 -389.25939 0.00020628108 0.00023901593 0.00019578691 0.00018404039 -389.25939 0 1376400 -389.25939 -389.25939 1.1380638e-09 -1.04437e-08 2.0982948e-08 -7.1250559e-09 -389.25939 0 1376500 -389.25939 -389.25939 -2.1217398e-08 -3.7287414e-08 2.8767015e-09 -2.9241482e-08 -389.25939 0 1376510 -389.25939 -389.25939 -8.7170453e-09 -2.0493761e-08 -1.6628735e-09 -3.9945016e-09 -389.25939 0 Loop time of 0.992293 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.256375237 -389.259388334 -389.259388334 Force two-norm initial, final = 0.539916 2.53287e-11 Force max component initial, final = 0.472643 2.47271e-11 Final line search alpha, max atom move = 1 2.47271e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84066 | 0.84066 | 0.84066 | 0.0 | 84.72 Neigh | 0.034968 | 0.034968 | 0.034968 | 0.0 | 3.52 Comm | 0.028832 | 0.028832 | 0.028832 | 0.0 | 2.91 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.10 Other | | 0.08668 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1376510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376510 -389.30796 -389.30796 -175.78292 -142.43337 -23.248781 -361.66662 -389.30796 0 1376600 -389.31016 -389.31016 17.158448 24.081526 12.158159 15.235661 -389.31016 0 1376700 -389.31019 -389.31019 -0.75565013 -2.1599096 1.4433311 -1.5503719 -389.31019 0 1376800 -389.31019 -389.31019 -0.39029926 -0.30076837 -0.43331278 -0.43681663 -389.31019 0 1376900 -389.31019 -389.31019 0.10247917 0.14482302 0.079774241 0.082840235 -389.31019 0 1377000 -389.31019 -389.31019 0.0014245103 0.0016701703 0.0011616467 0.001441714 -389.31019 0 1377056 -389.31019 -389.31019 3.8562869e-06 6.2900852e-06 2.7486156e-06 2.5301598e-06 -389.31019 0 Loop time of 0.638339 on 1 procs for 546 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 = -389.307959793 -389.310189198 -389.310189198 Force two-norm initial, final = 0.484174 9.57011e-09 Force max component initial, final = 0.436345 7.58635e-09 Final line search alpha, max atom move = 1 7.58635e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53865 | 0.53865 | 0.53865 | 0.0 | 84.38 Neigh | 0.022851 | 0.022851 | 0.022851 | 0.0 | 3.58 Comm | 0.018429 | 0.018429 | 0.018429 | 0.0 | 2.89 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.10 Other | | 0.05763 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1377056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377056 -389.3516 -389.3516 -143.78057 -102.68009 -18.185906 -310.47571 -389.3516 0 1377100 -389.35287 -389.35287 2.8333338 9.5607251 -8.1670731 7.1063493 -389.35287 0 1377200 -389.35299 -389.35299 -2.2360996 -3.4721166 -1.3972944 -1.8388879 -389.35299 0 1377300 -389.35299 -389.35299 0.071880492 -0.042157815 0.048739454 0.20905984 -389.35299 0 1377400 -389.35299 -389.35299 0.055075055 0.080543487 0.15696053 -0.072278855 -389.35299 0 1377500 -389.35299 -389.35299 -0.0082127807 -0.008184033 -0.0083635268 -0.0080907822 -389.35299 0 1377600 -389.35299 -389.35299 -2.1880417e-05 0.00016971654 -0.00024147477 6.116974e-06 -389.35299 0 1377700 -389.35299 -389.35299 -2.5586063e-07 -2.3689169e-07 -8.3708794e-07 3.0639775e-07 -389.35299 0 1377800 -389.35299 -389.35299 -2.7223195e-07 -2.6085449e-07 1.3687879e-07 -6.9272014e-07 -389.35299 0 1377874 -389.35299 -389.35299 -7.7629565e-09 -2.9998721e-08 -9.5847397e-09 1.6294592e-08 -389.35299 0 Loop time of 0.9229 on 1 procs for 818 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.351600624 -389.352988635 -389.352988635 Force two-norm initial, final = 0.405281 4.48045e-11 Force max component initial, final = 0.374455 3.61698e-11 Final line search alpha, max atom move = 1 3.61698e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77805 | 0.77805 | 0.77805 | 0.0 | 84.30 Neigh | 0.034409 | 0.034409 | 0.034409 | 0.0 | 3.73 Comm | 0.026793 | 0.026793 | 0.026793 | 0.0 | 2.90 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.10 Other | | 0.08257 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377874 -389.3818 -389.3818 -106.66235 -67.664223 -9.5647486 -242.75807 -389.3818 0 1377900 -389.38236 -389.38236 1.5656328 -1.8045406 2.4558499 4.0455893 -389.38236 0 1378000 -389.38247 -389.38247 -3.7272632 -4.0102417 -2.7533903 -4.4181575 -389.38247 0 1378100 -389.38247 -389.38247 3.5675561 4.2612106 1.9329534 4.5085042 -389.38247 0 1378200 -389.38247 -389.38247 0.40246972 0.95171274 -0.15595371 0.41165013 -389.38247 0 1378300 -389.38247 -389.38247 -0.052738855 -0.24423209 0.38367123 -0.29765571 -389.38247 0 1378400 -389.38247 -389.38247 0.045044105 -0.013704282 0.12165865 0.027177944 -389.38247 0 1378500 -389.38247 -389.38247 -0.0042237347 -0.0087139533 -0.0029448115 -0.0010124394 -389.38247 0 1378600 -389.38247 -389.38247 9.4300986e-05 0.00058822436 -0.00032168008 1.6358673e-05 -389.38247 0 1378700 -389.38247 -389.38247 7.8350074e-07 1.3471982e-06 4.2282707e-07 5.8047696e-07 -389.38247 0 1378800 -389.38247 -389.38247 6.0479699e-08 -2.5545757e-08 9.2426615e-08 1.1455824e-07 -389.38247 0 1378872 -389.38247 -389.38247 -5.0161742e-09 -6.239372e-09 -6.4890589e-09 -2.3200916e-09 -389.38247 0 Loop time of 1.05018 on 1 procs for 998 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381801621 -389.382471933 -389.382471933 Force two-norm initial, final = 0.309645 1.20416e-11 Force max component initial, final = 0.292705 7.82212e-12 Final line search alpha, max atom move = 1 7.82212e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89836 | 0.89836 | 0.89836 | 0.0 | 85.54 Neigh | 0.027755 | 0.027755 | 0.027755 | 0.0 | 2.64 Comm | 0.029654 | 0.029654 | 0.029654 | 0.0 | 2.82 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.10 Other | | 0.09319 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 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 : 1378872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378872 -389.39457 -389.39457 -67.286086 -40.728133 1.5457388 -162.67586 -389.39457 0 1378900 -389.39474 -389.39474 -9.5373263 -6.790881 -12.159771 -9.661327 -389.39474 0 1379000 -389.39477 -389.39477 -0.086169394 -0.061355126 -0.049472828 -0.14768023 -389.39477 0 1379100 -389.39477 -389.39477 -0.14371997 -0.20032154 -0.22423948 -0.0065988807 -389.39477 0 1379200 -389.39477 -389.39477 -0.093854187 -0.055166026 -0.17512077 -0.051275761 -389.39477 0 1379300 -389.39477 -389.39477 0.0011934881 0.020907021 -0.03706654 0.019739984 -389.39477 0 1379400 -389.39477 -389.39477 -0.0041848865 0.018510467 -0.017228417 -0.013836709 -389.39477 0 1379500 -389.39477 -389.39477 -0.023471561 -0.024807921 -0.018844717 -0.026762046 -389.39477 0 1379523 -389.39477 -389.39477 0.0010040923 -0.00036251817 0.0041869299 -0.00081213484 -389.39477 0 Loop time of 0.717763 on 1 procs for 651 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 = -389.394571806 -389.394771052 -389.394771052 Force two-norm initial, final = 0.203641 9.64442e-06 Force max component initial, final = 0.196108 5.04653e-06 Final line search alpha, max atom move = 1 5.04653e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60866 | 0.60866 | 0.60866 | 0.0 | 84.80 Neigh | 0.02258 | 0.02258 | 0.02258 | 0.0 | 3.15 Comm | 0.020813 | 0.020813 | 0.020813 | 0.0 | 2.90 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.09 Other | | 0.0649 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 1379523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379523 -389.38784 -389.38784 -24.088928 -16.906095 14.55537 -69.916059 -389.38784 0 1379600 -389.38788 -389.38788 -0.65655135 0.88907334 -3.1273941 0.26866675 -389.38788 0 1379700 -389.38788 -389.38788 0.19324349 -0.22542148 0.50386451 0.30128745 -389.38788 0 1379800 -389.38788 -389.38788 -0.010473633 -0.099214994 0.1322351 -0.064441002 -389.38788 0 1379900 -389.38788 -389.38788 -9.8731401e-05 -0.00011226796 0.000232439 -0.00041636524 -389.38788 0 1380000 -389.38788 -389.38788 1.8135913e-05 9.6768175e-06 5.8323903e-05 -1.359298e-05 -389.38788 0 1380100 -389.38788 -389.38788 6.8111351e-06 6.0998128e-06 1.1141549e-05 3.192043e-06 -389.38788 0 1380200 -389.38788 -389.38788 -2.4794473e-08 -2.5756247e-08 -2.4966111e-08 -2.3661061e-08 -389.38788 0 1380292 -389.38788 -389.38788 9.2505391e-09 1.5211118e-08 8.7869575e-09 3.7535422e-09 -389.38788 0 Loop time of 0.760464 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387837089 -389.387882894 -389.387882894 Force two-norm initial, final = 0.0912687 2.23461e-11 Force max component initial, final = 0.0842753 1.83346e-11 Final line search alpha, max atom move = 1 1.83346e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66384 | 0.66384 | 0.66384 | 0.0 | 87.29 Neigh | 0.0063219 | 0.0063219 | 0.0063219 | 0.0 | 0.83 Comm | 0.021125 | 0.021125 | 0.021125 | 0.0 | 2.78 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.10 Other | | 0.06825 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 1380292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380292 -389.36159 -389.36159 23.81157 12.314015 28.123399 30.997297 -389.36159 0 1380300 -389.36182 -389.36182 25.850012 60.403706 -0.84717785 17.99351 -389.36182 0 1380400 -389.36186 -389.36186 0.23499133 0.55415091 0.2361079 -0.085284814 -389.36186 0 1380500 -389.36186 -389.36186 0.45180101 0.58579945 0.42848156 0.34112203 -389.36186 0 1380600 -389.36186 -389.36186 0.23370428 0.23114361 0.26200594 0.20796331 -389.36186 0 1380700 -389.36186 -389.36186 0.0051225396 0.008414562 0.0064718308 0.00048122593 -389.36186 0 1380800 -389.36186 -389.36186 0.0034192089 0.0040923296 0.0031253412 0.0030399558 -389.36186 0 1380900 -389.36186 -389.36186 3.0533892e-08 -6.6099449e-06 1.58219e-05 -9.1203531e-06 -389.36186 0 1381000 -389.36186 -389.36186 -2.0774137e-10 -3.818653e-07 1.308504e-07 2.5039167e-07 -389.36186 0 1381100 -389.36186 -389.36186 6.3228437e-09 8.1052581e-09 9.151801e-09 1.711472e-09 -389.36186 0 1381139 -389.36186 -389.36186 7.01357e-09 -3.331272e-09 2.7094954e-08 -2.7229723e-09 -389.36186 0 Loop time of 0.888957 on 1 procs for 847 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 = -389.361592565 -389.361858774 -389.361858774 Force two-norm initial, final = 0.0783292 3.33132e-11 Force max component initial, final = 0.0373622 3.26591e-11 Final line search alpha, max atom move = 1 3.26591e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7777 | 0.7777 | 0.7777 | 0.0 | 87.48 Neigh | 0.004344 | 0.004344 | 0.004344 | 0.0 | 0.49 Comm | 0.024471 | 0.024471 | 0.024471 | 0.0 | 2.75 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.10 Other | | 0.08136 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 1381139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381139 -389.31822 -389.31822 73.929444 47.5418 40.393499 133.85303 -389.31822 0 1381200 -389.31908 -389.31908 13.410154 13.233436 13.883387 13.113639 -389.31908 0 1381300 -389.31909 -389.31909 0.17020863 0.20408411 -0.31516878 0.62171057 -389.31909 0 1381400 -389.31909 -389.31909 0.032274668 0.18547308 0.053795494 -0.14244457 -389.31909 0 1381500 -389.31909 -389.31909 -0.00075966839 -0.001016519 -0.0006182917 -0.00064419445 -389.31909 0 1381600 -389.31909 -389.31909 -2.4525473e-06 -0.0002110697 0.00022105568 -1.7343624e-05 -389.31909 0 1381700 -389.31909 -389.31909 4.730848e-09 -1.9382545e-07 1.3129193e-07 7.6726065e-08 -389.31909 0 1381747 -389.31909 -389.31909 1.2823423e-08 1.1338667e-08 1.0852827e-08 1.6278777e-08 -389.31909 0 Loop time of 0.667931 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31822165 -389.319091965 -389.319091965 Force two-norm initial, final = 0.201143 4.77589e-11 Force max component initial, final = 0.161347 1.96221e-11 Final line search alpha, max atom move = 1 1.96221e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5678 | 0.5678 | 0.5678 | 0.0 | 85.01 Neigh | 0.020183 | 0.020183 | 0.020183 | 0.0 | 3.02 Comm | 0.019234 | 0.019234 | 0.019234 | 0.0 | 2.88 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.10 Other | | 0.05991 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1381747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381747 -389.26242 -389.26242 122.83745 86.627536 49.603413 232.28139 -389.26242 0 1381800 -389.26417 -389.26417 -9.8982506 -11.207651 -4.0575206 -14.42958 -389.26417 0 1381900 -389.26422 -389.26422 1.671396 1.1741581 5.8442465 -2.0042167 -389.26422 0 1382000 -389.26423 -389.26423 1.5155993 1.7127218 0.16276943 2.6713067 -389.26423 0 1382100 -389.26423 -389.26423 5.3622773 7.1676815 3.8924034 5.0267471 -389.26423 0 1382200 -389.26423 -389.26423 -0.014629641 -0.057663104 0.30016991 -0.28639573 -389.26423 0 1382300 -389.26423 -389.26423 -0.0088168635 -0.0041779894 0.0033932275 -0.025665829 -389.26423 0 1382400 -389.26423 -389.26423 -4.474382e-05 -0.00014317692 0.00061369963 -0.00060475417 -389.26423 0 1382500 -389.26423 -389.26423 -4.0528813e-07 -2.4260706e-06 1.3398091e-06 -1.2960292e-07 -389.26423 0 1382600 -389.26423 -389.26423 -6.5392404e-10 -9.3547988e-10 -2.0126993e-09 9.864071e-10 -389.26423 0 1382608 -389.26423 -389.26423 -5.4290802e-10 -8.9968661e-10 -1.70451e-09 9.7547254e-10 -389.26423 0 Loop time of 0.930125 on 1 procs for 861 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262423358 -389.264228739 -389.264228739 Force two-norm initial, final = 0.329341 6.61799e-12 Force max component initial, final = 0.280037 2.05551e-12 Final line search alpha, max atom move = 1 2.05551e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78592 | 0.78592 | 0.78592 | 0.0 | 84.50 Neigh | 0.034033 | 0.034033 | 0.034033 | 0.0 | 3.66 Comm | 0.026998 | 0.026998 | 0.026998 | 0.0 | 2.90 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.10 Other | | 0.08207 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382608 -389.20063 -389.20063 168.97698 131.59948 54.878332 320.45311 -389.20063 0 1382700 -389.20352 -389.20352 1.0499757 1.5002459 0.85737747 0.79230363 -389.20352 0 1382800 -389.20358 -389.20358 0.30914601 0.3262853 0.56510118 0.036051544 -389.20358 0 1382900 -389.20358 -389.20358 0.29904817 0.60703059 0.14315148 0.14696244 -389.20358 0 1383000 -389.20358 -389.20358 -0.040178562 -0.41604543 0.41706653 -0.12155678 -389.20358 0 1383100 -389.20358 -389.20358 -0.00075335155 -0.004148573 0.0021420879 -0.00025356952 -389.20358 0 1383200 -389.20358 -389.20358 -3.2316063e-05 -3.029462e-05 -5.0406754e-05 -1.6246816e-05 -389.20358 0 1383300 -389.20358 -389.20358 -3.4071687e-06 -1.0612677e-05 1.4351098e-06 -1.0439394e-06 -389.20358 0 1383400 -389.20358 -389.20358 3.2362146e-09 -1.7874283e-09 -1.8951379e-08 3.0447451e-08 -389.20358 0 1383424 -389.20358 -389.20358 1.1798515e-08 5.644003e-09 2.0183464e-08 9.5680769e-09 -389.20358 0 Loop time of 0.912561 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.200629254 -389.203582378 -389.203582378 Force two-norm initial, final = 0.448376 3.53159e-11 Force max component initial, final = 0.386437 2.43502e-11 Final line search alpha, max atom move = 1 2.43502e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76897 | 0.76897 | 0.76897 | 0.0 | 84.27 Neigh | 0.036774 | 0.036774 | 0.036774 | 0.0 | 4.03 Comm | 0.026084 | 0.026084 | 0.026084 | 0.0 | 2.86 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.10 Other | | 0.07968 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1383424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383424 -389.14002 -389.14002 209.30837 179.94751 55.773075 392.20454 -389.14002 0 1383500 -389.14401 -389.14401 44.743503 13.69661 76.38434 44.149559 -389.14401 0 1383600 -389.14412 -389.14412 1.7564451 1.8291739 -0.65087705 4.0910386 -389.14412 0 1383700 -389.14412 -389.14412 1.442141 2.736788 2.3559519 -0.76631704 -389.14412 0 1383800 -389.14412 -389.14412 0.20253366 0.095369181 0.18003774 0.33219405 -389.14412 0 1383900 -389.14412 -389.14412 0.1214843 0.04265329 0.17225398 0.14954564 -389.14412 0 1384000 -389.14412 -389.14412 0.075217095 0.098130472 0.13809017 -0.010569361 -389.14412 0 1384100 -389.14412 -389.14412 0.023339365 0.0046634017 0.020240876 0.045113816 -389.14412 0 1384200 -389.14412 -389.14412 -0.022521017 -0.025550869 -0.020951672 -0.021060508 -389.14412 0 1384300 -389.14412 -389.14412 9.1493066e-05 8.2062031e-05 9.3197628e-05 9.9219539e-05 -389.14412 0 1384400 -389.14412 -389.14412 -3.4263535e-08 3.4251606e-07 -6.173349e-07 1.7202823e-07 -389.14412 0 1384500 -389.14412 -389.14412 1.9509039e-09 -2.2116092e-09 1.103986e-08 -2.9755393e-09 -389.14412 0 1384600 -389.14412 -389.14412 -2.0306056e-08 -1.4147794e-08 -1.0237063e-08 -3.6533312e-08 -389.14412 0 1384613 -389.14412 -389.14412 -5.9060877e-09 -1.8417793e-08 6.5256998e-09 -5.8261701e-09 -389.14412 0 Loop time of 1.25895 on 1 procs for 1189 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 = -389.140015564 -389.144120435 -389.144120435 Force two-norm initial, final = 0.549775 2.48881e-11 Force max component initial, final = 0.473142 2.22287e-11 Final line search alpha, max atom move = 1 2.22287e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0678 | 1.0678 | 1.0678 | 0.0 | 84.82 Neigh | 0.043409 | 0.043409 | 0.043409 | 0.0 | 3.45 Comm | 0.036066 | 0.036066 | 0.036066 | 0.0 | 2.86 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.10 Other | | 0.1102 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384613 -389.18311 -389.18311 -200.74729 -73.608879 -147.35883 -381.27417 -389.18311 0 1384700 -389.18574 -389.18574 40.986078 -9.8689427 7.8067745 125.0204 -389.18574 0 1384800 -389.18582 -389.18582 -0.19426502 2.2681293 -3.0844458 0.23352145 -389.18582 0 1384900 -389.18582 -389.18582 0.0085262802 -0.024704204 0.076079496 -0.025796451 -389.18582 0 1385000 -389.18582 -389.18582 0.0022687343 0.011600274 0.0015728599 -0.0063669311 -389.18582 0 1385100 -389.18582 -389.18582 6.4077998e-07 1.5891454e-07 6.5265104e-07 1.1107744e-06 -389.18582 0 1385200 -389.18582 -389.18582 2.5547391e-08 6.3409495e-08 5.2276118e-08 -3.9043441e-08 -389.18582 0 1385240 -389.18582 -389.18582 -2.0592209e-09 -1.6813252e-08 2.4991708e-08 -1.4356118e-08 -389.18582 0 Loop time of 0.685061 on 1 procs for 627 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 = -389.183113172 -389.185816922 -389.185816922 Force two-norm initial, final = 0.514532 4.29112e-11 Force max component initial, final = 0.460184 3.01512e-11 Final line search alpha, max atom move = 1 3.01512e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56923 | 0.56923 | 0.56923 | 0.0 | 83.09 Neigh | 0.036371 | 0.036371 | 0.036371 | 0.0 | 5.31 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 2.95 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.10 Other | | 0.05844 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385240 -389.12725 -389.12725 216.70009 198.16097 43.571484 408.36782 -389.12725 0 1385300 -389.13101 -389.13101 -39.137988 -37.123309 -4.2255797 -76.065075 -389.13101 0 1385400 -389.13123 -389.13123 -0.45088364 -0.97859041 -0.029799546 -0.34426097 -389.13123 0 1385500 -389.13124 -389.13124 -0.39232282 -1.6260866 0.19033915 0.25877896 -389.13124 0 1385600 -389.13124 -389.13124 -0.0128753 -0.16529715 0.087572829 0.039098421 -389.13124 0 1385700 -389.13124 -389.13124 -0.0099117224 0.024310686 -0.037119639 -0.016926214 -389.13124 0 1385800 -389.13124 -389.13124 -0.0013990025 -0.0031233258 0.00030587218 -0.001379554 -389.13124 0 1385900 -389.13124 -389.13124 -0.00027700511 -0.00019752758 -0.00040468121 -0.00022880653 -389.13124 0 1386000 -389.13124 -389.13124 7.3112679e-07 7.6139685e-07 7.5028991e-07 6.816936e-07 -389.13124 0 1386100 -389.13124 -389.13124 3.5505038e-10 -6.7074283e-09 -3.0353936e-08 3.8126515e-08 -389.13124 0 1386200 -389.13124 -389.13124 -7.7777901e-10 -2.4017516e-09 -1.6728485e-09 1.741263e-09 -389.13124 0 1386237 -389.13124 -389.13124 -6.308391e-10 -1.9138688e-09 6.3298418e-10 -6.1163266e-10 -389.13124 0 Loop time of 1.08679 on 1 procs for 997 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 = -389.127246361 -389.13123816 -389.13123816 Force two-norm initial, final = 0.571395 3.52362e-12 Force max component initial, final = 0.492668 2.30991e-12 Final line search alpha, max atom move = 1 2.30991e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91807 | 0.91807 | 0.91807 | 0.0 | 84.48 Neigh | 0.040313 | 0.040313 | 0.040313 | 0.0 | 3.71 Comm | 0.031642 | 0.031642 | 0.031642 | 0.0 | 2.91 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.10 Other | | 0.09547 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 89 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 : 1386237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386237 -389.08201 -389.08201 232.59748 228.05081 38.269244 431.47239 -389.08201 0 1386300 -389.08604 -389.08604 -10.738097 1.3790908 -22.000692 -11.592688 -389.08604 0 1386400 -389.0863 -389.0863 -1.4497274 -2.3404748 -2.2729955 0.2642881 -389.0863 0 1386500 -389.08631 -389.08631 0.089492133 -0.20717342 0.0079973774 0.46765244 -389.08631 0 1386600 -389.08631 -389.08631 -0.0073218351 0.53116628 -0.19005824 -0.36307354 -389.08631 0 1386700 -389.08631 -389.08631 0.0020912014 -0.00019471887 0.0023304156 0.0041379075 -389.08631 0 1386800 -389.08631 -389.08631 5.6782498e-05 -0.00039680818 0.00072741308 -0.00016025741 -389.08631 0 1386900 -389.08631 -389.08631 1.1430343e-06 -9.8843283e-06 1.1292882e-05 2.0205488e-06 -389.08631 0 1387000 -389.08631 -389.08631 1.3179497e-07 -3.4791789e-07 5.9726835e-07 1.4603446e-07 -389.08631 0 1387061 -389.08631 -389.08631 -3.9266357e-08 -3.8864961e-08 -5.2575804e-08 -2.6358307e-08 -389.08631 0 Loop time of 0.881726 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082014788 -389.086305914 -389.086305914 Force two-norm initial, final = 0.609407 9.46923e-11 Force max component initial, final = 0.520809 6.35134e-11 Final line search alpha, max atom move = 1 6.35134e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74867 | 0.74867 | 0.74867 | 0.0 | 84.91 Neigh | 0.028554 | 0.028554 | 0.028554 | 0.0 | 3.24 Comm | 0.025364 | 0.025364 | 0.025364 | 0.0 | 2.88 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.11 Other | | 0.07801 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1387061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387061 -389.04966 -389.04966 229.22864 237.84567 30.743692 419.09656 -389.04966 0 1387100 -389.05311 -389.05311 -69.903039 -126.55781 -42.232028 -40.919278 -389.05311 0 1387200 -389.05351 -389.05351 2.218531 2.5080195 1.9663555 2.181218 -389.05351 0 1387300 -389.05353 -389.05353 -0.014000289 0.29459979 -0.44714934 0.11054868 -389.05353 0 1387400 -389.05353 -389.05353 0.071311801 0.11801759 0.23083612 -0.13491831 -389.05353 0 1387500 -389.05353 -389.05353 -0.12631718 -0.033623965 -0.52134688 0.17601931 -389.05353 0 1387600 -389.05353 -389.05353 0.0038025929 0.0031209745 -0.036016468 0.044303272 -389.05353 0 1387700 -389.05353 -389.05353 -0.00013250962 -0.00015027601 -0.00014371828 -0.00010353458 -389.05353 0 1387800 -389.05353 -389.05353 -9.9746011e-08 -2.6504905e-06 3.0508808e-06 -6.9962836e-07 -389.05353 0 1387900 -389.05353 -389.05353 -3.309094e-07 -2.9766806e-07 -3.8334216e-07 -3.1171796e-07 -389.05353 0 1388000 -389.05353 -389.05353 -3.9307714e-10 2.3344642e-10 -2.4898066e-09 1.0771288e-09 -389.05353 0 1388051 -389.05353 -389.05353 6.5350173e-09 6.3477792e-09 7.0172064e-09 6.2400662e-09 -389.05353 0 Loop time of 1.07836 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 = -389.049658749 -389.053534546 -389.053534546 Force two-norm initial, final = 0.598024 1.37512e-11 Force max component initial, final = 0.506162 8.48212e-12 Final line search alpha, max atom move = 1 8.48212e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90857 | 0.90857 | 0.90857 | 0.0 | 84.25 Neigh | 0.043494 | 0.043494 | 0.043494 | 0.0 | 4.03 Comm | 0.031203 | 0.031203 | 0.031203 | 0.0 | 2.89 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.09 Other | | 0.09387 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 89 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 : 1388051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388051 -389.02991 -389.02991 204.76288 221.8152 22.413439 370.06001 -389.02991 0 1388100 -389.03254 -389.03254 11.249243 11.775518 20.9703 1.0019118 -389.03254 0 1388200 -389.03273 -389.03273 -1.0651907 -1.0294499 -1.8875059 -0.27861631 -389.03273 0 1388300 -389.03273 -389.03273 -1.2332221 -1.9287415 -0.69888029 -1.0720445 -389.03273 0 1388400 -389.03273 -389.03273 -0.89894989 -1.7435697 -0.95244881 -0.00083117328 -389.03273 0 1388500 -389.03273 -389.03273 0.00029200451 0.016922661 -0.033504114 0.017457466 -389.03273 0 1388600 -389.03273 -389.03273 -0.00041656963 -0.00037872942 -0.00042777848 -0.000443201 -389.03273 0 1388700 -389.03273 -389.03273 -4.3762519e-06 3.5116507e-05 -1.8114891e-05 -3.0130372e-05 -389.03273 0 1388800 -389.03273 -389.03273 -2.1855703e-08 -2.6791827e-08 -3.9905538e-08 1.1302558e-09 -389.03273 0 1388900 -389.03273 -389.03273 -1.5067048e-09 -1.144297e-09 -9.1339594e-10 -2.4624215e-09 -389.03273 0 1388913 -389.03273 -389.03273 -1.0698607e-10 -2.8425534e-10 -9.8001024e-12 -2.6902755e-11 -389.03273 0 Loop time of 0.959748 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029910641 -389.03273437 -389.03273437 Force two-norm initial, final = 0.532805 9.52416e-13 Force max component initial, final = 0.447198 3.64689e-13 Final line search alpha, max atom move = 1 3.64689e-13 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81298 | 0.81298 | 0.81298 | 0.0 | 84.71 Neigh | 0.033949 | 0.033949 | 0.033949 | 0.0 | 3.54 Comm | 0.027439 | 0.027439 | 0.027439 | 0.0 | 2.86 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.09 Other | | 0.08428 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1388913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388913 -389.02022 -389.02022 160.79491 178.82436 14.23736 289.323 -389.02022 0 1389000 -389.02173 -389.02173 -2.4530191 -4.8305581 0.42944633 -2.9579456 -389.02173 0 1389100 -389.02176 -389.02176 -0.57783469 -1.5452132 0.59159693 -0.77988782 -389.02176 0 1389200 -389.02176 -389.02176 -0.52020982 -0.41587915 -1.0870716 -0.057678722 -389.02176 0 1389300 -389.02177 -389.02177 -0.10109117 0.063357577 -0.17348659 -0.19314449 -389.02177 0 1389400 -389.02177 -389.02177 -0.014746939 -0.03091454 -0.0040352036 -0.0092910739 -389.02177 0 1389500 -389.02177 -389.02177 -0.0079302761 -0.0071606041 -0.0065950126 -0.010035212 -389.02177 0 1389600 -389.02177 -389.02177 -0.0045568559 -0.001416244 -0.0083160726 -0.0039382513 -389.02177 0 1389700 -389.02177 -389.02177 1.9065874e-07 -5.9509317e-07 -2.2644681e-06 3.4315375e-06 -389.02177 0 1389800 -389.02177 -389.02177 -1.2924266e-08 9.2789167e-08 -1.3961706e-07 8.0550898e-09 -389.02177 0 1389855 -389.02177 -389.02177 6.741265e-09 1.6916271e-08 9.7500079e-09 -6.4424845e-09 -389.02177 0 Loop time of 1.06315 on 1 procs for 942 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020222343 -389.021765021 -389.021765021 Force two-norm initial, final = 0.41819 2.55379e-11 Force max component initial, final = 0.349812 2.0458e-11 Final line search alpha, max atom move = 1 2.0458e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89515 | 0.89515 | 0.89515 | 0.0 | 84.20 Neigh | 0.042326 | 0.042326 | 0.042326 | 0.0 | 3.98 Comm | 0.030732 | 0.030732 | 0.030732 | 0.0 | 2.89 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.10 Other | | 0.09374 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389855 -389.01747 -389.01747 104.86859 115.93449 7.2453942 191.42587 -389.01747 0 1389900 -389.01794 -389.01794 -0.92547144 -1.568595 -1.6127323 0.40491301 -389.01794 0 1390000 -389.018 -389.018 -1.7372762 -0.28462052 -2.6290226 -2.2981855 -389.018 0 1390100 -389.018 -389.018 -2.2396821 -1.0541638 -4.3304432 -1.3344395 -389.018 0 1390200 -389.018 -389.018 -1.8983447 -2.1017637 -3.183096 -0.41017442 -389.018 0 1390300 -389.01801 -389.01801 0.55400652 0.83767972 0.83541224 -0.01107239 -389.01801 0 1390400 -389.01801 -389.01801 0.28812085 0.1707902 0.15729291 0.53627943 -389.01801 0 1390500 -389.01801 -389.01801 0.099360807 0.30805201 0.074115133 -0.084084716 -389.01801 0 1390600 -389.01801 -389.01801 0.029656638 0.032560682 0.027123675 0.029285558 -389.01801 0 1390700 -389.01801 -389.01801 -0.00040761894 -0.0018628127 0.0029524763 -0.0023125204 -389.01801 0 1390800 -389.01801 -389.01801 5.3222804e-06 1.5473601e-05 -3.7173207e-05 3.7666448e-05 -389.01801 0 1390900 -389.01801 -389.01801 -6.7434362e-08 -9.1473348e-08 2.1143914e-07 -3.2226888e-07 -389.01801 0 1390958 -389.01801 -389.01801 1.9143553e-09 1.4201052e-08 -9.3852765e-09 9.2729038e-10 -389.01801 0 Loop time of 1.20977 on 1 procs for 1103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01747491 -389.018007858 -389.018007858 Force two-norm initial, final = 0.273646 4.24717e-11 Force max component initial, final = 0.231539 1.71794e-11 Final line search alpha, max atom move = 1 1.71794e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0275 | 1.0275 | 1.0275 | 0.0 | 84.93 Neigh | 0.040461 | 0.040461 | 0.040461 | 0.0 | 3.34 Comm | 0.034487 | 0.034487 | 0.034487 | 0.0 | 2.85 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.10 Other | | 0.1059 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1390958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390958 -389.01953 -389.01953 42.437198 40.475936 1.0304888 85.805169 -389.01953 0 1391000 -389.01957 -389.01957 3.4311688 4.433977 1.2922285 4.5673009 -389.01957 0 1391100 -389.01958 -389.01958 0.2167465 0.23528097 -0.32495117 0.73990972 -389.01958 0 1391200 -389.01958 -389.01958 0.00011288792 -0.00088681564 -0.0014317147 0.0026571941 -389.01958 0 1391300 -389.01958 -389.01958 -0.00025494926 -0.00052557107 -0.00138555 0.0011462733 -389.01958 0 1391400 -389.01958 -389.01958 -1.5652243e-06 -2.6097157e-06 1.9991484e-06 -4.0851056e-06 -389.01958 0 1391500 -389.01958 -389.01958 -1.0035421e-08 -1.3916793e-08 3.6006158e-09 -1.9790086e-08 -389.01958 0 1391600 -389.01958 -389.01958 1.8986024e-09 -6.6179688e-10 3.945625e-09 2.411979e-09 -389.01958 0 1391607 -389.01958 -389.01958 -1.3244827e-10 -9.7799239e-11 -9.9837147e-10 6.9882591e-10 -389.01958 0 Loop time of 0.687526 on 1 procs for 649 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 = -389.019533747 -389.01958171 -389.01958171 Force two-norm initial, final = 0.11517 1.83767e-12 Force max component initial, final = 0.10381 1.20802e-12 Final line search alpha, max atom move = 1 1.20802e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59868 | 0.59868 | 0.59868 | 0.0 | 87.08 Neigh | 0.0081198 | 0.0081198 | 0.0081198 | 0.0 | 1.18 Comm | 0.018835 | 0.018835 | 0.018835 | 0.0 | 2.74 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.10 Other | | 0.06107 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 Dangerous builds = 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 : 1391607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391607 -389.02569 -389.02569 -21.289086 -38.343366 -3.8393234 -21.684569 -389.02569 0 1391700 -389.02584 -389.02584 -1.1454656 -1.9237808 -1.1328865 -0.37972938 -389.02584 0 1391800 -389.02584 -389.02584 -0.51620502 -0.15948866 -0.85382043 -0.53530598 -389.02584 0 1391900 -389.02584 -389.02584 -0.45818487 -0.30306672 -0.60721295 -0.46427493 -389.02584 0 1392000 -389.02584 -389.02584 0.13877575 0.39344404 0.18674302 -0.16385981 -389.02584 0 1392100 -389.02584 -389.02584 0.53867426 0.43769056 0.56799893 0.61033328 -389.02584 0 1392200 -389.02584 -389.02584 -0.012648067 -0.012997297 -0.017547531 -0.007399373 -389.02584 0 1392300 -389.02584 -389.02584 -0.0050273237 -0.0050951719 -0.004738062 -0.0052487371 -389.02584 0 1392400 -389.02584 -389.02584 4.8325757e-05 5.1829017e-05 4.5692373e-05 4.7455882e-05 -389.02584 0 1392500 -389.02584 -389.02584 2.8047028e-08 2.8059511e-08 5.2922496e-08 3.159076e-09 -389.02584 0 1392502 -389.02584 -389.02584 -4.2688032e-08 -3.650404e-08 -3.0365765e-08 -6.1194291e-08 -389.02584 0 Loop time of 0.970525 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025691554 -389.025841666 -389.025841666 Force two-norm initial, final = 0.0633903 9.42356e-11 Force max component initial, final = 0.046393 7.40393e-11 Final line search alpha, max atom move = 1 7.40393e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85338 | 0.85338 | 0.85338 | 0.0 | 87.93 Neigh | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.16 Comm | 0.02635 | 0.02635 | 0.02635 | 0.0 | 2.72 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.10 Other | | 0.08801 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1392502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392502 -389.03666 -389.03666 -82.102474 -112.24804 -7.3426542 -126.71673 -389.03666 0 1392600 -389.03743 -389.03743 2.0979138 -0.051925001 1.2645571 5.0811092 -389.03743 0 1392700 -389.03744 -389.03744 0.46842564 0.76054058 0.46968451 0.17505181 -389.03744 0 1392800 -389.03744 -389.03744 0.58398762 0.41648157 0.95926592 0.37621537 -389.03744 0 1392900 -389.03744 -389.03744 -0.17137985 -0.18068287 -0.18289395 -0.15056272 -389.03744 0 1393000 -389.03744 -389.03744 -0.0039476401 -0.0043047811 -0.0033630436 -0.0041750956 -389.03744 0 1393100 -389.03744 -389.03744 -1.3685212e-06 -2.1828868e-06 -2.5609877e-05 2.36872e-05 -389.03744 0 1393200 -389.03744 -389.03744 -1.6339673e-06 -1.5342461e-06 -1.7945179e-06 -1.5731378e-06 -389.03744 0 1393300 -389.03744 -389.03744 -6.4943571e-09 -5.4796383e-09 -5.9327332e-09 -8.0706998e-09 -389.03744 0 1393306 -389.03744 -389.03744 -1.4847348e-09 9.4568929e-09 -2.3967087e-09 -1.1514389e-08 -389.03744 0 Loop time of 0.850636 on 1 procs for 804 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 = -389.036662993 -389.037441136 -389.037441136 Force two-norm initial, final = 0.215511 1.96615e-11 Force max component initial, final = 0.153307 1.39302e-11 Final line search alpha, max atom move = 1 1.39302e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72718 | 0.72718 | 0.72718 | 0.0 | 85.49 Neigh | 0.024738 | 0.024738 | 0.024738 | 0.0 | 2.91 Comm | 0.023984 | 0.023984 | 0.023984 | 0.0 | 2.82 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.10 Other | | 0.07376 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1393306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393306 -389.05424 -389.05424 -136.29754 -174.26203 -10.913578 -223.71701 -389.05424 0 1393400 -389.05597 -389.05597 -4.208848 -4.4650358 -3.9313191 -4.2301891 -389.05597 0 1393500 -389.056 -389.056 -0.024310632 -0.77161326 0.70865301 -0.0099716429 -389.056 0 1393600 -389.056 -389.056 -0.31191537 -0.46087499 -0.15706792 -0.3178032 -389.056 0 1393700 -389.056 -389.056 -0.065322869 -0.1280779 0.0069808247 -0.07487153 -389.056 0 1393800 -389.056 -389.056 -0.0023301615 -0.0021520848 -0.0021117074 -0.0027266925 -389.056 0 1393900 -389.056 -389.056 -0.019033437 -0.015324368 -0.023971921 -0.017804023 -389.056 0 1394000 -389.056 -389.056 -0.00013267828 -0.00015798068 -0.00013718738 -0.00010286677 -389.056 0 1394100 -389.056 -389.056 7.4007547e-07 1.1397088e-06 3.1401562e-07 7.6650203e-07 -389.056 0 1394200 -389.056 -389.056 -3.7586347e-09 -7.9300098e-09 -4.1641827e-08 3.8295933e-08 -389.056 0 1394266 -389.056 -389.056 3.1482432e-09 3.6305459e-09 3.97661e-09 1.8375736e-09 -389.056 0 Loop time of 1.08025 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.054235407 -389.05600493 -389.05600493 Force two-norm initial, final = 0.35656 8.00939e-12 Force max component initial, final = 0.2706 4.80756e-12 Final line search alpha, max atom move = 1 4.80756e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90424 | 0.90424 | 0.90424 | 0.0 | 83.71 Neigh | 0.047683 | 0.047683 | 0.047683 | 0.0 | 4.41 Comm | 0.031862 | 0.031862 | 0.031862 | 0.0 | 2.95 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.10 Other | | 0.09519 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394266 -389.08056 -389.08056 -180.21726 -217.96295 -15.628464 -307.06035 -389.08056 0 1394300 -389.08313 -389.08313 4.0917388 16.335574 -0.36508977 -3.6952676 -389.08313 0 1394400 -389.08341 -389.08341 1.8436771 4.0761634 -0.061828036 1.516696 -389.08341 0 1394500 -389.08341 -389.08341 1.5504186 1.1129483 2.472146 1.0661616 -389.08341 0 1394600 -389.08341 -389.08341 0.65311531 0.73702725 0.19636621 1.0259525 -389.08341 0 1394700 -389.08342 -389.08342 0.46823418 0.5841517 0.43193728 0.38861355 -389.08342 0 1394800 -389.08342 -389.08342 0.080664906 0.11919894 0.01245277 0.11034301 -389.08342 0 1394900 -389.08342 -389.08342 0.05491672 0.1699295 0.022565927 -0.027745265 -389.08342 0 1395000 -389.08342 -389.08342 0.32837813 0.38450027 0.33555542 0.2650787 -389.08342 0 1395100 -389.08342 -389.08342 -0.017185956 -0.021023299 -0.01577113 -0.014763439 -389.08342 0 1395200 -389.08342 -389.08342 1.2226896e-05 2.6888518e-05 1.0464955e-05 -6.7278301e-07 -389.08342 0 1395300 -389.08342 -389.08342 1.1171046e-06 -1.3103211e-05 6.5379295e-06 9.9165956e-06 -389.08342 0 1395400 -389.08342 -389.08342 -9.8866181e-09 -8.0469345e-09 -8.9010684e-09 -1.2711851e-08 -389.08342 0 1395436 -389.08342 -389.08342 -8.1782366e-10 -1.0252526e-09 1.565287e-09 -2.9935054e-09 -389.08342 0 Loop time of 1.31036 on 1 procs for 1170 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.080564302 -389.083419463 -389.083419463 Force two-norm initial, final = 0.471735 9.69912e-12 Force max component initial, final = 0.371279 3.61952e-12 Final line search alpha, max atom move = 1 3.61952e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1099 | 1.1099 | 1.1099 | 0.0 | 84.70 Neigh | 0.046616 | 0.046616 | 0.046616 | 0.0 | 3.56 Comm | 0.03742 | 0.03742 | 0.03742 | 0.0 | 2.86 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.10 Other | | 0.115 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1395436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395436 -389.11712 -389.11712 -210.91434 -239.13976 -21.770427 -371.83285 -389.11712 0 1395500 -389.12065 -389.12065 5.6383267 11.245735 9.0955093 -3.4262638 -389.12065 0 1395600 -389.12083 -389.12083 -0.17019793 -0.098353997 -0.24554957 -0.16669023 -389.12083 0 1395700 -389.12083 -389.12083 0.01423827 -0.10867667 0.36060452 -0.20921304 -389.12083 0 1395800 -389.12083 -389.12083 -0.13486885 -0.12482308 -0.096165892 -0.18361759 -389.12083 0 1395900 -389.12083 -389.12083 1.0469373e-05 0.0012128884 -0.00062401328 -0.00055746703 -389.12083 0 1396000 -389.12083 -389.12083 5.0230254e-07 -8.8711132e-07 1.6810295e-05 -1.4416276e-05 -389.12083 0 1396058 -389.12083 -389.12083 7.4790184e-06 7.5660266e-06 6.0496814e-06 8.8213472e-06 -389.12083 0 Loop time of 0.723958 on 1 procs for 622 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 = -389.117117736 -389.120826378 -389.120826378 Force two-norm initial, final = 0.55313 1.58457e-08 Force max component initial, final = 0.449396 1.06615e-08 Final line search alpha, max atom move = 1 1.06615e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59379 | 0.59379 | 0.59379 | 0.0 | 82.02 Neigh | 0.04617 | 0.04617 | 0.04617 | 0.0 | 6.38 Comm | 0.021608 | 0.021608 | 0.021608 | 0.0 | 2.98 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.10 Other | | 0.06149 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396058 -389.1636 -389.1636 -225.62632 -236.06641 -28.336263 -412.47628 -389.1636 0 1396100 -389.16726 -389.16726 49.443944 67.914968 -2.5738919 82.990756 -389.16726 0 1396200 -389.16764 -389.16764 6.6160244 12.019987 8.0135708 -0.18548429 -389.16764 0 1396300 -389.16764 -389.16764 0.082538258 0.12357333 0.013309541 0.1107319 -389.16764 0 1396400 -389.16765 -389.16765 0.23282405 0.25977744 0.20914184 0.22955287 -389.16765 0 1396500 -389.16765 -389.16765 0.046781675 0.046260288 0.0436369 0.050447836 -389.16765 0 1396600 -389.16765 -389.16765 -0.00011084189 -0.00068950936 -0.0019359553 0.002292939 -389.16765 0 1396700 -389.16765 -389.16765 -7.2296684e-05 -6.5371903e-05 -6.6604033e-05 -8.4914117e-05 -389.16765 0 1396800 -389.16765 -389.16765 -1.9084173e-07 -3.1025767e-09 -1.803012e-07 -3.8912141e-07 -389.16765 0 1396884 -389.16765 -389.16765 -5.6404987e-09 -1.5795741e-09 -7.8908217e-09 -7.4511001e-09 -389.16765 0 Loop time of 0.918325 on 1 procs for 826 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.16359526 -389.167645029 -389.167645029 Force two-norm initial, final = 0.594358 1.43544e-11 Force max component initial, final = 0.498268 9.52533e-12 Final line search alpha, max atom move = 1 9.52533e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77037 | 0.77037 | 0.77037 | 0.0 | 83.89 Neigh | 0.040137 | 0.040137 | 0.040137 | 0.0 | 4.37 Comm | 0.026532 | 0.026532 | 0.026532 | 0.0 | 2.89 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.10 Other | | 0.08024 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1396884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396884 -389.21725 -389.21725 -222.30188 -210.98927 -32.519787 -423.39659 -389.21725 0 1396900 -389.22026 -389.22026 48.131947 37.978109 70.984743 35.432989 -389.22026 0 1397000 -389.22096 -389.22096 -5.9732497 -9.9601175 1.8982889 -9.8579206 -389.22096 0 1397100 -389.22102 -389.22102 0.35038089 0.033440248 0.94102939 0.076673043 -389.22102 0 1397200 -389.22102 -389.22102 0.17786676 0.68252267 -0.016466299 -0.1324561 -389.22102 0 1397300 -389.22102 -389.22102 -0.27826597 -0.42239271 -0.53112346 0.11871826 -389.22102 0 1397400 -389.22102 -389.22102 0.0005281862 -0.0002818359 0.00028311733 0.0015832772 -389.22102 0 1397500 -389.22102 -389.22102 -8.3808978e-06 8.4515295e-05 -4.2781843e-05 -6.6876146e-05 -389.22102 0 1397600 -389.22102 -389.22102 4.721241e-05 5.1464688e-05 4.4983908e-05 4.5188635e-05 -389.22102 0 1397700 -389.22102 -389.22102 9.8471728e-10 -3.1659308e-10 4.3259858e-09 -1.0552409e-09 -389.22102 0 1397739 -389.22102 -389.22102 9.3130036e-10 -1.794213e-08 -3.1954347e-10 2.1055575e-08 -389.22102 0 Loop time of 0.959992 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 = -389.217248791 -389.221024624 -389.221024624 Force two-norm initial, final = 0.591405 3.60409e-11 Force max component initial, final = 0.511198 2.54237e-11 Final line search alpha, max atom move = 1 2.54237e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7967 | 0.7967 | 0.7967 | 0.0 | 82.99 Neigh | 0.05135 | 0.05135 | 0.05135 | 0.0 | 5.35 Comm | 0.028532 | 0.028532 | 0.028532 | 0.0 | 2.97 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.09 Other | | 0.08236 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 105 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397739 -389.27306 -389.27306 -203.46332 -171.89007 -33.043109 -405.4568 -389.27306 0 1397800 -389.27595 -389.27595 -37.527367 -26.780479 -61.016553 -24.785069 -389.27595 0 1397900 -389.2761 -389.2761 0.4309779 0.72391584 0.37873124 0.19028661 -389.2761 0 1398000 -389.2761 -389.2761 -0.29105009 -0.45963085 -0.0021305647 -0.41138885 -389.2761 0 1398100 -389.2761 -389.2761 0.068842548 0.028430914 0.18557183 -0.0074751001 -389.2761 0 1398200 -389.2761 -389.2761 -0.020454081 -0.013502112 0.042331107 -0.090191239 -389.2761 0 1398300 -389.2761 -389.2761 0.12669677 0.13258424 0.12418198 0.12332411 -389.2761 0 1398400 -389.2761 -389.2761 0.0044406764 -0.02989653 0.022430782 0.020787777 -389.2761 0 1398500 -389.2761 -389.2761 -0.03531534 -0.050321284 -0.025894806 -0.02972993 -389.2761 0 1398600 -389.2761 -389.2761 -2.1336925e-06 -1.6218286e-05 1.1914252e-05 -2.0970434e-06 -389.2761 0 1398700 -389.2761 -389.2761 1.8973058e-07 2.3133389e-07 1.6842399e-07 1.6943387e-07 -389.2761 0 1398748 -389.2761 -389.2761 -3.3227015e-09 -5.2482747e-09 -1.0233452e-09 -3.6964845e-09 -389.2761 0 Loop time of 1.1081 on 1 procs for 1009 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27305799 -389.276099761 -389.276099761 Force two-norm initial, final = 0.549919 9.69262e-12 Force max component initial, final = 0.489305 6.3312e-12 Final line search alpha, max atom move = 1 6.3312e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94401 | 0.94401 | 0.94401 | 0.0 | 85.19 Neigh | 0.035347 | 0.035347 | 0.035347 | 0.0 | 3.19 Comm | 0.03124 | 0.03124 | 0.03124 | 0.0 | 2.82 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.10 Other | | 0.09621 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1398748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398748 -389.32477 -389.32477 -173.97951 -129.39715 -29.535117 -363.00626 -389.32477 0 1398800 -389.32676 -389.32676 -9.7124968 -3.5138824 -19.614604 -6.0090043 -389.32676 0 1398900 -389.32688 -389.32688 -0.12131814 -0.14330135 -0.029262737 -0.19139033 -389.32688 0 1399000 -389.32688 -389.32688 -0.22234402 -0.17180508 -0.23766473 -0.25756226 -389.32688 0 1399100 -389.32688 -389.32688 0.030181786 0.028291649 0.043324188 0.018929523 -389.32688 0 1399200 -389.32688 -389.32688 3.354204e-06 3.0759681e-06 -2.4611195e-06 9.4477635e-06 -389.32688 0 1399300 -389.32688 -389.32688 -1.4498131e-09 2.4289745e-08 -2.862083e-08 -1.835456e-11 -389.32688 0 1399347 -389.32688 -389.32688 -1.4386328e-10 7.4866925e-09 -1.0036406e-10 -7.8179183e-09 -389.32688 0 Loop time of 0.645227 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324774022 -389.326884261 -389.326884261 Force two-norm initial, final = 0.479776 1.56691e-11 Force max component initial, final = 0.437895 9.43189e-12 Final line search alpha, max atom move = 1 9.43189e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54633 | 0.54633 | 0.54633 | 0.0 | 84.67 Neigh | 0.024327 | 0.024327 | 0.024327 | 0.0 | 3.77 Comm | 0.018309 | 0.018309 | 0.018309 | 0.0 | 2.84 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.10 Other | | 0.05547 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1399347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399347 -389.36617 -389.36617 -137.63421 -89.819501 -21.945367 -301.13776 -389.36617 0 1399400 -389.36728 -389.36728 0.60199436 3.2576062 -1.6672751 0.21565205 -389.36728 0 1399500 -389.36738 -389.36738 1.0198904 0.51197117 2.2393235 0.3083766 -389.36738 0 1399600 -389.36738 -389.36738 0.96994976 0.57309207 0.8710935 1.4656637 -389.36738 0 1399700 -389.36738 -389.36738 3.9532837 4.9442694 2.2184373 4.6971443 -389.36738 0 1399800 -389.36738 -389.36738 0.033167996 0.098122133 0.010414799 -0.0090329458 -389.36738 0 1399900 -389.36738 -389.36738 2.9659065e-05 -3.8448409e-05 5.6993414e-05 7.0432189e-05 -389.36738 0 1400000 -389.36738 -389.36738 4.1486853e-06 -4.0956853e-05 8.5503117e-06 4.4852597e-05 -389.36738 0 1400100 -389.36738 -389.36738 -6.263524e-08 -2.819039e-06 1.2780904e-06 1.3530429e-06 -389.36738 0 1400195 -389.36738 -389.36738 3.8749594e-09 3.1232883e-09 4.5467413e-10 8.0469158e-09 -389.36738 0 Loop time of 0.908615 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366167638 -389.367381952 -389.367381952 Force two-norm initial, final = 0.388907 1.78434e-11 Force max component initial, final = 0.363142 9.70495e-12 Final line search alpha, max atom move = 1 9.70495e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77917 | 0.77917 | 0.77917 | 0.0 | 85.75 Neigh | 0.024797 | 0.024797 | 0.024797 | 0.0 | 2.73 Comm | 0.025209 | 0.025209 | 0.025209 | 0.0 | 2.77 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.10 Other | | 0.07842 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1400195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400195 -389.39213 -389.39213 -97.909038 -57.35398 -11.113119 -225.26001 -389.39213 0 1400200 -389.39234 -389.39234 -12.21206 -61.713571 -146.06281 171.1402 -389.39234 0 1400300 -389.39265 -389.39265 -2.9497374 -3.0285373 -2.1774334 -3.6432416 -389.39265 0 1400400 -389.39265 -389.39265 -0.288217 -0.67053581 -0.23588458 0.041769377 -389.39265 0 1400453 -389.39265 -389.39265 0.066302317 0.082000457 0.064956007 0.051950487 -389.39265 0 Loop time of 0.321241 on 1 procs for 258 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 = -389.392129875 -389.3926499 -389.3926499 Force two-norm initial, final = 0.284811 0.000170676 Force max component initial, final = 0.271573 9.88379e-05 Final line search alpha, max atom move = 1 9.88379e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25678 | 0.25678 | 0.25678 | 0.0 | 79.93 Neigh | 0.027022 | 0.027022 | 0.027022 | 0.0 | 8.41 Comm | 0.010037 | 0.010037 | 0.010037 | 0.0 | 3.12 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.09 Other | | 0.02706 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400453 -389.39937 -389.39937 -56.055518 -32.643325 1.6425646 -137.16579 -389.39937 0 1400500 -389.39948 -389.39948 -23.107742 -24.553833 -22.868413 -21.900981 -389.39948 0 1400600 -389.39949 -389.39949 -0.080202068 0.083936516 -0.064376113 -0.26016661 -389.39949 0 1400700 -389.39949 -389.39949 -0.51017913 -0.97621957 -0.4264827 -0.1278351 -389.39949 0 1400800 -389.39949 -389.39949 -0.071362637 -0.054940376 -0.2269915 0.067843965 -389.39949 0 1400900 -389.39949 -389.39949 0.00021684667 0.00014687204 0.00048412858 1.9539377e-05 -389.39949 0 1401000 -389.39949 -389.39949 0.00020975593 0.00028586121 -5.6598818e-05 0.00040000539 -389.39949 0 1401100 -389.39949 -389.39949 7.8010984e-07 2.8313253e-07 1.0336631e-06 1.0235339e-06 -389.39949 0 1401200 -389.39949 -389.39949 2.1447739e-08 2.0481755e-08 2.2184459e-08 2.1677003e-08 -389.39949 0 1401247 -389.39949 -389.39949 4.2243167e-10 8.0706204e-10 2.4478933e-10 2.1544364e-10 -389.39949 0 Loop time of 0.877319 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 = -389.399371391 -389.399490691 -389.399490691 Force two-norm initial, final = 0.170758 2.57493e-12 Force max component initial, final = 0.165338 9.72712e-13 Final line search alpha, max atom move = 1 9.72712e-13 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75459 | 0.75459 | 0.75459 | 0.0 | 86.01 Neigh | 0.019082 | 0.019082 | 0.019082 | 0.0 | 2.17 Comm | 0.024461 | 0.024461 | 0.024461 | 0.0 | 2.79 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.10 Other | | 0.07815 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 1401247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401247 -389.3866 -389.3866 -10.190063 -7.3716287 15.280365 -38.478927 -389.3866 0 1401300 -389.38667 -389.38667 0.54114459 0.16166457 1.1673839 0.29438528 -389.38667 0 1401400 -389.38667 -389.38667 0.0092135548 0.021131538 0.019847158 -0.013338032 -389.38667 0 1401500 -389.38667 -389.38667 -0.087524754 -0.087510229 -0.085592424 -0.089471609 -389.38667 0 1401600 -389.38667 -389.38667 0.0034570523 -0.0074531363 0.0096610988 0.0081631943 -389.38667 0 1401700 -389.38667 -389.38667 7.0772031e-06 4.4370648e-06 9.4871646e-06 7.3073798e-06 -389.38667 0 1401800 -389.38667 -389.38667 3.4928101e-08 -3.6930533e-08 1.149147e-07 2.6800136e-08 -389.38667 0 1401860 -389.38667 -389.38667 -6.6346798e-10 -6.8587664e-09 -1.5204603e-09 6.3888228e-09 -389.38667 0 Loop time of 0.667007 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 = -389.386604386 -389.386673726 -389.386673726 Force two-norm initial, final = 0.0600932 1.68499e-11 Force max component initial, final = 0.0463778 8.26673e-12 Final line search alpha, max atom move = 1 8.26673e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58306 | 0.58306 | 0.58306 | 0.0 | 87.41 Neigh | 0.0058954 | 0.0058954 | 0.0058954 | 0.0 | 0.88 Comm | 0.018066 | 0.018066 | 0.018066 | 0.0 | 2.71 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.10 Other | | 0.0592 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1401860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401860 -389.35477 -389.35477 38.965139 23.903437 28.402474 64.589506 -389.35477 0 1401900 -389.35517 -389.35517 5.6910208 0.27627772 7.9639524 8.8328324 -389.35517 0 1402000 -389.35518 -389.35518 0.31284699 -0.23089854 0.50793621 0.66150329 -389.35518 0 1402100 -389.35518 -389.35518 0.19064878 0.030934441 0.49633562 0.044676272 -389.35518 0 1402200 -389.35518 -389.35518 0.1228864 -0.084475426 0.19698185 0.25615278 -389.35518 0 1402247 -389.35518 -389.35518 0.0030802315 0.029502581 -0.0064975271 -0.01376436 -389.35518 0 Loop time of 0.429632 on 1 procs for 387 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 = -389.354774294 -389.355176099 -389.355176099 Force two-norm initial, final = 0.112839 4.79053e-05 Force max component initial, final = 0.0778477 3.55627e-05 Final line search alpha, max atom move = 1 3.55627e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36607 | 0.36607 | 0.36607 | 0.0 | 85.20 Neigh | 0.013723 | 0.013723 | 0.013723 | 0.0 | 3.19 Comm | 0.012049 | 0.012049 | 0.012049 | 0.0 | 2.80 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.09 Other | | 0.03733 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402247 -389.30723 -389.30723 88.048487 59.144834 39.212281 165.78835 -389.30723 0 1402300 -389.3083 -389.3083 0.56864415 -1.4445193 -2.2684871 5.4189388 -389.3083 0 1402400 -389.30832 -389.30832 0.72866761 0.30125742 0.5448475 1.3398979 -389.30832 0 1402500 -389.30832 -389.30832 0.24858644 -0.29985043 -0.02102404 1.0666338 -389.30832 0 1402600 -389.30832 -389.30832 0.054311615 -0.079742246 0.18428575 0.058391337 -389.30832 0 1402700 -389.30832 -389.30832 0.25907886 0.22714005 0.33748769 0.21260884 -389.30832 0 1402800 -389.30832 -389.30832 0.02097041 0.089658569 -0.0087384476 -0.01800889 -389.30832 0 1402882 -389.30832 -389.30832 0.00097741031 0.005658683 0.0017563985 -0.0044828505 -389.30832 0 Loop time of 0.735526 on 1 procs for 635 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 = -389.30723212 -389.308322121 -389.308322121 Force two-norm initial, final = 0.240097 1.5441e-05 Force max component initial, final = 0.199836 6.82233e-06 Final line search alpha, max atom move = 1 6.82233e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61028 | 0.61028 | 0.61028 | 0.0 | 82.97 Neigh | 0.039667 | 0.039667 | 0.039667 | 0.0 | 5.39 Comm | 0.021669 | 0.021669 | 0.021669 | 0.0 | 2.95 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.09 Other | | 0.0631 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402882 -389.2494 -389.2494 135.30143 99.435601 46.674784 259.7939 -389.2494 0 1402900 -389.2511 -389.2511 -88.211895 -150.7021 -64.983715 -48.949869 -389.2511 0 1403000 -389.25144 -389.25144 8.9509931 5.6442024 12.867823 8.3409535 -389.25144 0 1403100 -389.25145 -389.25145 1.0765175 0.43352386 -0.16661646 2.9626451 -389.25145 0 1403200 -389.25145 -389.25145 0.52292378 0.67626867 1.3094652 -0.41696247 -389.25145 0 1403300 -389.25145 -389.25145 3.6662698e-05 0.020217952 -0.0039549692 -0.016152995 -389.25145 0 1403400 -389.25145 -389.25145 -0.00041957363 -0.00034639748 -0.00038144926 -0.00053087417 -389.25145 0 1403500 -389.25145 -389.25145 5.5483066e-06 6.0119019e-05 5.2139121e-05 -9.5613221e-05 -389.25145 0 1403600 -389.25145 -389.25145 -3.1841243e-07 -3.3956553e-07 -4.7312877e-07 -1.4254299e-07 -389.25145 0 1403697 -389.25145 -389.25145 4.4099239e-08 4.8843629e-08 7.6042662e-08 7.4114274e-09 -389.25145 0 Loop time of 0.910789 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249397851 -389.251450624 -389.251450624 Force two-norm initial, final = 0.364046 1.10343e-10 Force max component initial, final = 0.313205 9.17067e-11 Final line search alpha, max atom move = 1 9.17067e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78247 | 0.78247 | 0.78247 | 0.0 | 85.91 Neigh | 0.021106 | 0.021106 | 0.021106 | 0.0 | 2.32 Comm | 0.025359 | 0.025359 | 0.025359 | 0.0 | 2.78 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.10 Other | | 0.08078 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1403697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403697 -389.18798 -389.18798 179.37148 145.97355 50.357226 341.78365 -389.18798 0 1403700 -389.18822 -389.18822 341.87584 330.1094 322.66655 372.85156 -389.18822 0 1403800 -389.19112 -389.19112 -1.315747 -1.8285195 -1.460691 -0.65803061 -389.19112 0 1403900 -389.19113 -389.19113 0.85614769 1.8518339 0.5994624 0.1171468 -389.19113 0 1404000 -389.19113 -389.19113 0.00019915756 -0.023179738 0.010944975 0.012832236 -389.19113 0 1404100 -389.19113 -389.19113 -5.0217891e-05 -5.019907e-05 -2.9328337e-05 -7.1126266e-05 -389.19113 0 1404200 -389.19113 -389.19113 5.7605021e-09 2.8948844e-08 -2.3482851e-07 2.2316117e-07 -389.19113 0 1404300 -389.19113 -389.19113 1.4790667e-09 4.6842986e-09 2.1017698e-09 -2.3488682e-09 -389.19113 0 1404308 -389.19113 -389.19113 2.2109342e-10 -5.2824132e-11 1.4133572e-09 -6.9725281e-10 -389.19113 0 Loop time of 0.645394 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187976724 -389.191127242 -389.191127242 Force two-norm initial, final = 0.47657 5.14452e-12 Force max component initial, final = 0.412171 1.70528e-12 Final line search alpha, max atom move = 1 1.70528e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55087 | 0.55087 | 0.55087 | 0.0 | 85.35 Neigh | 0.020218 | 0.020218 | 0.020218 | 0.0 | 3.13 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 2.83 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.10 Other | | 0.05525 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 47 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 : 1404308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404308 -389.12994 -389.12994 215.29274 192.06239 49.676743 404.13908 -389.12994 0 1404400 -389.13397 -389.13397 -9.5398663 -9.9237398 -9.7723825 -8.9234765 -389.13397 0 1404500 -389.13408 -389.13408 -0.20260622 -0.81163881 0.27630344 -0.072483296 -389.13408 0 1404600 -389.13408 -389.13408 0.027626711 0.012773211 -0.006099502 0.076206424 -389.13408 0 1404674 -389.13408 -389.13408 -0.014384541 0.010230037 -0.062373742 0.0089900824 -389.13408 0 Loop time of 0.421018 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 = -389.129943669 -389.134083741 -389.134083741 Force two-norm initial, final = 0.566315 7.89257e-05 Force max component initial, final = 0.487565 7.53002e-05 Final line search alpha, max atom move = 1 7.53002e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3457 | 0.3457 | 0.3457 | 0.0 | 82.11 Neigh | 0.026784 | 0.026784 | 0.026784 | 0.0 | 6.36 Comm | 0.012508 | 0.012508 | 0.012508 | 0.0 | 2.97 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.10 Other | | 0.03556 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1404674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404674 -389.08127 -389.08127 237.37576 229.02231 44.72627 438.3787 -389.08127 0 1404700 -389.08504 -389.08504 3.3647381 -8.1143336 -52.566307 70.774855 -389.08504 0 1404800 -389.08593 -389.08593 3.4982685 2.5471333 3.7304981 4.2171742 -389.08593 0 1404900 -389.08596 -389.08596 -3.2808345 -3.1870878 -3.7380718 -2.9173439 -389.08596 0 1405000 -389.08596 -389.08596 -1.2418213 -0.065312299 -2.0992117 -1.56094 -389.08596 0 1405100 -389.08596 -389.08596 -0.30037699 -0.13065293 -0.51834477 -0.25213327 -389.08596 0 1405200 -389.08596 -389.08596 0.12498701 0.15199681 8.4741492e-06 0.22295573 -389.08596 0 1405300 -389.08596 -389.08596 -0.0084229156 -0.01294275 0.033541086 -0.045867083 -389.08596 0 1405400 -389.08596 -389.08596 0.028738658 0.0258098 0.032748745 0.027657429 -389.08596 0 1405413 -389.08596 -389.08596 -0.0026993738 -0.040012455 0.016687074 0.015227259 -389.08596 0 Loop time of 0.811626 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081268847 -389.085957646 -389.085957646 Force two-norm initial, final = 0.620129 5.5798e-05 Force max component initial, final = 0.529144 4.83191e-05 Final line search alpha, max atom move = 1 4.83191e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66601 | 0.66601 | 0.66601 | 0.0 | 82.06 Neigh | 0.052825 | 0.052825 | 0.052825 | 0.0 | 6.51 Comm | 0.024325 | 0.024325 | 0.024325 | 0.0 | 3.00 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.10 Other | | 0.06751 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 109 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 : 1405413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405413 -389.04557 -389.04557 240.8034 247.93957 36.835084 437.63555 -389.04557 0 1405500 -389.04984 -389.04984 -18.214723 -34.965377 -4.0434861 -15.635305 -389.04984 0 1405600 -389.05007 -389.05007 1.7070598 0.95705666 2.3485753 1.8155475 -389.05007 0 1405700 -389.05007 -389.05007 0.15622508 0.26008035 -0.15510525 0.36370013 -389.05007 0 1405800 -389.05007 -389.05007 0.93303147 0.83530725 1.2205062 0.74328091 -389.05007 0 1405900 -389.05007 -389.05007 -0.14103341 -0.13140479 -0.16788243 -0.12381301 -389.05007 0 1406000 -389.05007 -389.05007 0.028255635 0.052671513 0.022453639 0.0096417527 -389.05007 0 1406100 -389.05007 -389.05007 -0.00011001768 -0.00011330825 -8.9458158e-05 -0.00012728662 -389.05007 0 1406200 -389.05007 -389.05007 -5.1279252e-09 -2.5208079e-07 6.6816845e-07 -4.3147144e-07 -389.05007 0 1406238 -389.05007 -389.05007 -2.5321841e-08 -3.800421e-08 -2.2200706e-08 -1.5760606e-08 -389.05007 0 Loop time of 0.922045 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 = -389.045568452 -389.050068059 -389.050068059 Force two-norm initial, final = 0.626225 6.3473e-11 Force max component initial, final = 0.52856 4.59203e-11 Final line search alpha, max atom move = 1 4.59203e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77677 | 0.77677 | 0.77677 | 0.0 | 84.24 Neigh | 0.036735 | 0.036735 | 0.036735 | 0.0 | 3.98 Comm | 0.026679 | 0.026679 | 0.026679 | 0.0 | 2.89 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.10 Other | | 0.08077 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 83 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 : 1406238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406238 -389.02327 -389.02327 222.70565 241.80362 27.339269 398.97405 -389.02327 0 1406300 -389.02653 -389.02653 -46.380993 -107.17605 15.909135 -47.876059 -389.02653 0 1406400 -389.02681 -389.02681 -0.31036317 -1.8086223 1.1607222 -0.28318938 -389.02681 0 1406500 -389.02681 -389.02681 -0.15010081 0.27903319 -0.65876309 -0.070572541 -389.02681 0 1406600 -389.02681 -389.02681 0.06505763 0.061464439 0.058535735 0.075172716 -389.02681 0 1406641 -389.02681 -389.02681 0.00069176688 -0.0040373942 0.01039254 -0.004279845 -389.02681 0 Loop time of 0.437353 on 1 procs for 403 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023271585 -389.026809227 -389.026809227 Force two-norm initial, final = 0.577669 1.69965e-05 Force max component initial, final = 0.482165 1.25699e-05 Final line search alpha, max atom move = 1 1.25699e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37171 | 0.37171 | 0.37171 | 0.0 | 84.99 Neigh | 0.014795 | 0.014795 | 0.014795 | 0.0 | 3.38 Comm | 0.012469 | 0.012469 | 0.012469 | 0.0 | 2.85 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.12 Other | | 0.03776 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1406641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406641 -389.01199 -389.01199 183.47646 207.42522 17.649328 325.35481 -389.01199 0 1406700 -389.01401 -389.01401 36.32309 32.510809 18.581966 57.876495 -389.01401 0 1406800 -389.01415 -389.01415 -0.29998533 -0.49344969 -0.098799625 -0.30770667 -389.01415 0 1406900 -389.01415 -389.01415 -0.22530965 -0.23986625 -0.14870396 -0.28735874 -389.01415 0 1407000 -389.01415 -389.01415 0.00024032044 -0.00013776412 -0.0013035321 0.0021622576 -389.01415 0 1407100 -389.01415 -389.01415 0.00013876677 -0.00071897222 0.00016757253 0.00096769999 -389.01415 0 1407200 -389.01415 -389.01415 4.0883166e-07 2.6024689e-05 -1.9767109e-05 -5.0310854e-06 -389.01415 0 1407300 -389.01415 -389.01415 2.6024907e-06 1.5381876e-06 4.7838172e-06 1.4854672e-06 -389.01415 0 1407400 -389.01415 -389.01415 9.1588103e-09 -2.9890014e-08 7.9957009e-08 -2.2590564e-08 -389.01415 0 1407425 -389.01415 -389.01415 -1.3811287e-08 -9.2008963e-09 -1.2351746e-08 -1.9881218e-08 -389.01415 0 Loop time of 0.91753 on 1 procs for 784 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 = -389.011991372 -389.014147742 -389.014147742 Force two-norm initial, final = 0.475639 3.04784e-11 Force max component initial, final = 0.393421 2.40396e-11 Final line search alpha, max atom move = 1 2.40396e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76399 | 0.76399 | 0.76399 | 0.0 | 83.27 Neigh | 0.045077 | 0.045077 | 0.045077 | 0.0 | 4.91 Comm | 0.026767 | 0.026767 | 0.026767 | 0.0 | 2.92 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.10 Other | | 0.08061 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 86 Dangerous builds = 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 : 1407425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407425 -389.00815 -389.00815 129.2302 149.59537 8.8967075 229.19853 -389.00815 0 1407500 -389.00904 -389.00904 7.001139 9.8834316 4.4146867 6.7052987 -389.00904 0 1407600 -389.00907 -389.00907 -0.01407257 0.033835435 -0.0058692246 -0.07018392 -389.00907 0 1407700 -389.00907 -389.00907 0.011685367 0.078012999 -0.13821607 0.095259169 -389.00907 0 1407800 -389.00907 -389.00907 0.00017938187 -0.003514584 0.0057032404 -0.0016505108 -389.00907 0 1407900 -389.00907 -389.00907 5.3494379e-08 1.5965934e-06 -1.5745888e-06 1.3847856e-07 -389.00907 0 1408000 -389.00907 -389.00907 -3.2419148e-08 -3.8918023e-08 -2.727218e-08 -3.1067241e-08 -389.00907 0 1408013 -389.00907 -389.00907 2.8713478e-10 -3.0966346e-11 3.7830935e-09 -2.8907228e-09 -389.00907 0 Loop time of 0.608162 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008150517 -389.009067403 -389.009067403 Force two-norm initial, final = 0.335799 7.50794e-12 Force max component initial, final = 0.277276 4.57873e-12 Final line search alpha, max atom move = 1 4.57873e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51705 | 0.51705 | 0.51705 | 0.0 | 85.02 Neigh | 0.021084 | 0.021084 | 0.021084 | 0.0 | 3.47 Comm | 0.017285 | 0.017285 | 0.017285 | 0.0 | 2.84 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.10 Other | | 0.05197 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1408013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408013 -389.00889 -389.00889 67.137343 76.621633 1.286351 123.50405 -389.00889 0 1408100 -389.00907 -389.00907 1.0895119 1.0206615 1.174552 1.073322 -389.00907 0 1408200 -389.00907 -389.00907 0.00093172685 -0.015168412 0.015542458 0.0024211346 -389.00907 0 1408300 -389.00907 -389.00907 -7.5364248e-05 -6.1082826e-05 -4.0293433e-05 -0.00012471648 -389.00907 0 1408328 -389.00907 -389.00907 -1.5771387e-06 -6.0735181e-06 -8.2530772e-06 9.5951791e-06 -389.00907 0 Loop time of 0.348396 on 1 procs for 315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008894782 -389.009069445 -389.009069445 Force two-norm initial, final = 0.177 9.34445e-08 Force max component initial, final = 0.149457 2.11758e-08 Final line search alpha, max atom move = 1 2.11758e-08 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29053 | 0.29053 | 0.29053 | 0.0 | 83.39 Neigh | 0.017302 | 0.017302 | 0.017302 | 0.0 | 4.97 Comm | 0.010319 | 0.010319 | 0.010319 | 0.0 | 2.96 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.10 Other | | 0.02985 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1408328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408328 -389.01287 -389.01287 1.598847 -3.9323717 -5.4224417 14.151354 -389.01287 0 1408400 -389.0129 -389.0129 0.36304854 0.27803686 0.36662862 0.44448016 -389.0129 0 1408500 -389.0129 -389.0129 0.090694567 0.049487343 0.064108544 0.15848781 -389.0129 0 1408600 -389.0129 -389.0129 0.030925072 0.01630162 0.0023652872 0.074108308 -389.0129 0 1408700 -389.0129 -389.0129 0.0018478084 0.0010492733 0.0048441935 -0.00035004175 -389.0129 0 1408800 -389.0129 -389.0129 -0.00020325723 -0.00028714535 -0.00016900427 -0.00015362208 -389.0129 0 1408900 -389.0129 -389.0129 2.9258905e-05 4.3091689e-05 4.1784813e-05 2.900213e-06 -389.0129 0 1409000 -389.0129 -389.0129 6.8396939e-09 3.1619535e-08 -7.1055611e-09 -3.9948918e-09 -389.0129 0 1409088 -389.0129 -389.0129 5.9506888e-09 6.4120307e-09 5.5953124e-09 5.8447235e-09 -389.0129 0 Loop time of 0.788916 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012866341 -389.012902029 -389.012902029 Force two-norm initial, final = 0.0269461 1.35393e-11 Force max component initial, final = 0.0171275 7.76047e-12 Final line search alpha, max atom move = 1 7.76047e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69066 | 0.69066 | 0.69066 | 0.0 | 87.55 Neigh | 0.0045116 | 0.0045116 | 0.0045116 | 0.0 | 0.57 Comm | 0.021549 | 0.021549 | 0.021549 | 0.0 | 2.73 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.10 Other | | 0.07122 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409088 -389.02026 -389.02026 -62.790654 -83.194212 -10.641599 -94.53615 -389.02026 0 1409100 -389.02062 -389.02062 -19.170759 -42.817116 -35.373479 20.678319 -389.02062 0 1409200 -389.02074 -389.02074 0.99967475 -0.84441158 3.9573582 -0.11392237 -389.02074 0 1409300 -389.02075 -389.02075 0.8343307 1.0093066 0.85881198 0.6348735 -389.02075 0 1409400 -389.02075 -389.02075 -0.31372974 -0.27258601 -0.35919371 -0.30940949 -389.02075 0 1409500 -389.02075 -389.02075 -0.0038632395 -0.0089759863 0.00039918911 -0.0030129213 -389.02075 0 1409600 -389.02075 -389.02075 -2.7848734e-07 -7.6333896e-08 -5.5144607e-07 -2.0768207e-07 -389.02075 0 1409700 -389.02075 -389.02075 1.3394662e-09 -7.7764419e-08 1.0640625e-07 -2.4623434e-08 -389.02075 0 1409739 -389.02075 -389.02075 -1.9563128e-09 -4.0450807e-09 1.0395309e-09 -2.8633887e-09 -389.02075 0 Loop time of 0.731285 on 1 procs for 651 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 = -389.020263302 -389.020745124 -389.020745124 Force two-norm initial, final = 0.161677 1.54532e-11 Force max component initial, final = 0.114416 4.89523e-12 Final line search alpha, max atom move = 1 4.89523e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61221 | 0.61221 | 0.61221 | 0.0 | 83.72 Neigh | 0.032523 | 0.032523 | 0.032523 | 0.0 | 4.45 Comm | 0.021632 | 0.021632 | 0.021632 | 0.0 | 2.96 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.10 Other | | 0.06406 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1409739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409739 -389.03268 -389.03268 -122.12528 -153.53552 -15.23436 -197.60595 -389.03268 0 1409800 -389.03405 -389.03405 8.4512435 2.7179997 9.2642378 13.371493 -389.03405 0 1409900 -389.03409 -389.03409 0.050363097 0.063339319 0.10309487 -0.015344894 -389.03409 0 1410000 -389.03409 -389.03409 -0.043795393 -0.085991909 0.08529788 -0.13069215 -389.03409 0 1410100 -389.03409 -389.03409 0.0010909642 0.0023501581 -0.005757124 0.0066798587 -389.03409 0 1410200 -389.03409 -389.03409 -0.00020080018 -5.3465144e-05 0.00015973451 -0.0007086699 -389.03409 0 1410300 -389.03409 -389.03409 -2.4424304e-07 5.4622289e-05 -0.00020235193 0.00014699692 -389.03409 0 1410394 -389.03409 -389.03409 1.3191027e-07 -7.5666762e-07 1.7378558e-06 -5.8545736e-07 -389.03409 0 Loop time of 0.716265 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0326803 -389.034087301 -389.034087301 Force two-norm initial, final = 0.3149 2.53564e-09 Force max component initial, final = 0.239117 2.10201e-09 Final line search alpha, max atom move = 1 2.10201e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60383 | 0.60383 | 0.60383 | 0.0 | 84.30 Neigh | 0.028092 | 0.028092 | 0.028092 | 0.0 | 3.92 Comm | 0.020828 | 0.020828 | 0.020828 | 0.0 | 2.91 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.10 Other | | 0.0627 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1410394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410394 -389.05261 -389.05261 -172.92614 -208.32394 -20.500892 -289.9536 -389.05261 0 1410400 -389.05408 -389.05408 -98.069946 -78.270398 -111.97204 -103.9674 -389.05408 0 1410500 -389.05518 -389.05518 -14.105989 -72.080376 87.46179 -57.699382 -389.05518 0 1410600 -389.05522 -389.05522 -1.3094608 -1.5995448 -0.78960885 -1.5392286 -389.05522 0 1410700 -389.05522 -389.05522 -0.059001667 -0.062649789 -0.061538231 -0.052816979 -389.05522 0 1410800 -389.05522 -389.05522 -0.018659362 0.038132607 -0.12335237 0.029241675 -389.05522 0 1410900 -389.05522 -389.05522 -0.00025570701 0.0036479842 -0.0046975141 0.0002824088 -389.05522 0 1411000 -389.05522 -389.05522 -2.9765851e-05 -1.4202843e-05 -4.1021477e-05 -3.4073234e-05 -389.05522 0 1411100 -389.05522 -389.05522 -8.2624126e-06 -8.2812713e-06 -8.4199065e-06 -8.0860599e-06 -389.05522 0 1411200 -389.05522 -389.05522 -7.0992606e-09 -1.2539448e-08 3.8342109e-08 -4.7100443e-08 -389.05522 0 1411244 -389.05522 -389.05522 -1.0835702e-09 4.721617e-09 3.8806852e-09 -1.1853013e-08 -389.05522 0 Loop time of 0.90065 on 1 procs for 850 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 = -389.052614203 -389.055217214 -389.055217214 Force two-norm initial, final = 0.447208 1.69686e-11 Force max component initial, final = 0.350753 1.43382e-11 Final line search alpha, max atom move = 1 1.43382e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76541 | 0.76541 | 0.76541 | 0.0 | 84.98 Neigh | 0.028508 | 0.028508 | 0.028508 | 0.0 | 3.17 Comm | 0.026067 | 0.026067 | 0.026067 | 0.0 | 2.89 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.09 Other | | 0.07966 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411244 -389.08255 -389.08255 -212.26544 -242.52551 -27.13104 -367.13976 -389.08255 0 1411300 -389.08611 -389.08611 -10.017766 -3.0943855 -6.013654 -20.94526 -389.08611 0 1411400 -389.0863 -389.0863 1.4724786 2.6550943 -0.850141 2.6124824 -389.0863 0 1411500 -389.0863 -389.0863 0.96745483 2.0980636 -0.15316681 0.95746764 -389.0863 0 1411600 -389.0863 -389.0863 0.77639009 0.66792725 0.74922077 0.91202226 -389.0863 0 1411700 -389.0863 -389.0863 -0.13894223 -0.099829519 -0.15684775 -0.16014941 -389.0863 0 1411800 -389.0863 -389.0863 -0.016298348 -0.024252788 -0.0056745661 -0.018967688 -389.0863 0 1411900 -389.0863 -389.0863 -7.6111079e-05 -0.0001376802 -9.8161454e-05 7.5084161e-06 -389.0863 0 1412000 -389.0863 -389.0863 -3.1730861e-06 8.4336758e-05 8.8847144e-05 -0.00018270316 -389.0863 0 1412100 -389.0863 -389.0863 8.9233521e-10 3.2383882e-10 2.2269014e-09 1.2626539e-10 -389.0863 0 1412163 -389.0863 -389.0863 -7.9576826e-09 -7.1172942e-09 -8.0823549e-09 -8.6733986e-09 -389.0863 0 Loop time of 0.997313 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082546334 -389.086301403 -389.086301403 Force two-norm initial, final = 0.5504 1.79055e-11 Force max component initial, final = 0.443929 1.04875e-11 Final line search alpha, max atom move = 1 1.04875e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85262 | 0.85262 | 0.85262 | 0.0 | 85.49 Neigh | 0.026056 | 0.026056 | 0.026056 | 0.0 | 2.61 Comm | 0.028303 | 0.028303 | 0.028303 | 0.0 | 2.84 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.10 Other | | 0.0891 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1412163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412163 -389.12373 -389.12373 -236.88672 -252.49751 -34.806041 -423.3566 -389.12373 0 1412200 -389.12778 -389.12778 21.041137 124.26488 -141.63253 80.491053 -389.12778 0 1412300 -389.12823 -389.12823 -0.25427882 -0.48929522 -0.090011156 -0.18353009 -389.12823 0 1412400 -389.12823 -389.12823 0.83232537 0.9344121 0.85746994 0.70509406 -389.12823 0 1412500 -389.12823 -389.12823 -0.20066408 -0.24363536 -0.064776731 -0.29358014 -389.12823 0 1412600 -389.12823 -389.12823 -3.2527805e-05 -0.006723712 -0.0018928343 0.0085189629 -389.12823 0 1412601 -389.12823 -389.12823 0.00082588097 0.0015808915 0.00094305182 -4.6300428e-05 -389.12823 0 Loop time of 0.487392 on 1 procs for 438 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 = -389.123733282 -389.128233496 -389.128233496 Force two-norm initial, final = 0.616505 4.88452e-06 Force max component initial, final = 0.511637 1.90982e-06 Final line search alpha, max atom move = 1 1.90982e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40112 | 0.40112 | 0.40112 | 0.0 | 82.30 Neigh | 0.030255 | 0.030255 | 0.030255 | 0.0 | 6.21 Comm | 0.014427 | 0.014427 | 0.014427 | 0.0 | 2.96 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.09 Other | | 0.04104 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1412601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412601 -389.17508 -389.17508 -243.26917 -237.64099 -41.050226 -451.11629 -389.17508 0 1412700 -389.17957 -389.17957 -0.81142944 -2.4531528 0.65545279 -0.63658831 -389.17957 0 1412800 -389.17965 -389.17965 -0.11098099 0.10024941 0.15353998 -0.58673237 -389.17965 0 1412900 -389.17965 -389.17965 -0.10087104 0.6801896 0.025291199 -1.0080939 -389.17965 0 1413000 -389.17965 -389.17965 -0.017090648 -0.024163574 -0.0082853899 -0.018822981 -389.17965 0 1413100 -389.17965 -389.17965 0.00051425438 0.00035308467 0.00073212278 0.0004575557 -389.17965 0 1413110 -389.17965 -389.17965 0.0005189335 0.00037227799 0.00059541217 0.00058911035 -389.17965 0 Loop time of 0.577923 on 1 procs for 509 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 = -389.175083139 -389.1796537 -389.1796537 Force two-norm initial, final = 0.637861 1.40042e-06 Force max component initial, final = 0.544881 7.1865e-07 Final line search alpha, max atom move = 1 7.1865e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47374 | 0.47374 | 0.47374 | 0.0 | 81.97 Neigh | 0.037044 | 0.037044 | 0.037044 | 0.0 | 6.41 Comm | 0.017296 | 0.017296 | 0.017296 | 0.0 | 2.99 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.09 Other | | 0.0492 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1413110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413110 -389.23269 -389.23269 -231.53304 -203.31951 -43.689628 -447.58998 -389.23269 0 1413200 -389.23658 -389.23658 -7.0125019 -12.181922 15.902204 -24.757788 -389.23658 0 1413300 -389.23668 -389.23668 3.9985047 5.9998794 2.3472412 3.6483934 -389.23668 0 1413400 -389.23668 -389.23668 2.2186678 1.2587855 0.72346581 4.6737521 -389.23668 0 1413500 -389.23669 -389.23669 -0.0030569069 0.27308652 -1.3868968 1.1046396 -389.23669 0 1413600 -389.23669 -389.23669 0.33809702 0.42930797 0.19536284 0.38962024 -389.23669 0 1413700 -389.23669 -389.23669 -0.01450528 0.10155078 0.11255369 -0.25762031 -389.23669 0 1413800 -389.23669 -389.23669 -0.029653006 -0.017294219 -0.075897832 0.0042330327 -389.23669 0 1413900 -389.23669 -389.23669 -0.00042347309 0.0020125189 -0.0013818742 -0.0019010639 -389.23669 0 1413954 -389.23669 -389.23669 4.9827891e-05 7.7930479e-05 4.3034978e-05 2.8518215e-05 -389.23669 0 Loop time of 0.937389 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.232691976 -389.236685526 -389.236685526 Force two-norm initial, final = 0.614943 2.43107e-07 Force max component initial, final = 0.540328 9.40366e-08 Final line search alpha, max atom move = 1 9.40366e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78222 | 0.78222 | 0.78222 | 0.0 | 83.45 Neigh | 0.044769 | 0.044769 | 0.044769 | 0.0 | 4.78 Comm | 0.027761 | 0.027761 | 0.027761 | 0.0 | 2.96 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.10 Other | | 0.08154 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1413954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413954 -389.29057 -389.29057 -205.94815 -159.88975 -42.015097 -415.93961 -389.29057 0 1414000 -389.29316 -389.29316 61.62143 -25.797496 88.136332 122.52545 -389.29316 0 1414100 -389.29358 -389.29358 2.7112983 3.0448626 3.9551937 1.1338387 -389.29358 0 1414200 -389.2936 -389.2936 0.40802793 0.53532967 0.33598234 0.35277178 -389.2936 0 1414300 -389.2936 -389.2936 -0.33407183 -0.20639449 -0.46868055 -0.32714044 -389.2936 0 1414400 -389.2936 -389.2936 0.12013612 0.088087651 0.0051110656 0.26720966 -389.2936 0 1414500 -389.2936 -389.2936 -0.03524675 0.035305122 -0.032807934 -0.10823744 -389.2936 0 1414600 -389.2936 -389.2936 -0.040965014 -0.039964655 -0.054116317 -0.028814069 -389.2936 0 1414700 -389.2936 -389.2936 -0.000470628 -0.00070879227 -0.00022906423 -0.0004740275 -389.2936 0 1414800 -389.2936 -389.2936 1.8708186e-08 -1.6336433e-05 1.6878649e-06 1.4704693e-05 -389.2936 0 1414900 -389.2936 -389.2936 1.4953581e-07 1.6808146e-07 1.2883804e-07 1.5168793e-07 -389.2936 0 1414959 -389.2936 -389.2936 -2.3488328e-09 1.8869571e-09 -6.9518311e-09 -1.9816245e-09 -389.2936 0 Loop time of 1.08267 on 1 procs for 1005 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290573158 -389.293602338 -389.293602338 Force two-norm initial, final = 0.556663 1.13169e-11 Force max component initial, final = 0.501875 8.38377e-12 Final line search alpha, max atom move = 1 8.38377e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90248 | 0.90248 | 0.90248 | 0.0 | 83.36 Neigh | 0.053901 | 0.053901 | 0.053901 | 0.0 | 4.98 Comm | 0.031948 | 0.031948 | 0.031948 | 0.0 | 2.95 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.09 Other | | 0.09315 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 115 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 : 1414959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414959 -389.342 -389.342 -171.23536 -116.46567 -35.817779 -361.42264 -389.342 0 1415000 -389.34376 -389.34376 -30.600605 -36.601935 -52.359802 -2.8400783 -389.34376 0 1415100 -389.34396 -389.34396 2.6119418 -0.64398789 7.0328405 1.4469728 -389.34396 0 1415200 -389.34397 -389.34397 1.7673467 2.448807 1.7249194 1.1283137 -389.34397 0 1415300 -389.34397 -389.34397 1.1548116 1.1163695 1.5039222 0.84414313 -389.34397 0 1415400 -389.34397 -389.34397 0.53760733 0.092586894 0.68339872 0.83683637 -389.34397 0 1415500 -389.34397 -389.34397 0.014942184 0.043444223 0.010963565 -0.0095812352 -389.34397 0 1415600 -389.34397 -389.34397 0.011544726 -0.062636587 0.018461184 0.078809582 -389.34397 0 1415700 -389.34397 -389.34397 4.2547117e-07 0.0021022974 -0.0016177272 -0.0004832938 -389.34397 0 1415800 -389.34397 -389.34397 2.6545941e-06 2.6983587e-06 3.056088e-06 2.2093356e-06 -389.34397 0 1415900 -389.34397 -389.34397 -1.5152993e-08 -1.397995e-08 -1.560681e-08 -1.5872219e-08 -389.34397 0 1415985 -389.34397 -389.34397 -2.4308437e-09 -2.3136426e-09 -1.4584688e-09 -3.5204198e-09 -389.34397 0 Loop time of 1.05608 on 1 procs for 1026 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 = -389.341998801 -389.343971118 -389.343971118 Force two-norm initial, final = 0.472668 5.78121e-12 Force max component initial, final = 0.435916 4.24657e-12 Final line search alpha, max atom move = 1 4.24657e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.892 | 0.892 | 0.892 | 0.0 | 84.46 Neigh | 0.040419 | 0.040419 | 0.040419 | 0.0 | 3.83 Comm | 0.030794 | 0.030794 | 0.030794 | 0.0 | 2.92 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.10 Other | | 0.09164 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1415985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415985 -389.38083 -389.38083 -131.04581 -77.890294 -25.453633 -289.79351 -389.38083 0 1416000 -389.38156 -389.38156 -60.942217 -46.811351 -82.540797 -53.474501 -389.38156 0 1416100 -389.38187 -389.38187 5.4290674 7.0128385 6.9232287 2.3511351 -389.38187 0 1416200 -389.38188 -389.38188 0.084564729 0.07539802 0.072728665 0.1055675 -389.38188 0 1416300 -389.38188 -389.38188 0.11315224 0.0031829494 0.20602006 0.13025371 -389.38188 0 1416400 -389.38188 -389.38188 -0.030475337 -0.029084406 -0.040471838 -0.021869766 -389.38188 0 1416500 -389.38188 -389.38188 -0.0018877152 -0.0019437702 -0.0014697309 -0.0022496445 -389.38188 0 1416600 -389.38188 -389.38188 1.9923792e-05 2.3092602e-05 2.1098741e-05 1.5580034e-05 -389.38188 0 1416700 -389.38188 -389.38188 2.2979722e-09 -2.7880751e-08 3.2791603e-08 1.9830648e-09 -389.38188 0 1416785 -389.38188 -389.38188 -1.8610333e-08 -2.9685126e-08 -1.2497187e-08 -1.3648686e-08 -389.38188 0 Loop time of 0.848815 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380830958 -389.381877821 -389.381877821 Force two-norm initial, final = 0.370956 4.2876e-11 Force max component initial, final = 0.349411 3.57815e-11 Final line search alpha, max atom move = 1 3.57815e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71333 | 0.71333 | 0.71333 | 0.0 | 84.04 Neigh | 0.03593 | 0.03593 | 0.03593 | 0.0 | 4.23 Comm | 0.02488 | 0.02488 | 0.02488 | 0.0 | 2.93 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.10 Other | | 0.07365 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1416785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416785 -389.4025 -389.4025 -89.243024 -49.023056 -12.525467 -206.18055 -389.4025 0 1416800 -389.4028 -389.4028 -5.4657541 -14.122851 -2.9659873 0.69157626 -389.4028 0 1416900 -389.40289 -389.40289 3.2234447 2.272498 3.7161816 3.6816546 -389.40289 0 1417000 -389.40289 -389.40289 0.55234636 0.24132876 0.99927612 0.41643419 -389.40289 0 1417100 -389.40289 -389.40289 0.35672193 0.48222922 0.19285086 0.3950857 -389.40289 0 1417200 -389.40289 -389.40289 0.027210446 -0.016223967 0.013163628 0.084691678 -389.40289 0 1417300 -389.40289 -389.40289 0.024142573 0.02710236 0.027576485 0.017748873 -389.40289 0 1417400 -389.40289 -389.40289 -0.00062290884 -0.003845985 0.019793508 -0.01781625 -389.40289 0 1417500 -389.40289 -389.40289 0.00042932124 0.00019701755 0.0002659156 0.00082503056 -389.40289 0 1417600 -389.40289 -389.40289 -0.00011188925 3.9968612e-05 -0.0002604499 -0.00011518645 -389.40289 0 1417700 -389.40289 -389.40289 7.8509167e-08 9.2855383e-08 8.0907077e-08 6.1765042e-08 -389.40289 0 1417800 -389.40289 -389.40289 9.4092613e-09 1.7554642e-08 3.8194197e-09 6.8537225e-09 -389.40289 0 1417825 -389.40289 -389.40289 -4.7840775e-09 -5.3740959e-09 -5.0658335e-09 -3.912303e-09 -389.40289 0 Loop time of 1.09416 on 1 procs for 1040 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 = -389.40249914 -389.402890382 -389.402890382 Force two-norm initial, final = 0.259042 1.09958e-11 Force max component initial, final = 0.248538 6.47686e-12 Final line search alpha, max atom move = 1 6.47686e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93984 | 0.93984 | 0.93984 | 0.0 | 85.90 Neigh | 0.021272 | 0.021272 | 0.021272 | 0.0 | 1.94 Comm | 0.031463 | 0.031463 | 0.031463 | 0.0 | 2.88 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.10 Other | | 0.1002 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1417825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417825 -389.40444 -389.40444 -44.757499 -25.177746 1.4967257 -110.59148 -389.40444 0 1417900 -389.40449 -389.40449 3.6676411 0.24818334 8.5099123 2.2448278 -389.40449 0 1418000 -389.4045 -389.4045 3.6283803 4.5805435 3.7402264 2.5643709 -389.4045 0 1418100 -389.40451 -389.40451 1.8035759 1.6339406 1.7004736 2.0763134 -389.40451 0 1418200 -389.40451 -389.40451 -0.11934697 1.5676234 -1.3495693 -0.57609504 -389.40451 0 1418300 -389.40451 -389.40451 0.00024250707 0.00063656016 -0.0074243676 0.0075153286 -389.40451 0 1418400 -389.40451 -389.40451 2.8704128e-05 3.377053e-05 -5.992486e-05 0.00011226671 -389.40451 0 1418500 -389.40451 -389.40451 7.1966038e-08 2.2831718e-07 9.1613059e-08 -1.0403213e-07 -389.40451 0 1418555 -389.40451 -389.40451 9.5921335e-09 1.2701527e-08 4.7559515e-09 1.1318922e-08 -389.40451 0 Loop time of 0.757546 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404442638 -389.404510134 -389.404510134 Force two-norm initial, final = 0.137365 2.58895e-11 Force max component initial, final = 0.133291 1.53073e-11 Final line search alpha, max atom move = 1 1.53073e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65875 | 0.65875 | 0.65875 | 0.0 | 86.96 Neigh | 0.0088618 | 0.0088618 | 0.0088618 | 0.0 | 1.17 Comm | 0.021003 | 0.021003 | 0.021003 | 0.0 | 2.77 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.10 Other | | 0.06803 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 18 Dangerous builds = 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 : 1418555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418555 -389.3862 -389.3862 3.2693756 2.1014053 15.448343 -7.7416217 -389.3862 0 1418600 -389.38632 -389.38632 0.096736074 1.0044981 0.045426085 -0.759716 -389.38632 0 1418700 -389.38632 -389.38632 -0.011811694 0.058898941 -0.049856426 -0.044477598 -389.38632 0 1418800 -389.38632 -389.38632 0.031612304 0.035414799 0.01571741 0.043704703 -389.38632 0 1418900 -389.38632 -389.38632 -0.0066796555 -0.0073343884 -0.0014923484 -0.01121223 -389.38632 0 1419000 -389.38632 -389.38632 4.8266014e-07 3.3073676e-05 -5.0195434e-05 1.8569739e-05 -389.38632 0 1419100 -389.38632 -389.38632 -1.0140539e-08 2.7302154e-08 -6.6340005e-08 8.6162337e-09 -389.38632 0 1419146 -389.38632 -389.38632 -7.2416226e-08 -8.182088e-08 -8.8368905e-08 -4.7058893e-08 -389.38632 0 Loop time of 0.597791 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386200321 -389.386319207 -389.386319207 Force two-norm initial, final = 0.0465147 1.56532e-10 Force max component initial, final = 0.0186179 1.06498e-10 Final line search alpha, max atom move = 1 1.06498e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51988 | 0.51988 | 0.51988 | 0.0 | 86.97 Neigh | 0.0071421 | 0.0071421 | 0.0071421 | 0.0 | 1.19 Comm | 0.016825 | 0.016825 | 0.016825 | 0.0 | 2.81 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.10 Other | | 0.05325 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1419146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419146 -389.34968 -389.34968 52.227853 33.670292 27.651589 95.361678 -389.34968 0 1419200 -389.35022 -389.35022 1.965603 -1.2796773 4.5135373 2.6629489 -389.35022 0 1419300 -389.35023 -389.35023 -0.82292447 -0.98543913 -0.68457385 -0.79876044 -389.35023 0 1419400 -389.35023 -389.35023 0.077591706 -0.18162049 0.25509358 0.15930203 -389.35023 0 1419500 -389.35023 -389.35023 -1.4252952 -0.67602103 -2.2497925 -1.3500721 -389.35023 0 1419600 -389.35023 -389.35023 0.14620314 0.16641546 0.1477755 0.12441846 -389.35023 0 1419608 -389.35023 -389.35023 -0.00090414772 -0.0010373309 -0.0013433521 -0.00033176024 -389.35023 0 Loop time of 0.498749 on 1 procs for 462 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 = -389.349684416 -389.350225431 -389.350225431 Force two-norm initial, final = 0.147781 6.90869e-06 Force max component initial, final = 0.114929 1.61915e-06 Final line search alpha, max atom move = 1 1.61915e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41665 | 0.41665 | 0.41665 | 0.0 | 83.54 Neigh | 0.023795 | 0.023795 | 0.023795 | 0.0 | 4.77 Comm | 0.014666 | 0.014666 | 0.014666 | 0.0 | 2.94 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.11 Other | | 0.04297 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1419608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419608 -389.29909 -389.29909 99.788391 68.996447 36.924985 193.44374 -389.29909 0 1419700 -389.30035 -389.30035 5.787269 0.54169908 7.4614255 9.3586825 -389.30035 0 1419800 -389.30036 -389.30036 0.043797967 0.30995758 -0.17230044 -0.0062632316 -389.30036 0 1419900 -389.30036 -389.30036 -0.16082926 0.09092644 -0.28305965 -0.29035456 -389.30036 0 1420000 -389.30036 -389.30036 0.021179878 0.15577227 0.0819469 -0.17417954 -389.30036 0 1420093 -389.30036 -389.30036 3.7573393e-05 -0.00018548901 0.00058079335 -0.00028258417 -389.30036 0 Loop time of 0.523277 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 = -389.299087861 -389.300363813 -389.300363813 Force two-norm initial, final = 0.273632 2.55503e-06 Force max component initial, final = 0.233162 7.00203e-07 Final line search alpha, max atom move = 1 7.00203e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4336 | 0.4336 | 0.4336 | 0.0 | 82.86 Neigh | 0.028313 | 0.028313 | 0.028313 | 0.0 | 5.41 Comm | 0.015577 | 0.015577 | 0.015577 | 0.0 | 2.98 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.11 Other | | 0.04514 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420093 -389.24031 -389.24031 146.02069 111.89317 43.066487 283.10242 -389.24031 0 1420100 -389.24171 -389.24171 -10.141969 -13.102672 38.456923 -55.780158 -389.24171 0 1420200 -389.24252 -389.24252 -8.7626242 -16.235875 -2.1842382 -7.8677597 -389.24252 0 1420300 -389.24253 -389.24253 -0.40059494 -0.50441202 -0.21778839 -0.4795844 -389.24253 0 1420400 -389.24253 -389.24253 0.0014574225 -0.018371358 0.004119058 0.018624567 -389.24253 0 1420500 -389.24253 -389.24253 0.0064297188 0.0061547112 0.0065411475 0.0065932976 -389.24253 0 1420600 -389.24253 -389.24253 1.8871269e-06 1.7499029e-06 2.0982276e-06 1.8132503e-06 -389.24253 0 1420700 -389.24253 -389.24253 -2.7316349e-09 -1.2680507e-09 -9.4767302e-09 2.5498763e-09 -389.24253 0 1420800 -389.24253 -389.24253 -4.8612461e-09 -1.4722017e-08 4.9979583e-09 -4.8596794e-09 -389.24253 0 1420873 -389.24253 -389.24253 7.9777172e-09 5.2241746e-09 8.208604e-09 1.0500373e-08 -389.24253 0 Loop time of 0.876091 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 = -389.240305922 -389.242534163 -389.242534163 Force two-norm initial, final = 0.393632 1.76825e-11 Force max component initial, final = 0.3413 1.2658e-11 Final line search alpha, max atom move = 1 1.2658e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7415 | 0.7415 | 0.7415 | 0.0 | 84.64 Neigh | 0.030574 | 0.030574 | 0.030574 | 0.0 | 3.49 Comm | 0.025172 | 0.025172 | 0.025172 | 0.0 | 2.87 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.10 Other | | 0.07783 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1420873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420873 -389.1801 -389.1801 187.11606 158.01962 45.324494 358.00406 -389.1801 0 1420900 -389.18278 -389.18278 -21.195574 -7.0220505 -30.05094 -26.513732 -389.18278 0 1421000 -389.1833 -389.1833 -6.4100369 7.1898173 -19.463484 -6.9564439 -389.1833 0 1421100 -389.18333 -389.18333 0.10499754 0.29760596 -0.38972293 0.4071096 -389.18333 0 1421200 -389.18333 -389.18333 0.07697795 0.0073217015 0.20547427 0.018137881 -389.18333 0 1421300 -389.18333 -389.18333 -0.0016516535 -0.0014591387 -0.0031115666 -0.00038425522 -389.18333 0 1421400 -389.18333 -389.18333 -0.0012428124 -0.0013109555 -0.0014115717 -0.0010059098 -389.18333 0 1421500 -389.18333 -389.18333 -1.4363793e-05 -1.3340658e-05 -1.4649748e-05 -1.5100972e-05 -389.18333 0 1421600 -389.18333 -389.18333 -2.7858283e-08 2.5577914e-07 -3.3027878e-07 -9.0752143e-09 -389.18333 0 1421700 -389.18333 -389.18333 -2.0477877e-09 -3.4601208e-09 -9.1548679e-10 -1.7677556e-09 -389.18333 0 1421781 -389.18333 -389.18333 -5.4849142e-10 -1.2314805e-09 2.9498144e-10 -7.0897519e-10 -389.18333 0 Loop time of 0.994343 on 1 procs for 908 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 = -389.180100764 -389.183329932 -389.183329932 Force two-norm initial, final = 0.497819 2.1293e-12 Force max component initial, final = 0.431734 1.48567e-12 Final line search alpha, max atom move = 1 1.48567e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85201 | 0.85201 | 0.85201 | 0.0 | 85.69 Neigh | 0.024572 | 0.024572 | 0.024572 | 0.0 | 2.47 Comm | 0.028252 | 0.028252 | 0.028252 | 0.0 | 2.84 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.10 Other | | 0.08829 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1421781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421781 -389.22692 -389.22692 -195.80927 -73.243959 -136.21983 -377.96404 -389.22692 0 1421800 -389.2288 -389.2288 -36.103452 1.4572986 -0.79201093 -108.97564 -389.2288 0 1421900 -389.22943 -389.22943 -1.9725511 -5.6268885 2.1492166 -2.4399814 -389.22943 0 1422000 -389.22945 -389.22945 0.067636425 0.33444449 -0.13677809 0.0052428697 -389.22945 0 1422100 -389.22945 -389.22945 -0.074964069 -0.20627913 -0.037954674 0.019341593 -389.22945 0 1422200 -389.22945 -389.22945 -0.1288842 -0.14707876 -0.081497688 -0.15807615 -389.22945 0 1422300 -389.22945 -389.22945 4.2867313e-07 2.2428695e-05 -1.3353055e-05 -7.7896209e-06 -389.22945 0 1422400 -389.22945 -389.22945 -6.025291e-07 -5.6294632e-07 -6.7331896e-07 -5.7132204e-07 -389.22945 0 1422500 -389.22945 -389.22945 7.1400935e-09 7.8916685e-09 8.6672547e-09 4.8613572e-09 -389.22945 0 1422515 -389.22945 -389.22945 1.3062453e-09 3.0839386e-09 -1.221394e-09 2.0561914e-09 -389.22945 0 Loop time of 0.795841 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.226918786 -389.229446751 -389.229446751 Force two-norm initial, final = 0.506224 9.30672e-12 Force max component initial, final = 0.455997 3.71873e-12 Final line search alpha, max atom move = 1 3.71873e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65678 | 0.65678 | 0.65678 | 0.0 | 82.53 Neigh | 0.046644 | 0.046644 | 0.046644 | 0.0 | 5.86 Comm | 0.024069 | 0.024069 | 0.024069 | 0.0 | 3.02 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.10 Other | | 0.06742 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422515 -389.17077 -389.17077 197.84578 175.46177 37.105407 380.97016 -389.17077 0 1422600 -389.17387 -389.17387 -44.792552 -69.140626 -31.17174 -34.06529 -389.17387 0 1422700 -389.17396 -389.17396 0.90312836 0.87306836 0.78603951 1.0502772 -389.17396 0 1422800 -389.17396 -389.17396 0.66480239 0.87533481 0.26349629 0.85557606 -389.17396 0 1422900 -389.17396 -389.17396 0.16993934 0.38305352 0.10228033 0.024484179 -389.17396 0 1423000 -389.17396 -389.17396 0.20291187 0.086078637 0.22597197 0.296685 -389.17396 0 1423100 -389.17396 -389.17396 0.15007498 0.019081041 0.12767664 0.30346726 -389.17396 0 1423200 -389.17396 -389.17396 0.16440025 0.2709297 0.050700215 0.17157082 -389.17396 0 1423300 -389.17396 -389.17396 0.22275737 0.23648883 0.21643707 0.21534622 -389.17396 0 1423400 -389.17396 -389.17396 0.040488463 0.038268028 0.044124373 0.039072989 -389.17396 0 1423500 -389.17396 -389.17396 0.0059206376 -0.0023547027 0.01817059 0.0019460257 -389.17396 0 1423600 -389.17396 -389.17396 0.0046547617 0.0088808109 0.0073137115 -0.0022302373 -389.17396 0 1423700 -389.17396 -389.17396 1.2773821e-07 1.7862869e-07 -1.1203618e-07 3.1662211e-07 -389.17396 0 1423800 -389.17396 -389.17396 -2.1788489e-08 -1.766707e-08 -9.7934074e-08 5.0235678e-08 -389.17396 0 1423900 -389.17396 -389.17396 3.130982e-09 2.0947882e-09 -1.0822541e-09 8.380412e-09 -389.17396 0 1423912 -389.17396 -389.17396 1.4222576e-09 1.0374911e-09 1.8758783e-09 1.3534034e-09 -389.17396 0 Loop time of 1.50163 on 1 procs for 1397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.170765333 -389.173958965 -389.173958965 Force two-norm initial, final = 0.527134 4.15354e-12 Force max component initial, final = 0.459436 2.26366e-12 Final line search alpha, max atom move = 1 2.26366e-12 Iterations, force evaluations = 1397 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2862 | 1.2862 | 1.2862 | 0.0 | 85.66 Neigh | 0.038349 | 0.038349 | 0.038349 | 0.0 | 2.55 Comm | 0.042555 | 0.042555 | 0.042555 | 0.0 | 2.83 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.02 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.10 Other | | 0.1327 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 1423912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423912 -389.12244 -389.12244 216.44102 204.78552 33.697781 410.83975 -389.12244 0 1424000 -389.12595 -389.12595 -6.0542913 -8.9611634 -8.7407354 -0.46097509 -389.12595 0 1424100 -389.12597 -389.12597 -3.5062598 -5.7847389 -4.3935413 -0.34049922 -389.12597 0 1424200 -389.12598 -389.12598 -3.0863748 -4.2855517 0.54758171 -5.5211545 -389.12598 0 1424300 -389.12599 -389.12599 9.6442528 7.7582449 10.730326 10.444188 -389.12599 0 1424400 -389.12599 -389.12599 0.0097224155 0.019677717 0.026472482 -0.016982952 -389.12599 0 1424500 -389.12599 -389.12599 0.0014746357 0.0020584668 7.1798164e-05 0.0022936422 -389.12599 0 1424600 -389.12599 -389.12599 0.00020902281 0.0003338242 0.0002078881 8.5356123e-05 -389.12599 0 1424700 -389.12599 -389.12599 6.8587259e-07 8.0488921e-07 6.4428246e-07 6.084461e-07 -389.12599 0 1424781 -389.12599 -389.12599 8.1842781e-10 -1.8186818e-09 -1.1054178e-09 5.379383e-09 -389.12599 0 Loop time of 0.974392 on 1 procs for 869 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 = -389.122437739 -389.125991344 -389.125991344 Force two-norm initial, final = 0.572429 1.61272e-11 Force max component initial, final = 0.495675 6.48953e-12 Final line search alpha, max atom move = 1 6.48953e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79522 | 0.79522 | 0.79522 | 0.0 | 81.61 Neigh | 0.065685 | 0.065685 | 0.065685 | 0.0 | 6.74 Comm | 0.029566 | 0.029566 | 0.029566 | 0.0 | 3.03 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.09 Other | | 0.08286 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 130 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 : 1424781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424781 -389.08549 -389.08549 217.61884 216.60498 28.325446 407.9261 -389.08549 0 1424800 -389.08805 -389.08805 -74.782612 -51.497129 -100.09591 -72.754793 -389.08805 0 1424900 -389.08884 -389.08884 5.4144576 9.1801675 4.7386294 2.3245758 -389.08884 0 1425000 -389.08884 -389.08884 -0.9837494 -1.1879506 -1.1422464 -0.6210512 -389.08884 0 1425100 -389.08884 -389.08884 -0.39984133 -0.1579848 -0.53972739 -0.5018118 -389.08884 0 1425200 -389.08884 -389.08884 0.14355522 0.21891057 0.29868349 -0.086928388 -389.08884 0 1425300 -389.08884 -389.08884 0.065992969 0.16346285 0.2683756 -0.23385955 -389.08884 0 1425400 -389.08884 -389.08884 0.060587798 0.082786963 0.012531408 0.086445024 -389.08884 0 1425500 -389.08884 -389.08884 0.12379037 0.11859968 0.13219378 0.12057766 -389.08884 0 1425600 -389.08884 -389.08884 0.003902875 0.003937029 0.0059407177 0.0018308784 -389.08884 0 1425700 -389.08884 -389.08884 0.00029512453 0.00069120708 0.00058931198 -0.00039514545 -389.08884 0 1425800 -389.08884 -389.08884 3.0448461e-07 1.4884142e-06 4.8471142e-07 -1.0596718e-06 -389.08884 0 1425900 -389.08884 -389.08884 -6.3186928e-09 5.7098864e-10 -6.5136074e-10 -1.8875706e-08 -389.08884 0 1425975 -389.08884 -389.08884 1.6611816e-09 3.4652389e-10 8.9549983e-10 3.7415212e-09 -389.08884 0 Loop time of 1.31945 on 1 procs for 1194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.085491832 -389.088838868 -389.088838868 Force two-norm initial, final = 0.572496 6.13815e-12 Force max component initial, final = 0.492408 4.51599e-12 Final line search alpha, max atom move = 1 4.51599e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1334 | 1.1334 | 1.1334 | 0.0 | 85.90 Neigh | 0.029516 | 0.029516 | 0.029516 | 0.0 | 2.24 Comm | 0.037199 | 0.037199 | 0.037199 | 0.0 | 2.82 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.10 Other | | 0.1177 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1425975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425975 -389.06083 -389.06083 199.18986 205.24893 22.249461 370.0712 -389.06083 0 1426000 -389.0629 -389.0629 106.66541 107.60231 141.15815 71.235767 -389.0629 0 1426100 -389.0634 -389.0634 1.1538224 -0.48320508 1.4793464 2.4653259 -389.0634 0 1426200 -389.0634 -389.0634 0.92735286 1.4351012 -1.0528654 2.3998228 -389.0634 0 1426300 -389.06341 -389.06341 0.53642092 -0.025704235 1.1199828 0.51498424 -389.06341 0 1426400 -389.06341 -389.06341 0.025768776 -0.099652833 0.047954423 0.12900474 -389.06341 0 1426500 -389.06341 -389.06341 0.0010345231 -0.0012518203 0.002683038 0.0016723515 -389.06341 0 1426600 -389.06341 -389.06341 -0.00028300246 -0.00059315255 0.00021154953 -0.00046740435 -389.06341 0 1426700 -389.06341 -389.06341 8.0502874e-07 -2.2546191e-07 1.6832887e-06 9.5725942e-07 -389.06341 0 1426800 -389.06341 -389.06341 -2.7186622e-09 5.1523569e-09 -1.0906125e-08 -2.4022179e-09 -389.06341 0 1426850 -389.06341 -389.06341 1.3868928e-09 5.90891e-09 -1.3241093e-09 -4.2412223e-10 -389.06341 0 Loop time of 0.968353 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060834453 -389.063405785 -389.063405785 Force two-norm initial, final = 0.521994 7.76893e-12 Force max component initial, final = 0.446948 7.13861e-12 Final line search alpha, max atom move = 1 7.13861e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81674 | 0.81674 | 0.81674 | 0.0 | 84.34 Neigh | 0.038629 | 0.038629 | 0.038629 | 0.0 | 3.99 Comm | 0.027838 | 0.027838 | 0.027838 | 0.0 | 2.87 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.10 Other | | 0.08398 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1426850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426850 -389.04709 -389.04709 161.46568 168.26527 16.212608 299.91918 -389.04709 0 1426900 -389.04838 -389.04838 -26.823132 -32.311434 -29.784627 -18.373335 -389.04838 0 1427000 -389.04858 -389.04858 1.8772585 3.5419517 0.11773913 1.9720848 -389.04858 0 1427100 -389.04859 -389.04859 1.0563887 1.348652 2.4806986 -0.6601845 -389.04859 0 1427200 -389.04859 -389.04859 0.80461321 0.66914735 1.8480584 -0.10336611 -389.04859 0 1427300 -389.04859 -389.04859 0.2671055 0.25915866 0.45403889 0.08811896 -389.04859 0 1427400 -389.04859 -389.04859 0.030286523 0.095110572 0.024059063 -0.028310067 -389.04859 0 1427500 -389.04859 -389.04859 0.012712257 0.0067626811 0.03818326 -0.0068091693 -389.04859 0 1427600 -389.04859 -389.04859 0.00076644468 -0.0037460642 -0.00091962455 0.0069650227 -389.04859 0 1427700 -389.04859 -389.04859 -0.00059113112 -0.00015056256 -0.0017842319 0.00016140107 -389.04859 0 1427718 -389.04859 -389.04859 -1.0995265e-06 0.00011318135 -7.5359314e-05 -4.1120617e-05 -389.04859 0 Loop time of 0.946223 on 1 procs for 868 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 = -389.04709041 -389.048590829 -389.048590829 Force two-norm initial, final = 0.42234 2.57564e-07 Force max component initial, final = 0.362398 1.36792e-07 Final line search alpha, max atom move = 1 1.36792e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79935 | 0.79935 | 0.79935 | 0.0 | 84.48 Neigh | 0.036296 | 0.036296 | 0.036296 | 0.0 | 3.84 Comm | 0.027477 | 0.027477 | 0.027477 | 0.0 | 2.90 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.10 Other | | 0.082 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427718 -389.04186 -389.04186 110.50306 110.78233 11.103747 209.62312 -389.04186 0 1427800 -389.0424 -389.0424 1.2261418 6.2816784 -3.410632 0.80737906 -389.0424 0 1427900 -389.04243 -389.04243 -0.8538108 -0.86597647 -0.53776103 -1.1576949 -389.04243 0 1428000 -389.04243 -389.04243 0.025041309 0.082865765 0.11194999 -0.11969182 -389.04243 0 1428100 -389.04243 -389.04243 -0.0013575495 -0.0013357803 -0.0010392768 -0.0016975915 -389.04243 0 1428200 -389.04243 -389.04243 -2.2236501e-06 -2.3055793e-06 -2.2981979e-06 -2.067173e-06 -389.04243 0 1428206 -389.04243 -389.04243 -4.5225191e-09 3.2683869e-08 -4.1495438e-08 -4.7559884e-09 -389.04243 0 Loop time of 0.542191 on 1 procs for 488 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 = -389.041860666 -389.042433936 -389.042433936 Force two-norm initial, final = 0.289669 1.43489e-09 Force max component initial, final = 0.253389 3.72084e-10 Final line search alpha, max atom move = 1 3.72084e-10 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.449 | 0.449 | 0.449 | 0.0 | 82.81 Neigh | 0.030109 | 0.030109 | 0.030109 | 0.0 | 5.55 Comm | 0.015879 | 0.015879 | 0.015879 | 0.0 | 2.93 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.09 Other | | 0.04661 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428206 -389.04323 -389.04323 52.039225 39.943092 6.62587 109.54871 -389.04323 0 1428300 -389.0433 -389.0433 -1.792013 0.55838444 -8.2446794 2.310256 -389.0433 0 1428400 -389.0433 -389.0433 -0.007651625 -0.11171083 -0.0063235922 0.095079547 -389.0433 0 1428500 -389.0433 -389.0433 0.0053499934 0.0044678813 0.0062549737 0.0053271252 -389.0433 0 1428600 -389.0433 -389.0433 3.0302031e-05 3.3503656e-05 2.7826783e-05 2.9575654e-05 -389.0433 0 1428700 -389.0433 -389.0433 2.7590058e-08 2.2175862e-08 1.8269706e-07 -1.2210275e-07 -389.0433 0 1428800 -389.0433 -389.0433 1.6661814e-08 1.061242e-08 2.9965863e-08 9.4071587e-09 -389.0433 0 1428900 -389.0433 -389.0433 -1.3503254e-09 -2.9887571e-09 -9.7113825e-10 -9.1080972e-11 -389.0433 0 1428929 -389.0433 -389.0433 -5.5329492e-10 2.2619786e-09 -1.2314034e-09 -2.6904599e-09 -389.0433 0 Loop time of 0.756324 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 = -389.043225365 -389.04330398 -389.04330398 Force two-norm initial, final = 0.14172 4.93306e-12 Force max component initial, final = 0.132454 3.25288e-12 Final line search alpha, max atom move = 1 3.25288e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6573 | 0.6573 | 0.6573 | 0.0 | 86.91 Neigh | 0.011251 | 0.011251 | 0.011251 | 0.0 | 1.49 Comm | 0.020711 | 0.020711 | 0.020711 | 0.0 | 2.74 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.10 Other | | 0.06618 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1428929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428929 -389.05038 -389.05038 -7.7870225 -33.948419 3.7766791 6.8106727 -389.05038 0 1429000 -389.05049 -389.05049 -5.6354069 -6.4165114 -10.938552 0.44884309 -389.05049 0 1429100 -389.05049 -389.05049 -0.027432731 -0.04691057 -0.029239279 -0.006148344 -389.05049 0 1429200 -389.05049 -389.05049 -0.022963482 -0.01467335 -0.017721769 -0.036495327 -389.05049 0 1429300 -389.05049 -389.05049 4.6157613e-05 -0.0022569491 -0.0031977407 0.0055931626 -389.05049 0 1429400 -389.05049 -389.05049 7.8462374e-06 1.0123826e-05 1.0727963e-05 2.6869226e-06 -389.05049 0 1429500 -389.05049 -389.05049 2.4872377e-07 2.6196329e-07 2.6768932e-07 2.1651869e-07 -389.05049 0 1429530 -389.05049 -389.05049 -3.1325982e-08 -2.0968008e-08 -4.1581687e-08 -3.1428251e-08 -389.05049 0 Loop time of 0.658335 on 1 procs for 601 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 = -389.050381077 -389.050493883 -389.050493883 Force two-norm initial, final = 0.0535777 7.14787e-11 Force max component initial, final = 0.0410505 5.0277e-11 Final line search alpha, max atom move = 1 5.0277e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56788 | 0.56788 | 0.56788 | 0.0 | 86.26 Neigh | 0.013182 | 0.013182 | 0.013182 | 0.0 | 2.00 Comm | 0.018242 | 0.018242 | 0.018242 | 0.0 | 2.77 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.10 Other | | 0.05824 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429530 -389.0637 -389.0637 -64.517637 -102.54233 2.3754679 -93.386052 -389.0637 0 1429600 -389.0643 -389.0643 0.011346421 0.95737014 -3.1876776 2.2643467 -389.0643 0 1429700 -389.06432 -389.06432 -0.51150616 -0.99695008 0.3110402 -0.84860861 -389.06432 0 1429800 -389.06432 -389.06432 -0.24752377 -0.36222339 -0.23834737 -0.14200055 -389.06432 0 1429900 -389.06432 -389.06432 -0.11120717 -0.16573195 -0.14120293 -0.026686616 -389.06432 0 1430000 -389.06432 -389.06432 0.0056306697 0.007598796 0.014257053 -0.0049638401 -389.06432 0 1430100 -389.06432 -389.06432 -0.011450797 -0.0080785398 -0.0082686715 -0.01800518 -389.06432 0 1430200 -389.06432 -389.06432 -0.0022738777 -0.0022570068 -0.0024277327 -0.0021368936 -389.06432 0 1430300 -389.06432 -389.06432 -7.6035272e-05 -7.6356265e-05 -7.6834776e-05 -7.4914773e-05 -389.06432 0 1430345 -389.06432 -389.06432 -1.2682883e-06 -9.5231125e-07 -1.716072e-06 -1.1364817e-06 -389.06432 0 Loop time of 0.912282 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.063703914 -389.064321304 -389.064321304 Force two-norm initial, final = 0.179517 3.78438e-09 Force max component initial, final = 0.123988 2.0744e-09 Final line search alpha, max atom move = 1 2.0744e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78789 | 0.78789 | 0.78789 | 0.0 | 86.36 Neigh | 0.015576 | 0.015576 | 0.015576 | 0.0 | 1.71 Comm | 0.02526 | 0.02526 | 0.02526 | 0.0 | 2.77 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.10 Other | | 0.0825 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1430345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430345 -389.08435 -389.08435 -115.1786 -160.07551 0.80676791 -186.26704 -389.08435 0 1430400 -389.08573 -389.08573 -11.436554 -11.289477 -10.426497 -12.593687 -389.08573 0 1430500 -389.08578 -389.08578 -0.72241021 -1.2333406 -0.46257118 -0.47131886 -389.08578 0 1430600 -389.08578 -389.08578 -0.11686008 -0.090723358 -0.14394383 -0.11591307 -389.08578 0 1430700 -389.08578 -389.08578 0.0094516884 0.0053414171 0.012077106 0.010936542 -389.08578 0 1430800 -389.08578 -389.08578 1.3666057e-06 2.1685482e-05 -2.9349953e-05 1.1764289e-05 -389.08578 0 1430900 -389.08578 -389.08578 -8.8899561e-07 -1.2014564e-06 4.4182017e-08 -1.5097124e-06 -389.08578 0 1431000 -389.08578 -389.08578 1.0401553e-07 6.5739248e-08 1.8772445e-07 5.8582903e-08 -389.08578 0 1431016 -389.08578 -389.08578 -1.4578779e-08 -1.4631571e-08 -1.3864226e-08 -1.5240538e-08 -389.08578 0 Loop time of 0.727359 on 1 procs for 671 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 = -389.084354608 -389.085779208 -389.085779208 Force two-norm initial, final = 0.310841 3.56833e-11 Force max component initial, final = 0.225182 1.84241e-11 Final line search alpha, max atom move = 1 1.84241e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62195 | 0.62195 | 0.62195 | 0.0 | 85.51 Neigh | 0.019528 | 0.019528 | 0.019528 | 0.0 | 2.68 Comm | 0.02087 | 0.02087 | 0.02087 | 0.0 | 2.87 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.10 Other | | 0.06417 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 43 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 : 1431016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431016 -389.11358 -389.11358 -155.47233 -199.63377 -2.0218806 -264.76134 -389.11358 0 1431100 -389.1158 -389.1158 -10.401259 -2.9588501 -29.31591 1.0709818 -389.1158 0 1431200 -389.11585 -389.11585 0.0075700608 0.10439442 -0.0065981367 -0.075086103 -389.11585 0 1431300 -389.11585 -389.11585 0.11832514 0.11745033 0.10065127 0.13687382 -389.11585 0 1431400 -389.11585 -389.11585 2.6172113e-06 0.0049859671 -0.0042561527 -0.00072196274 -389.11585 0 1431482 -389.11585 -389.11585 -2.3054801e-05 -2.1886908e-05 -2.4867361e-05 -2.2410134e-05 -389.11585 0 Loop time of 0.523211 on 1 procs for 466 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.11357959 -389.115852392 -389.115852392 Force two-norm initial, final = 0.416855 7.43466e-08 Force max component initial, final = 0.319979 3.00366e-08 Final line search alpha, max atom move = 1 3.00366e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44029 | 0.44029 | 0.44029 | 0.0 | 84.15 Neigh | 0.020998 | 0.020998 | 0.020998 | 0.0 | 4.01 Comm | 0.015016 | 0.015016 | 0.015016 | 0.0 | 2.87 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.11 Other | | 0.04626 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1431482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431482 -389.15179 -389.15179 -182.42111 -217.17829 -6.397003 -323.68804 -389.15179 0 1431500 -389.15422 -389.15422 7.5422942 83.955426 61.245068 -122.57361 -389.15422 0 1431600 -389.15467 -389.15467 1.5179806 1.5222872 -1.3175947 4.3492494 -389.15467 0 1431700 -389.15467 -389.15467 0.10964667 -0.05526986 0.44174428 -0.057534421 -389.15467 0 1431800 -389.15467 -389.15467 0.79966157 0.94439876 0.76015609 0.69442985 -389.15467 0 1431900 -389.15468 -389.15468 0.18920419 0.27458083 -0.103708 0.39673974 -389.15468 0 1432000 -389.15468 -389.15468 -0.00079567162 0.0016816164 -0.00070849466 -0.0033601366 -389.15468 0 1432100 -389.15468 -389.15468 1.4958457e-05 4.0233132e-05 0.00018242981 -0.00017778757 -389.15468 0 1432200 -389.15468 -389.15468 2.1576027e-07 -3.5636073e-06 -2.5409287e-06 6.7518169e-06 -389.15468 0 1432300 -389.15468 -389.15468 -8.2653332e-09 4.3106682e-08 2.3561725e-08 -9.1464407e-08 -389.15468 0 1432400 -389.15468 -389.15468 -2.9160634e-09 3.2435558e-09 -6.2990205e-09 -5.6927254e-09 -389.15468 0 1432404 -389.15468 -389.15468 -4.8221005e-10 7.4990376e-10 -1.0556787e-09 -1.1408552e-09 -389.15468 0 Loop time of 0.975331 on 1 procs for 922 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.15178977 -389.154675172 -389.154675172 Force two-norm initial, final = 0.488586 4.71234e-12 Force max component initial, final = 0.391047 1.37828e-12 Final line search alpha, max atom move = 1 1.37828e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82775 | 0.82775 | 0.82775 | 0.0 | 84.87 Neigh | 0.034457 | 0.034457 | 0.034457 | 0.0 | 3.53 Comm | 0.027779 | 0.027779 | 0.027779 | 0.0 | 2.85 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.09 Other | | 0.08422 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1432404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432404 -389.19774 -389.19774 -194.20238 -212.08743 -11.505382 -359.01433 -389.19774 0 1432500 -389.20078 -389.20078 4.3219699 -6.0313598 12.149655 6.8476142 -389.20078 0 1432600 -389.2008 -389.2008 2.5668641 4.1912011 4.1894233 -0.68003204 -389.2008 0 1432700 -389.20081 -389.20081 2.9472483 4.8594835 -1.0656114 5.0478727 -389.20081 0 1432800 -389.20081 -389.20081 1.4278944 1.4302687 1.6123368 1.2410778 -389.20081 0 1432900 -389.20082 -389.20082 0.22832017 0.071937742 0.61374194 -0.00071916179 -389.20082 0 1433000 -389.20082 -389.20082 0.34016897 0.29046491 0.42000864 0.31003336 -389.20082 0 1433100 -389.20082 -389.20082 0.37315401 0.4747005 0.38689205 0.25786949 -389.20082 0 1433200 -389.20082 -389.20082 -0.0047267504 -0.00027851615 -0.0022964595 -0.011605275 -389.20082 0 1433300 -389.20082 -389.20082 -0.00099084147 -0.00068841067 -0.0013244068 -0.00095970689 -389.20082 0 1433400 -389.20082 -389.20082 -5.7131648e-06 -5.5262046e-06 -6.1928743e-06 -5.4204154e-06 -389.20082 0 1433500 -389.20082 -389.20082 1.7846117e-08 -8.3490878e-09 5.3635857e-08 8.2515825e-09 -389.20082 0 1433534 -389.20082 -389.20082 -3.8755174e-08 -4.7149515e-08 -3.222092e-08 -3.6895088e-08 -389.20082 0 Loop time of 1.19871 on 1 procs for 1130 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.197744148 -389.200815583 -389.200815583 Force two-norm initial, final = 0.521744 9.27443e-11 Force max component initial, final = 0.433542 5.6922e-11 Final line search alpha, max atom move = 1 5.6922e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0129 | 1.0129 | 1.0129 | 0.0 | 84.50 Neigh | 0.047313 | 0.047313 | 0.047313 | 0.0 | 3.95 Comm | 0.034656 | 0.034656 | 0.034656 | 0.0 | 2.89 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.10 Other | | 0.1025 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 108 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433534 -389.2482 -389.2482 -189.59182 -187.21751 -14.828089 -366.72986 -389.2482 0 1433600 -389.25093 -389.25093 30.891119 24.486552 24.932893 43.253913 -389.25093 0 1433700 -389.25098 -389.25098 2.9537034 2.7230094 2.1170056 4.0210951 -389.25098 0 1433800 -389.25098 -389.25098 -0.32010936 0.017493162 0.67676605 -1.6545873 -389.25098 0 1433900 -389.25098 -389.25098 -0.168443 -0.37403665 -0.2326122 0.10131984 -389.25098 0 1434000 -389.25098 -389.25098 0.00027066345 1.3561303e-06 0.0016457304 -0.00083509618 -389.25098 0 1434100 -389.25098 -389.25098 1.2785202e-05 1.6831546e-06 7.6936153e-05 -4.02637e-05 -389.25098 0 1434150 -389.25098 -389.25098 7.4402796e-07 1.4421507e-06 3.6690322e-07 4.2302998e-07 -389.25098 0 Loop time of 0.686191 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.248196029 -389.250983402 -389.250983402 Force two-norm initial, final = 0.51438 2.84553e-09 Force max component initial, final = 0.442671 1.74027e-09 Final line search alpha, max atom move = 1 1.74027e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57156 | 0.57156 | 0.57156 | 0.0 | 83.29 Neigh | 0.03526 | 0.03526 | 0.03526 | 0.0 | 5.14 Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 2.91 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.10 Other | | 0.05863 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1434150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434150 -389.29818 -389.29818 -170.99229 -150.07707 -15.047144 -347.85266 -389.29818 0 1434200 -389.30023 -389.30023 -34.172686 -48.015266 -42.149688 -12.353103 -389.30023 0 1434300 -389.30035 -389.30035 -3.83443 -4.3777021 -1.3837441 -5.7418437 -389.30035 0 1434400 -389.30035 -389.30035 -1.2197478 -0.38392137 -1.1210084 -2.1543136 -389.30035 0 1434500 -389.30035 -389.30035 -1.7848301 -0.32093895 -2.6669197 -2.3666318 -389.30035 0 1434600 -389.30035 -389.30035 -0.013079904 -0.015475591 -0.0042633468 -0.019500774 -389.30035 0 1434700 -389.30035 -389.30035 -2.3774131e-05 0.0001016226 -0.00026760778 9.466279e-05 -389.30035 0 1434800 -389.30035 -389.30035 -8.2600632e-07 -4.0374434e-07 -2.3927598e-06 3.1848521e-07 -389.30035 0 1434900 -389.30035 -389.30035 -2.2535598e-08 -6.419131e-07 2.4237695e-07 3.3192936e-07 -389.30035 0 1435000 -389.30035 -389.30035 -6.3097752e-09 -5.4465597e-09 -1.0054475e-10 -1.3382221e-08 -389.30035 0 1435100 -389.30035 -389.30035 -2.4202262e-09 -3.517618e-09 -2.7102204e-09 -1.0328402e-09 -389.30035 0 1435112 -389.30035 -389.30035 -1.7358416e-09 -1.6033574e-09 -1.340782e-09 -2.2633855e-09 -389.30035 0 Loop time of 1.09883 on 1 procs for 962 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 = -389.298180786 -389.300349568 -389.300349568 Force two-norm initial, final = 0.472071 5.05464e-12 Force max component initial, final = 0.419719 2.73125e-12 Final line search alpha, max atom move = 1 2.73125e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92872 | 0.92872 | 0.92872 | 0.0 | 84.52 Neigh | 0.041463 | 0.041463 | 0.041463 | 0.0 | 3.77 Comm | 0.031078 | 0.031078 | 0.031078 | 0.0 | 2.83 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.10 Other | | 0.09631 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1435112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435112 -389.34192 -389.34192 -142.9545 -110.61275 -11.84508 -306.40567 -389.34192 0 1435200 -389.34333 -389.34333 -0.0061945099 -8.8038271 11.06698 -2.2817369 -389.34333 0 1435300 -389.34334 -389.34334 -1.9649751 -2.6259771 -1.2956118 -1.9733363 -389.34334 0 1435400 -389.34334 -389.34334 -0.10007276 0.28959253 -0.8175521 0.22774129 -389.34334 0 1435500 -389.34334 -389.34334 -0.011507847 -0.010715222 -0.012399945 -0.011408375 -389.34334 0 1435600 -389.34334 -389.34334 -0.00014963102 -0.00014855323 -0.00017121393 -0.00012912591 -389.34334 0 1435700 -389.34334 -389.34334 -1.1038471e-09 1.0326838e-08 9.8390943e-09 -2.3477474e-08 -389.34334 0 1435767 -389.34334 -389.34334 6.2189761e-09 2.2540343e-08 -1.4661541e-08 1.0778127e-08 -389.34334 0 Loop time of 0.717169 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 = -389.341916144 -389.343340301 -389.343340301 Force two-norm initial, final = 0.404033 4.02936e-11 Force max component initial, final = 0.369584 2.71804e-11 Final line search alpha, max atom move = 1 2.71804e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60533 | 0.60533 | 0.60533 | 0.0 | 84.41 Neigh | 0.028796 | 0.028796 | 0.028796 | 0.0 | 4.02 Comm | 0.020348 | 0.020348 | 0.020348 | 0.0 | 2.84 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.09 Other | | 0.06192 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1435767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435767 -389.37384 -389.37384 -109.18513 -75.31445 -5.3087492 -246.93218 -389.37384 0 1435800 -389.37447 -389.37447 -11.22249 -11.358261 -12.410913 -9.8982976 -389.37447 0 1435900 -389.37458 -389.37458 -0.49991371 -2.1576696 -0.26033927 0.91826778 -389.37458 0 1436000 -389.37458 -389.37458 0.30561302 0.351896 0.26166555 0.30327753 -389.37458 0 1436036 -389.37458 -389.37458 -0.029142399 -0.021556188 -0.032711096 -0.033159915 -389.37458 0 Loop time of 0.334045 on 1 procs for 269 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 = -389.373836804 -389.374576302 -389.374576302 Force two-norm initial, final = 0.317682 8.4378e-05 Force max component initial, final = 0.297767 3.99907e-05 Final line search alpha, max atom move = 1 3.99907e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26347 | 0.26347 | 0.26347 | 0.0 | 78.87 Neigh | 0.032353 | 0.032353 | 0.032353 | 0.0 | 9.69 Comm | 0.010412 | 0.010412 | 0.010412 | 0.0 | 3.12 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.09 Other | | 0.02741 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436036 -389.38955 -389.38955 -72.029274 -46.413036 4.0945516 -173.76934 -389.38955 0 1436100 -389.38979 -389.38979 0.17288294 0.6447004 -3.3829168 3.2568652 -389.38979 0 1436200 -389.3898 -389.3898 -0.010947752 -0.13884907 0.095886432 0.010119384 -389.3898 0 1436300 -389.3898 -389.3898 0.0020160342 -0.012661839 0.035513089 -0.016803148 -389.3898 0 1436400 -389.3898 -389.3898 7.4561119e-05 -0.0076554574 0.0064423387 0.0014368021 -389.3898 0 1436415 -389.3898 -389.3898 -0.0093449425 -0.0047036793 -0.013465462 -0.0098656867 -389.3898 0 Loop time of 0.448466 on 1 procs for 379 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389546421 -389.389797264 -389.389797264 Force two-norm initial, final = 0.218922 2.09704e-05 Force max component initial, final = 0.209501 1.62312e-05 Final line search alpha, max atom move = 1 1.62312e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37549 | 0.37549 | 0.37549 | 0.0 | 83.73 Neigh | 0.019788 | 0.019788 | 0.019788 | 0.0 | 4.41 Comm | 0.01316 | 0.01316 | 0.01316 | 0.0 | 2.93 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.10 Other | | 0.03948 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436415 -389.38642 -389.38642 -31.427578 -22.876452 16.171611 -87.577894 -389.38642 0 1436500 -389.38647 -389.38647 7.4090493 11.02397 4.553991 6.6491871 -389.38647 0 1436600 -389.38647 -389.38647 -0.0029630798 -0.03778963 -0.0021223102 0.0310227 -389.38647 0 1436700 -389.38647 -389.38647 -0.00057318579 0.00081007879 -0.00083156047 -0.0016980757 -389.38647 0 1436800 -389.38647 -389.38647 7.2663063e-07 1.1324769e-06 1.3768924e-06 -3.2947744e-07 -389.38647 0 1436900 -389.38647 -389.38647 -1.0411838e-08 3.8822483e-08 2.768256e-09 -7.2826253e-08 -389.38647 0 1437000 -389.38647 -389.38647 3.1647845e-09 5.2333142e-09 7.8704562e-09 -3.609417e-09 -389.38647 0 1437002 -389.38647 -389.38647 2.3168882e-09 2.7585118e-09 1.3918049e-09 2.800348e-09 -389.38647 0 Loop time of 0.632543 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386420761 -389.386468232 -389.386468232 Force two-norm initial, final = 0.112202 8.25772e-12 Force max component initial, final = 0.105573 3.37595e-12 Final line search alpha, max atom move = 1 3.37595e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54163 | 0.54163 | 0.54163 | 0.0 | 85.63 Neigh | 0.015957 | 0.015957 | 0.015957 | 0.0 | 2.52 Comm | 0.017855 | 0.017855 | 0.017855 | 0.0 | 2.82 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.10 Other | | 0.05635 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 1437002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437002 -389.36381 -389.36381 14.496367 4.0624563 29.767965 9.6586803 -389.36381 0 1437100 -389.36401 -389.36401 1.9492821 2.9807875 1.4239975 1.4430613 -389.36401 0 1437200 -389.36401 -389.36401 -0.22002305 -0.84860616 0.083257584 0.10527943 -389.36401 0 1437300 -389.36401 -389.36401 -0.037090072 -0.19707638 0.15163115 -0.065824985 -389.36401 0 1437400 -389.36401 -389.36401 -0.0068350384 -0.0047323593 -0.013215896 -0.0025568596 -389.36401 0 1437500 -389.36401 -389.36401 -0.010460231 -0.010311608 -0.011410905 -0.0096581801 -389.36401 0 1437600 -389.36401 -389.36401 -0.0030956494 -0.0019518334 -0.0020720916 -0.0052630231 -389.36401 0 1437700 -389.36401 -389.36401 -1.9270949e-05 -2.883225e-05 -1.2123887e-06 -2.7768208e-05 -389.36401 0 1437800 -389.36401 -389.36401 -1.4005667e-07 -1.2052136e-07 -1.9106843e-07 -1.0858024e-07 -389.36401 0 1437900 -389.36401 -389.36401 1.2109261e-08 9.767119e-09 5.9896721e-09 2.0570992e-08 -389.36401 0 1437919 -389.36401 -389.36401 -1.7290663e-10 2.1342532e-11 9.5196314e-10 -1.4920256e-09 -389.36401 0 Loop time of 0.94031 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363809808 -389.364008466 -389.364008466 Force two-norm initial, final = 0.0640936 4.02342e-12 Force max component initial, final = 0.0358829 1.79856e-12 Final line search alpha, max atom move = 1 1.79856e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82766 | 0.82766 | 0.82766 | 0.0 | 88.02 Neigh | 0.003032 | 0.003032 | 0.003032 | 0.0 | 0.32 Comm | 0.025411 | 0.025411 | 0.025411 | 0.0 | 2.70 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.10 Other | | 0.08309 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 1437919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437919 -389.32335 -389.32335 64.706531 38.772997 43.017157 112.32944 -389.32335 0 1438000 -389.32409 -389.32409 1.0320377 2.0264106 -0.23455628 1.3042587 -389.32409 0 1438100 -389.32409 -389.32409 0.6148717 0.39567394 0.52560582 0.92333536 -389.32409 0 1438200 -389.32409 -389.32409 0.40091846 0.56403878 0.43041484 0.20830175 -389.32409 0 1438300 -389.32409 -389.32409 -0.13914882 -0.1447573 -0.13468056 -0.13800861 -389.32409 0 1438400 -389.32409 -389.32409 -0.0017861374 -0.0018505876 -0.0018843391 -0.0016234854 -389.32409 0 1438402 -389.32409 -389.32409 9.6629785e-05 5.8230941e-05 0.00015447809 7.7180327e-05 -389.32409 0 Loop time of 0.548346 on 1 procs for 483 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323349029 -389.324094117 -389.324094117 Force two-norm initial, final = 0.176109 6.89609e-07 Force max component initial, final = 0.135409 1.86237e-07 Final line search alpha, max atom move = 1 1.86237e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4649 | 0.4649 | 0.4649 | 0.0 | 84.78 Neigh | 0.01931 | 0.01931 | 0.01931 | 0.0 | 3.52 Comm | 0.015521 | 0.015521 | 0.015521 | 0.0 | 2.83 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.09 Other | | 0.048 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 1438402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438402 -389.26911 -389.26911 115.39695 78.606007 53.871001 213.71384 -389.26911 0 1438500 -389.27076 -389.27076 8.3318182 12.931232 6.6296732 5.4345495 -389.27076 0 1438600 -389.27077 -389.27077 0.96585669 0.95872554 0.48174109 1.4571034 -389.27077 0 1438700 -389.27077 -389.27077 0.72470698 0.89070803 0.014255563 1.2691573 -389.27077 0 1438800 -389.27077 -389.27077 -0.02422871 -0.082551413 -0.010679227 0.020544509 -389.27077 0 1438900 -389.27077 -389.27077 -0.0004568105 0.00027782228 -0.00091596089 -0.00073229289 -389.27077 0 1439000 -389.27077 -389.27077 -2.0354146e-05 -1.7803456e-05 -1.4513333e-05 -2.8745648e-05 -389.27077 0 1439100 -389.27077 -389.27077 -7.5218694e-06 -7.2283567e-06 -1.8873077e-06 -1.3449944e-05 -389.27077 0 1439200 -389.27077 -389.27077 -8.0455255e-08 -9.975863e-08 -7.1125049e-08 -7.0482084e-08 -389.27077 0 1439246 -389.27077 -389.27077 3.5493159e-09 1.119223e-08 -3.2241731e-09 2.679891e-09 -389.27077 0 Loop time of 0.87078 on 1 procs for 844 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 = -389.269105349 -389.270771032 -389.270771032 Force two-norm initial, final = 0.30725 1.7083e-11 Force max component initial, final = 0.25766 1.34977e-11 Final line search alpha, max atom move = 1 1.34977e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74175 | 0.74175 | 0.74175 | 0.0 | 85.18 Neigh | 0.028918 | 0.028918 | 0.028918 | 0.0 | 3.32 Comm | 0.024774 | 0.024774 | 0.024774 | 0.0 | 2.85 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.09 Other | | 0.07436 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 1439246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439246 -389.20719 -389.20719 163.37461 122.67657 60.650705 306.79656 -389.20719 0 1439300 -389.20993 -389.20993 -3.7751509 -6.0806006 -12.475328 7.2304762 -389.20993 0 1439400 -389.21005 -389.21005 2.1419936 -1.6437249 2.2585511 5.8111545 -389.21005 0 1439500 -389.21005 -389.21005 1.1920793 0.75133029 1.8868075 0.93810008 -389.21005 0 1439600 -389.21005 -389.21005 -0.16737899 -0.048719512 -0.64814874 0.19473127 -389.21005 0 1439700 -389.21005 -389.21005 0.036053075 0.42050046 -0.33459048 0.022249245 -389.21005 0 1439800 -389.21005 -389.21005 0.014415173 0.013469984 0.014993714 0.014781822 -389.21005 0 1439900 -389.21005 -389.21005 0.0037982428 0.0043251982 0.0035535379 0.0035159923 -389.21005 0 1440000 -389.21005 -389.21005 7.3462244e-07 1.4374018e-05 -2.1401173e-05 9.2310231e-06 -389.21005 0 1440100 -389.21005 -389.21005 3.5851206e-07 3.6150791e-07 3.3326095e-07 3.8076732e-07 -389.21005 0 1440155 -389.21005 -389.21005 4.2530098e-10 -1.7927538e-09 8.7267842e-10 2.1959783e-09 -389.21005 0 Loop time of 0.988693 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207193263 -389.210054902 -389.210054902 Force two-norm initial, final = 0.431542 1.14017e-11 Force max component initial, final = 0.369974 3.32308e-12 Final line search alpha, max atom move = 1 3.32308e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83588 | 0.83588 | 0.83588 | 0.0 | 84.54 Neigh | 0.03756 | 0.03756 | 0.03756 | 0.0 | 3.80 Comm | 0.028324 | 0.028324 | 0.028324 | 0.0 | 2.86 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.09 Other | | 0.08578 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440155 -389.14488 -389.14488 206.52865 171.69504 62.821545 385.06937 -389.14488 0 1440200 -389.14864 -389.14864 -11.461303 -59.886966 10.088137 15.41492 -389.14864 0 1440300 -389.14902 -389.14902 -0.33102442 0.15671805 -0.81717169 -0.33261961 -389.14902 0 1440400 -389.14902 -389.14902 -3.7160376 -3.0363316 -4.6583186 -3.4534626 -389.14902 0 1440500 -389.14902 -389.14902 -0.84756926 -0.63970614 -1.1639478 -0.73905387 -389.14902 0 1440600 -389.14902 -389.14902 0.0996463 0.34888651 -0.22314552 0.1731979 -389.14902 0 1440700 -389.14902 -389.14902 0.2800129 0.39638148 0.063517981 0.38013924 -389.14902 0 1440800 -389.14902 -389.14902 0.074254821 0.13185437 0.036209927 0.054700164 -389.14902 0 1440900 -389.14902 -389.14902 -0.00078450358 -2.5162503e-05 -0.0006943631 -0.0016339851 -389.14902 0 1441000 -389.14902 -389.14902 5.172217e-06 0.00010667517 -4.4447362e-05 -4.6711157e-05 -389.14902 0 1441100 -389.14902 -389.14902 6.0966197e-06 4.0332306e-06 6.6988379e-06 7.5577907e-06 -389.14902 0 1441200 -389.14902 -389.14902 -4.19501e-08 -8.1568348e-08 5.4057403e-07 -5.8485598e-07 -389.14902 0 1441240 -389.14902 -389.14902 3.4538595e-08 2.3131625e-08 4.220349e-08 3.8280671e-08 -389.14902 0 Loop time of 1.19151 on 1 procs for 1085 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144881673 -389.149023954 -389.149023954 Force two-norm initial, final = 0.540623 7.66735e-11 Force max component initial, final = 0.464535 5.09427e-11 Final line search alpha, max atom move = 1 5.09427e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0151 | 1.0151 | 1.0151 | 0.0 | 85.20 Neigh | 0.037517 | 0.037517 | 0.037517 | 0.0 | 3.15 Comm | 0.033587 | 0.033587 | 0.033587 | 0.0 | 2.82 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.10 Other | | 0.1038 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1441240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441240 -389.08934 -389.08934 239.87633 219.02446 59.976666 440.62786 -389.08934 0 1441300 -389.09419 -389.09419 -41.69467 -18.389539 -19.376773 -87.317698 -389.09419 0 1441400 -389.09452 -389.09452 0.68445489 0.39009025 0.91841277 0.74486164 -389.09452 0 1441500 -389.09452 -389.09452 -0.4269619 -0.37027217 -0.41203163 -0.4985819 -389.09452 0 1441600 -389.09452 -389.09452 -0.00016398436 0.0022233954 -0.00063471143 -0.0020806371 -389.09452 0 1441614 -389.09452 -389.09452 -7.8116194e-05 -0.012666941 -0.0084651373 0.02089773 -389.09452 0 Loop time of 0.476614 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.08933684 -389.094522469 -389.094522469 Force two-norm initial, final = 0.623021 3.13425e-05 Force max component initial, final = 0.53182 2.52207e-05 Final line search alpha, max atom move = 1 2.52207e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36535 | 0.36535 | 0.36535 | 0.0 | 76.66 Neigh | 0.056943 | 0.056943 | 0.056943 | 0.0 | 11.95 Comm | 0.015335 | 0.015335 | 0.015335 | 0.0 | 3.22 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.09 Other | | 0.03847 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 113 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441614 -389.04608 -389.04608 257.1915 254.67713 52.432942 464.46442 -389.04608 0 1441700 -389.05143 -389.05143 -31.656208 -45.314934 -17.199456 -32.454233 -389.05143 0 1441800 -389.05165 -389.05165 0.11931027 -0.18869819 0.36449457 0.18213442 -389.05165 0 1441900 -389.05166 -389.05166 0.078531394 0.90796394 -0.59887767 -0.073492082 -389.05166 0 1442000 -389.05166 -389.05166 0.012722649 -0.028146842 0.23513246 -0.16881767 -389.05166 0 1442100 -389.05166 -389.05166 0.10475702 0.1379046 0.079812003 0.096554455 -389.05166 0 1442200 -389.05166 -389.05166 0.0021258425 0.0020436673 0.0023347443 0.0019991158 -389.05166 0 1442300 -389.05166 -389.05166 0.00013283083 -0.00057983313 0.00070912597 0.00026919964 -389.05166 0 1442400 -389.05166 -389.05166 1.3378574e-06 1.0123146e-05 -7.9360846e-06 1.8265105e-06 -389.05166 0 1442500 -389.05166 -389.05166 1.559807e-08 8.6001132e-09 2.9964442e-08 8.2296559e-09 -389.05166 0 1442556 -389.05166 -389.05166 2.1496277e-09 2.51155e-09 4.9576383e-09 -1.0203053e-09 -389.05166 0 Loop time of 1.03054 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 = -389.046082762 -389.051655932 -389.051655932 Force two-norm initial, final = 0.664434 1.00349e-11 Force max component initial, final = 0.560927 5.99261e-12 Final line search alpha, max atom move = 1 5.99261e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88179 | 0.88179 | 0.88179 | 0.0 | 85.57 Neigh | 0.027919 | 0.027919 | 0.027919 | 0.0 | 2.71 Comm | 0.029065 | 0.029065 | 0.029065 | 0.0 | 2.82 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.10 Other | | 0.09055 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442556 -389.01751 -389.01751 253.38558 268.78386 41.560056 449.81283 -389.01751 0 1442600 -389.02201 -389.02201 -12.58418 -9.8354369 -11.395491 -16.521613 -389.02201 0 1442700 -389.02251 -389.02251 0.51627043 0.33884787 1.1646504 0.045312972 -389.02251 0 1442800 -389.02252 -389.02252 -0.11387806 0.2611331 -0.5097775 -0.092989782 -389.02252 0 1442900 -389.02252 -389.02252 -0.087898882 -0.18869702 -0.14694961 0.07194999 -389.02252 0 1443000 -389.02252 -389.02252 0.10063744 0.070534423 0.11423302 0.11714488 -389.02252 0 1443100 -389.02252 -389.02252 0.0010429254 0.0018902856 0.00021184939 0.0010266411 -389.02252 0 1443200 -389.02252 -389.02252 6.1254961e-06 9.4362904e-05 -9.2172722e-05 1.6186307e-05 -389.02252 0 1443300 -389.02252 -389.02252 7.8616784e-08 6.646872e-07 -1.1735765e-06 7.4473963e-07 -389.02252 0 1443382 -389.02252 -389.02252 1.2351483e-08 2.3478985e-08 5.2130405e-09 8.3624222e-09 -389.02252 0 Loop time of 0.935438 on 1 procs for 826 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 = -389.017508097 -389.022522567 -389.022522567 Force two-norm initial, final = 0.652655 3.80169e-11 Force max component initial, final = 0.543597 2.83879e-11 Final line search alpha, max atom move = 1 2.83879e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77306 | 0.77306 | 0.77306 | 0.0 | 82.64 Neigh | 0.052665 | 0.052665 | 0.052665 | 0.0 | 5.63 Comm | 0.027968 | 0.027968 | 0.027968 | 0.0 | 2.99 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.10 Other | | 0.08069 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 98 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 : 1443382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443382 -389.00232 -389.00232 226.57108 254.66506 29.205064 395.84312 -389.00232 0 1443400 -389.00489 -389.00489 24.346348 40.508871 35.993218 -3.4630456 -389.00489 0 1443500 -389.00593 -389.00593 4.6377687 9.7150801 5.5047819 -1.306556 -389.00593 0 1443600 -389.00596 -389.00596 -1.8033049 -2.3501222 -1.6253095 -1.434483 -389.00596 0 1443700 -389.00596 -389.00596 -0.56312722 -0.80867123 -1.0092741 0.12856368 -389.00596 0 1443800 -389.00596 -389.00596 0.011195793 0.021146946 -0.017139571 0.029580005 -389.00596 0 1443900 -389.00596 -389.00596 0.033999971 0.086737558 -0.090238308 0.10550066 -389.00596 0 1444000 -389.00596 -389.00596 0.1284785 0.17272713 0.19158481 0.021123551 -389.00596 0 1444100 -389.00596 -389.00596 0.0020407486 0.0021203133 0.0030591156 0.00094281699 -389.00596 0 1444200 -389.00596 -389.00596 0.00047566192 0.00062833591 0.00059410804 0.0002045418 -389.00596 0 1444300 -389.00596 -389.00596 6.0636019e-07 -5.2508908e-06 8.8830513e-06 -1.81308e-06 -389.00596 0 1444388 -389.00596 -389.00596 -3.757478e-08 -4.7223626e-08 -3.9390926e-08 -2.6109789e-08 -389.00596 0 Loop time of 1.09377 on 1 procs for 1006 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 = -389.002316498 -389.005964188 -389.005964188 Force two-norm initial, final = 0.583103 8.52437e-11 Force max component initial, final = 0.478696 5.71302e-11 Final line search alpha, max atom move = 1 5.71302e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92988 | 0.92988 | 0.92988 | 0.0 | 85.02 Neigh | 0.036405 | 0.036405 | 0.036405 | 0.0 | 3.33 Comm | 0.031246 | 0.031246 | 0.031246 | 0.0 | 2.86 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.10 Other | | 0.09497 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 66 Dangerous builds = 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 : 1444388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444388 -388.99663 -388.99663 179.09769 211.53443 16.874384 308.88424 -388.99663 0 1444400 -388.99793 -388.99793 -14.127359 -10.110482 -13.64986 -18.621736 -388.99793 0 1444500 -388.99864 -388.99864 3.7389917 5.6774717 2.403422 3.1360813 -388.99864 0 1444600 -388.99867 -388.99867 -0.69180987 -1.0101972 -0.62339334 -0.44183909 -388.99867 0 1444700 -388.99867 -388.99867 0.010029884 0.062509447 -0.0026045281 -0.029815266 -388.99867 0 1444773 -388.99867 -388.99867 7.0854391e-05 0.00033431691 0.0014227846 -0.0015445383 -388.99867 0 Loop time of 0.452499 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996633583 -388.998667888 -388.998667888 Force two-norm initial, final = 0.461775 1.10113e-05 Force max component initial, final = 0.373756 2.11425e-06 Final line search alpha, max atom move = 1 2.11425e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3612 | 0.3612 | 0.3612 | 0.0 | 79.82 Neigh | 0.03977 | 0.03977 | 0.03977 | 0.0 | 8.79 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 3.07 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.09 Other | | 0.03714 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1444773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444773 -388.99621 -388.99621 119.40786 147.26469 5.9333472 205.02556 -388.99621 0 1444800 -388.99684 -388.99684 18.712811 28.446654 -10.086142 37.777922 -388.99684 0 1444900 -388.99698 -388.99698 2.0175642 1.2992476 2.771641 1.9818039 -388.99698 0 1445000 -388.99699 -388.99699 0.76341354 0.24536576 1.1184117 0.92646316 -388.99699 0 1445100 -388.99699 -388.99699 0.84698818 1.4407354 0.26483817 0.83539093 -388.99699 0 1445200 -388.99699 -388.99699 0.0036128874 -0.013038666 0.0064988929 0.017378435 -388.99699 0 1445300 -388.99699 -388.99699 0.00073304869 0.00053494192 0.00052161563 0.0011425885 -388.99699 0 1445400 -388.99699 -388.99699 8.4123757e-07 7.3448657e-06 -3.1863799e-06 -1.6347731e-06 -388.99699 0 1445500 -388.99699 -388.99699 -5.2445773e-08 -2.8433492e-08 -8.9291139e-08 -3.9612688e-08 -388.99699 0 1445600 -388.99699 -388.99699 5.7304514e-10 1.4958439e-09 -5.705547e-10 7.9384624e-10 -388.99699 0 1445700 -388.99699 -388.99699 -4.4417854e-09 -5.9063379e-09 -8.9625525e-09 1.5435342e-09 -388.99699 0 1445702 -388.99699 -388.99699 7.3112502e-09 8.4535549e-09 1.5936138e-08 -2.4559426e-09 -388.99699 0 Loop time of 0.986816 on 1 procs for 929 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 = -388.996213788 -388.996987303 -388.996987303 Force two-norm initial, final = 0.309897 2.22003e-11 Force max component initial, final = 0.248195 1.92996e-11 Final line search alpha, max atom move = 1 1.92996e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85461 | 0.85461 | 0.85461 | 0.0 | 86.60 Neigh | 0.01587 | 0.01587 | 0.01587 | 0.0 | 1.61 Comm | 0.027313 | 0.027313 | 0.027313 | 0.0 | 2.77 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.10 Other | | 0.08786 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1445702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445702 -388.9982 -388.9982 53.629716 69.843259 -3.8013931 94.847283 -388.9982 0 1445800 -388.9983 -388.9983 -0.57897264 -1.4969729 0.12280815 -0.36275321 -388.9983 0 1445900 -388.9983 -388.9983 0.079706484 -0.0011025413 0.57858728 -0.33836529 -388.9983 0 1446000 -388.9983 -388.9983 -0.0031293305 -0.0042436723 0.0016278356 -0.0067721548 -388.9983 0 1446100 -388.9983 -388.9983 -2.6807342e-06 -1.696741e-06 -3.6337475e-06 -2.7117141e-06 -388.9983 0 1446200 -388.9983 -388.9983 4.625458e-08 5.4172121e-08 4.3287965e-08 4.1303653e-08 -388.9983 0 1446300 -388.9983 -388.9983 -2.1691519e-09 -6.3117081e-09 -4.077349e-10 2.1198719e-10 -388.9983 0 1446305 -388.9983 -388.9983 2.1866462e-09 -1.2845716e-09 2.1272404e-09 5.7172699e-09 -388.9983 0 Loop time of 0.661732 on 1 procs for 603 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 = -388.998197468 -388.99830334 -388.99830334 Force two-norm initial, final = 0.143549 1.00655e-11 Force max component initial, final = 0.11485 6.92297e-12 Final line search alpha, max atom move = 1 6.92297e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56179 | 0.56179 | 0.56179 | 0.0 | 84.90 Neigh | 0.02175 | 0.02175 | 0.02175 | 0.0 | 3.29 Comm | 0.018791 | 0.018791 | 0.018791 | 0.0 | 2.84 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.10 Other | | 0.05865 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1446305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446305 -389.00144 -389.00144 -14.613507 -13.789404 -12.569764 -17.481353 -389.00144 0 1446400 -389.0015 -389.0015 0.16869592 0.11591409 0.70728907 -0.3171154 -389.0015 0 1446500 -389.0015 -389.0015 0.58500894 0.88194279 0.30162458 0.57145945 -389.0015 0 1446600 -389.0015 -389.0015 0.29003162 0.079463481 0.4280206 0.36261078 -389.0015 0 1446700 -389.0015 -389.0015 -0.0013081819 0.0064361857 -0.017750459 0.0073897279 -389.0015 0 1446800 -389.0015 -389.0015 0.0077989331 0.0065125944 0.016901258 -1.7053687e-05 -389.0015 0 1446900 -389.0015 -389.0015 -6.2849958e-05 7.8417297e-05 1.3113231e-05 -0.0002800804 -389.0015 0 1447000 -389.0015 -389.0015 -0.001909865 -0.0021131328 -0.00085187373 -0.0027645886 -389.0015 0 1447100 -389.0015 -389.0015 6.5145703e-08 2.0835223e-07 -8.4872233e-08 7.1957114e-08 -389.0015 0 1447200 -389.0015 -389.0015 -2.01099e-09 1.0423731e-08 -2.0710579e-08 4.2538781e-09 -389.0015 0 1447242 -389.0015 -389.0015 3.7886573e-08 3.1935974e-08 2.236438e-08 5.9359366e-08 -389.0015 0 Loop time of 1.0239 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001437801 -389.001503133 -389.001503133 Force two-norm initial, final = 0.0377807 8.69018e-11 Force max component initial, final = 0.0211705 7.18853e-11 Final line search alpha, max atom move = 1 7.18853e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89493 | 0.89493 | 0.89493 | 0.0 | 87.40 Neigh | 0.0055289 | 0.0055289 | 0.0055289 | 0.0 | 0.54 Comm | 0.028076 | 0.028076 | 0.028076 | 0.0 | 2.74 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.12 Other | | 0.094 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1447242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447242 -389.00644 -389.00644 -81.279384 -95.56567 -20.178933 -128.09355 -389.00644 0 1447300 -389.00704 -389.00704 4.5950493 4.6362117 4.9917922 4.157144 -389.00704 0 1447400 -389.00706 -389.00706 1.2851845 1.6804743 0.7794776 1.3956016 -389.00706 0 1447500 -389.00706 -389.00706 0.20427565 0.46242589 0.11395025 0.036450806 -389.00706 0 1447600 -389.00706 -389.00706 0.052705898 0.062885992 0.061329182 0.033902519 -389.00706 0 1447700 -389.00706 -389.00706 0.00097396348 0.00084358895 0.0010072841 0.0010710174 -389.00706 0 1447800 -389.00706 -389.00706 1.2243597e-07 6.5571237e-08 5.1890242e-07 -2.1716575e-07 -389.00706 0 1447900 -389.00706 -389.00706 -2.0146236e-09 -2.3748188e-09 -5.0388796e-09 1.3698277e-09 -389.00706 0 1448000 -389.00706 -389.00706 5.0897291e-09 6.497565e-09 7.0143663e-09 1.757256e-09 -389.00706 0 1448003 -389.00706 -389.00706 1.766652e-09 -4.7381694e-11 -4.7262484e-10 5.8199626e-09 -389.00706 0 Loop time of 0.807497 on 1 procs for 761 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 = -389.006443026 -389.007062387 -389.007062387 Force two-norm initial, final = 0.202795 7.39593e-12 Force max component initial, final = 0.155117 7.04768e-12 Final line search alpha, max atom move = 1 7.04768e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69383 | 0.69383 | 0.69383 | 0.0 | 85.92 Neigh | 0.018473 | 0.018473 | 0.018473 | 0.0 | 2.29 Comm | 0.022827 | 0.022827 | 0.022827 | 0.0 | 2.83 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.10 Other | | 0.07142 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1448003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448003 -389.01528 -389.01528 -142.31493 -167.44236 -27.252192 -232.25022 -389.01528 0 1448100 -389.01692 -389.01692 6.6742756 0.68788641 9.8046315 9.5303089 -389.01692 0 1448200 -389.01696 -389.01696 0.33571684 0.37241896 0.12117702 0.51355455 -389.01696 0 1448300 -389.01696 -389.01696 0.5195895 -0.03211936 0.52386093 1.0670269 -389.01696 0 1448400 -389.01697 -389.01697 0.033518739 -0.41214806 0.20935583 0.30334845 -389.01697 0 1448500 -389.01697 -389.01697 0.0030837473 0.0802927 -0.026782145 -0.044259313 -389.01697 0 1448600 -389.01697 -389.01697 -4.6074734e-05 -0.0001733089 0.00024933586 -0.00021425117 -389.01697 0 1448654 -389.01697 -389.01697 -0.00078057208 -0.00091573982 -0.0010280757 -0.00039790073 -389.01697 0 Loop time of 0.727083 on 1 procs for 651 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 = -389.01528123 -389.0169653 -389.0169653 Force two-norm initial, final = 0.359182 1.81537e-06 Force max component initial, final = 0.281188 1.24411e-06 Final line search alpha, max atom move = 1 1.24411e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61164 | 0.61164 | 0.61164 | 0.0 | 84.12 Neigh | 0.029361 | 0.029361 | 0.029361 | 0.0 | 4.04 Comm | 0.021156 | 0.021156 | 0.021156 | 0.0 | 2.91 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.10 Other | | 0.06411 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448654 -389.03115 -389.03115 -195.7667 -224.51086 -35.034641 -327.75459 -389.03115 0 1448700 -389.03394 -389.03394 -70.343985 -52.764609 -83.196922 -75.070424 -389.03394 0 1448800 -389.03418 -389.03418 -15.498734 -16.480209 -14.875409 -15.140583 -389.03418 0 1448900 -389.03425 -389.03425 -0.086192555 -0.91571009 1.6562613 -0.99912888 -389.03425 0 1449000 -389.03425 -389.03425 -0.45969194 -0.26228294 -0.46516287 -0.65163001 -389.03425 0 1449100 -389.03425 -389.03425 0.21257498 0.24858918 0.17283184 0.2163039 -389.03425 0 1449200 -389.03425 -389.03425 -0.006893252 -0.0094675235 -0.010201728 -0.0010105045 -389.03425 0 1449300 -389.03425 -389.03425 0.0063047653 0.014561622 0.0064797858 -0.0021271118 -389.03425 0 1449400 -389.03425 -389.03425 -0.00031176134 -0.0003006596 -0.00032705028 -0.00030757416 -389.03425 0 1449500 -389.03425 -389.03425 5.9748771e-09 -9.3683511e-08 7.2485011e-08 3.9123131e-08 -389.03425 0 1449600 -389.03425 -389.03425 -3.4373315e-09 -5.3515281e-10 -2.4204171e-09 -7.3564245e-09 -389.03425 0 1449613 -389.03425 -389.03425 -2.9672094e-09 -2.6416253e-09 -2.8576086e-09 -3.4023942e-09 -389.03425 0 Loop time of 1.07954 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031150329 -389.034250008 -389.034250008 Force two-norm initial, final = 0.497019 7.42013e-12 Force max component initial, final = 0.396673 4.11777e-12 Final line search alpha, max atom move = 1 4.11777e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90136 | 0.90136 | 0.90136 | 0.0 | 83.49 Neigh | 0.048913 | 0.048913 | 0.048913 | 0.0 | 4.53 Comm | 0.032023 | 0.032023 | 0.032023 | 0.0 | 2.97 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.10 Other | | 0.09601 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 107 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 : 1449613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449613 -389.05753 -389.05753 -238.63278 -261.51302 -44.123701 -410.26161 -389.05753 0 1449700 -389.06191 -389.06191 29.990443 13.454737 16.625983 59.890608 -389.06191 0 1449800 -389.06208 -389.06208 0.12182925 -0.86200803 1.0914917 0.13600413 -389.06208 0 1449900 -389.06208 -389.06208 -0.3952016 -0.49242453 -0.25670014 -0.43648012 -389.06208 0 1450000 -389.06208 -389.06208 0.028878063 0.012781746 0.025283452 0.04856899 -389.06208 0 1450100 -389.06208 -389.06208 -6.5745903e-08 1.4720793e-05 -9.6971144e-06 -5.2209168e-06 -389.06208 0 1450200 -389.06208 -389.06208 -9.6992162e-06 -1.1696495e-05 -7.4261943e-06 -9.9749591e-06 -389.06208 0 1450300 -389.06208 -389.06208 -1.3504954e-08 1.0278522e-09 -2.2750799e-08 -1.8791917e-08 -389.06208 0 1450400 -389.06208 -389.06208 -3.0430253e-08 -1.4227887e-08 -6.0615227e-08 -1.6447646e-08 -389.06208 0 1450463 -389.06208 -389.06208 2.6679131e-09 1.6384325e-09 3.6196274e-09 2.7456794e-09 -389.06208 0 Loop time of 0.940263 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057531678 -389.062083253 -389.062083253 Force two-norm initial, final = 0.608449 7.75778e-12 Force max component initial, final = 0.496284 4.37516e-12 Final line search alpha, max atom move = 1 4.37516e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78944 | 0.78944 | 0.78944 | 0.0 | 83.96 Neigh | 0.039972 | 0.039972 | 0.039972 | 0.0 | 4.25 Comm | 0.027307 | 0.027307 | 0.027307 | 0.0 | 2.90 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.09 Other | | 0.08255 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450463 -389.09684 -389.09684 -266.7829 -273.73773 -53.972913 -472.63805 -389.09684 0 1450500 -389.1019 -389.1019 1.2423406 12.654387 -25.679061 16.751697 -389.1019 0 1450600 -389.10238 -389.10238 -22.888885 -42.69516 -17.660708 -8.310786 -389.10238 0 1450700 -389.10242 -389.10242 -0.64843468 -1.1665782 1.6014863 -2.3802122 -389.10242 0 1450800 -389.10242 -389.10242 -1.4291671 -0.35062102 -1.9475594 -1.9893208 -389.10242 0 1450900 -389.10242 -389.10242 -0.00018388181 0.0191967 -0.056558877 0.036810532 -389.10242 0 1451000 -389.10242 -389.10242 0.11657532 0.10265756 0.21395398 0.033114401 -389.10242 0 1451100 -389.10242 -389.10242 0.030420696 0.025750508 0.032920402 0.032591179 -389.10242 0 1451200 -389.10242 -389.10242 -5.6942014e-05 -0.002959118 -0.0012364142 0.0040247061 -389.10242 0 1451300 -389.10242 -389.10242 6.1659295e-09 -9.0229914e-08 1.9635214e-08 8.9092488e-08 -389.10242 0 1451400 -389.10242 -389.10242 2.3541486e-08 2.7916187e-08 2.4005546e-08 1.8702723e-08 -389.10242 0 1451424 -389.10242 -389.10242 -1.6794167e-09 -3.2581513e-09 -1.0949283e-09 -6.8517043e-10 -389.10242 0 Loop time of 1.02085 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.096840886 -389.102422626 -389.102422626 Force two-norm initial, final = 0.683521 6.25776e-12 Force max component initial, final = 0.5714 3.9371e-12 Final line search alpha, max atom move = 1 3.9371e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85463 | 0.85463 | 0.85463 | 0.0 | 83.72 Neigh | 0.047139 | 0.047139 | 0.047139 | 0.0 | 4.62 Comm | 0.029985 | 0.029985 | 0.029985 | 0.0 | 2.94 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.10 Other | | 0.08791 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1451424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451424 -389.14888 -389.14888 -275.18835 -259.30971 -61.506584 -504.74875 -389.14888 0 1451500 -389.15452 -389.15452 -17.571505 -11.612869 -24.123133 -16.978513 -389.15452 0 1451600 -389.15466 -389.15466 -0.19231659 0.37223809 -0.036661115 -0.91252674 -389.15466 0 1451700 -389.15466 -389.15466 0.077034673 -0.26236726 0.80067185 -0.30720057 -389.15466 0 1451800 -389.15466 -389.15466 -0.23288232 0.55016889 -2.3543641 1.1055482 -389.15466 0 1451900 -389.15466 -389.15466 0.0019710101 -0.00084439166 0.0054951061 0.0012623159 -389.15466 0 1452000 -389.15466 -389.15466 0.00062745055 0.00100268 0.00036984183 0.00050982989 -389.15466 0 1452100 -389.15466 -389.15466 6.2524307e-07 1.2720262e-06 -4.405903e-07 1.0442933e-06 -389.15466 0 1452200 -389.15466 -389.15466 -7.8435408e-08 -4.236136e-08 -7.0434663e-08 -1.225102e-07 -389.15466 0 1452300 -389.15466 -389.15466 7.7239725e-09 4.6736571e-08 1.3168865e-09 -2.488154e-08 -389.15466 0 1452358 -389.15466 -389.15466 -4.9674257e-10 -1.0673584e-09 -7.4774323e-12 -4.1539188e-10 -389.15466 0 Loop time of 1.02027 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.148878626 -389.154658325 -389.154658325 Force two-norm initial, final = 0.710908 3.28967e-12 Force max component initial, final = 0.609827 1.28889e-12 Final line search alpha, max atom move = 1 1.28889e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8667 | 0.8667 | 0.8667 | 0.0 | 84.95 Neigh | 0.032791 | 0.032791 | 0.032791 | 0.0 | 3.21 Comm | 0.02933 | 0.02933 | 0.02933 | 0.0 | 2.87 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.10 Other | | 0.09023 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452358 -389.20997 -389.20997 -263.70568 -223.62571 -64.578567 -502.91276 -389.20997 0 1452400 -389.21459 -389.21459 -36.590096 -36.937803 -36.716223 -36.116263 -389.21459 0 1452500 -389.2151 -389.2151 -0.59332565 -3.0708756 -0.85817072 2.1490694 -389.2151 0 1452600 -389.21511 -389.21511 0.53831624 0.57125553 -0.067608492 1.1113017 -389.21511 0 1452700 -389.21511 -389.21511 0.82558304 1.5205734 0.33598842 0.62018732 -389.21511 0 1452800 -389.21511 -389.21511 -0.04528571 0.032826206 -0.069648364 -0.099034971 -389.21511 0 1452900 -389.21511 -389.21511 -0.17428007 -0.16481566 -0.28379995 -0.074224596 -389.21511 0 1453000 -389.21511 -389.21511 0.023213905 0.056587044 -0.06132408 0.07437875 -389.21511 0 1453100 -389.21511 -389.21511 -0.21780567 -0.24605048 -0.1783089 -0.22905765 -389.21511 0 1453200 -389.21511 -389.21511 0.00042286913 0.0038071047 -0.0011388641 -0.0013996331 -389.21511 0 1453300 -389.21511 -389.21511 2.5442339e-06 8.0776262e-05 1.5559504e-05 -8.8703064e-05 -389.21511 0 1453400 -389.21511 -389.21511 1.8607349e-06 -6.037839e-06 1.2203561e-05 -5.8351761e-07 -389.21511 0 1453500 -389.21511 -389.21511 -1.1410392e-09 -2.4939933e-09 -5.3805066e-09 4.4513823e-09 -389.21511 0 1453532 -389.21511 -389.21511 -1.5255626e-08 -1.5373301e-08 -1.59778e-08 -1.4415778e-08 -389.21511 0 Loop time of 1.24408 on 1 procs for 1174 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209971127 -389.215107096 -389.215107096 Force two-norm initial, final = 0.690062 3.73751e-11 Force max component initial, final = 0.607225 1.92782e-11 Final line search alpha, max atom move = 1 1.92782e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0492 | 1.0492 | 1.0492 | 0.0 | 84.34 Neigh | 0.047683 | 0.047683 | 0.047683 | 0.0 | 3.83 Comm | 0.035834 | 0.035834 | 0.035834 | 0.0 | 2.88 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.02 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.10 Other | | 0.1098 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1453532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453532 -389.27375 -389.27375 -236.75427 -177.64161 -62.418253 -470.20296 -389.27375 0 1453600 -389.27755 -389.27755 -19.776819 -19.744762 -22.682108 -16.903586 -389.27755 0 1453700 -389.27772 -389.27772 0.31952159 -3.7610232 2.4612447 2.2583432 -389.27772 0 1453800 -389.27773 -389.27773 -0.35526911 -0.22234845 -0.51981401 -0.32364487 -389.27773 0 1453900 -389.27773 -389.27773 0.0011536722 0.015089789 -0.017057544 0.0054287722 -389.27773 0 1454000 -389.27773 -389.27773 -5.0218363e-06 -0.0001699301 0.00019662233 -4.175774e-05 -389.27773 0 1454100 -389.27773 -389.27773 7.8953543e-07 9.5640472e-07 2.1699756e-06 -7.5777405e-07 -389.27773 0 1454177 -389.27773 -389.27773 1.5178113e-08 8.9778263e-09 1.2893034e-08 2.3663478e-08 -389.27773 0 Loop time of 0.771443 on 1 procs for 645 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 = -389.273752077 -389.277725417 -389.277725417 Force two-norm initial, final = 0.629991 3.64297e-11 Force max component initial, final = 0.567408 2.8559e-11 Final line search alpha, max atom move = 1 2.8559e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62608 | 0.62608 | 0.62608 | 0.0 | 81.16 Neigh | 0.054231 | 0.054231 | 0.054231 | 0.0 | 7.03 Comm | 0.023542 | 0.023542 | 0.023542 | 0.0 | 3.05 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.09 Other | | 0.06673 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1454177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454177 -389.33281 -389.33281 -199.15185 -130.18753 -54.757155 -412.51087 -389.33281 0 1454200 -389.33489 -389.33489 47.739475 27.432729 29.127664 86.658031 -389.33489 0 1454300 -389.33545 -389.33545 3.7074415 3.6867304 2.4457282 4.989866 -389.33545 0 1454400 -389.33548 -389.33548 1.1814551 1.112758 1.4132646 1.0183425 -389.33548 0 1454500 -389.33548 -389.33548 0.29005147 0.13430912 0.25676952 0.47907576 -389.33548 0 1454600 -389.33548 -389.33548 -0.004540198 -0.00012056802 -0.00073574454 -0.012764282 -389.33548 0 1454700 -389.33548 -389.33548 -0.00021501149 -0.0019298891 -0.00046310366 0.0017479583 -389.33548 0 1454800 -389.33548 -389.33548 0.0007905732 0.0010094037 0.0022934707 -0.00093115473 -389.33548 0 1454900 -389.33548 -389.33548 -2.5152934e-08 5.6344281e-05 -8.7231884e-06 -4.7696552e-05 -389.33548 0 1455000 -389.33548 -389.33548 -1.0987928e-08 -2.2605939e-10 -1.2850435e-08 -1.9887289e-08 -389.33548 0 1455100 -389.33548 -389.33548 1.0491927e-08 1.2921786e-08 1.0427153e-08 8.1268409e-09 -389.33548 0 1455102 -389.33548 -389.33548 1.0715176e-09 1.2969021e-09 7.8589665e-10 1.1317541e-09 -389.33548 0 Loop time of 1.06989 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332812249 -389.335482536 -389.335482536 Force two-norm initial, final = 0.540919 3.31066e-12 Force max component initial, final = 0.497552 1.56357e-12 Final line search alpha, max atom move = 1 1.56357e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87459 | 0.87459 | 0.87459 | 0.0 | 81.75 Neigh | 0.068695 | 0.068695 | 0.068695 | 0.0 | 6.42 Comm | 0.032418 | 0.032418 | 0.032418 | 0.0 | 3.03 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.10 Other | | 0.09295 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 142 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455102 -389.38029 -389.38029 -155.88691 -88.330741 -42.362425 -336.96755 -389.38029 0 1455200 -389.38178 -389.38178 -2.9619255 -0.028186297 -5.5171086 -3.3404817 -389.38178 0 1455300 -389.3818 -389.3818 -2.430281 -3.5365445 -1.53463 -2.2196685 -389.3818 0 1455400 -389.38181 -389.38181 -0.083745941 -0.18133577 0.066188347 -0.1360904 -389.38181 0 1455500 -389.38181 -389.38181 0.010432163 0.0017750376 0.009166867 0.020354584 -389.38181 0 1455600 -389.38181 -389.38181 0.0070491849 0.0096938415 0.00017865592 0.011275057 -389.38181 0 1455700 -389.38181 -389.38181 -0.00019632829 0.00034026006 0.00099422128 -0.0019234662 -389.38181 0 1455755 -389.38181 -389.38181 4.8503826e-05 -0.00033104413 0.00051293355 -3.6377944e-05 -389.38181 0 Loop time of 0.719962 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38029335 -389.381805302 -389.381805302 Force two-norm initial, final = 0.433296 9.39265e-07 Force max component initial, final = 0.406282 6.18235e-07 Final line search alpha, max atom move = 1 6.18235e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60292 | 0.60292 | 0.60292 | 0.0 | 83.74 Neigh | 0.03165 | 0.03165 | 0.03165 | 0.0 | 4.40 Comm | 0.021154 | 0.021154 | 0.021154 | 0.0 | 2.94 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.09 Other | | 0.06343 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 1455755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455755 -389.41099 -389.41099 -111.50868 -57.76799 -27.08247 -249.67558 -389.41099 0 1455800 -389.4116 -389.4116 1.7410792 3.2526766 2.504177 -0.53361611 -389.4116 0 1455900 -389.41165 -389.41165 -4.1266782 -4.1665805 -1.7425838 -6.4708703 -389.41165 0 1456000 -389.41165 -389.41165 0.33766779 0.26563928 0.21083749 0.5365266 -389.41165 0 1456100 -389.41165 -389.41165 -0.00073780996 0.0021633986 -0.0010634437 -0.0033133847 -389.41165 0 1456200 -389.41165 -389.41165 -3.565761e-05 -4.8173403e-05 -3.6810602e-05 -2.1988825e-05 -389.41165 0 1456300 -389.41165 -389.41165 -1.0298101e-06 -5.6338313e-06 1.6323961e-06 9.1200493e-07 -389.41165 0 1456400 -389.41165 -389.41165 9.262049e-10 -3.2129884e-09 -1.1284409e-09 7.1200439e-09 -389.41165 0 1456412 -389.41165 -389.41165 -1.6432336e-08 -1.7433477e-08 -1.1103752e-08 -2.075978e-08 -389.41165 0 Loop time of 0.728183 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41099226 -389.411648713 -389.411648713 Force two-norm initial, final = 0.315757 3.70953e-11 Force max component initial, final = 0.300949 2.5026e-11 Final line search alpha, max atom move = 1 2.5026e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.602 | 0.602 | 0.602 | 0.0 | 82.67 Neigh | 0.038852 | 0.038852 | 0.038852 | 0.0 | 5.34 Comm | 0.021876 | 0.021876 | 0.021876 | 0.0 | 3.00 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.09 Other | | 0.06464 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1456412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456412 -389.42183 -389.42183 -65.342824 -33.957921 -11.059376 -151.01118 -389.42183 0 1456500 -389.42198 -389.42198 5.2527425 2.3663396 4.7734737 8.618414 -389.42198 0 1456600 -389.42199 -389.42199 -0.30428399 -0.056441715 -0.44707535 -0.4093349 -389.42199 0 1456700 -389.42199 -389.42199 0.00086605071 0.00052361654 0.00048187056 0.001592665 -389.42199 0 1456800 -389.42199 -389.42199 2.3018267e-06 -2.8193531e-05 -3.4725416e-05 6.9824426e-05 -389.42199 0 1456900 -389.42199 -389.42199 1.0946332e-09 5.4142114e-08 1.4544976e-07 -1.9630798e-07 -389.42199 0 1456945 -389.42199 -389.42199 3.9480723e-09 6.3576836e-09 3.299324e-09 2.1872092e-09 -389.42199 0 Loop time of 0.591031 on 1 procs for 533 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 = -389.421828629 -389.421986293 -389.421986293 Force two-norm initial, final = 0.188154 1.14072e-11 Force max component initial, final = 0.181988 7.66078e-12 Final line search alpha, max atom move = 1 7.66078e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49749 | 0.49749 | 0.49749 | 0.0 | 84.17 Neigh | 0.023261 | 0.023261 | 0.023261 | 0.0 | 3.94 Comm | 0.017081 | 0.017081 | 0.017081 | 0.0 | 2.89 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.10 Other | | 0.05249 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1456945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456945 -389.4119 -389.4119 -16.786366 -8.5651175 4.1622777 -45.956257 -389.4119 0 1457000 -389.41195 -389.41195 -0.78758219 -0.77072046 -0.20732106 -1.3847051 -389.41195 0 1457100 -389.41195 -389.41195 -0.098577592 -0.25403827 -0.0091377283 -0.032556775 -389.41195 0 1457200 -389.41195 -389.41195 -0.0013952605 0.00608059 -0.0061790187 -0.0040873527 -389.41195 0 1457300 -389.41195 -389.41195 0.00049591381 0.00049801879 0.0004957848 0.00049393784 -389.41195 0 1457400 -389.41195 -389.41195 3.470807e-07 6.8627264e-07 9.2589407e-08 2.6238006e-07 -389.41195 0 1457445 -389.41195 -389.41195 -1.3311635e-09 8.1998529e-10 4.8081075e-10 -5.2942866e-09 -389.41195 0 Loop time of 0.501201 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411901009 -389.411946425 -389.411946425 Force two-norm initial, final = 0.0621851 2.60768e-11 Force max component initial, final = 0.0553775 7.77542e-12 Final line search alpha, max atom move = 1 7.77542e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43811 | 0.43811 | 0.43811 | 0.0 | 87.41 Neigh | 0.0040216 | 0.0040216 | 0.0040216 | 0.0 | 0.80 Comm | 0.014031 | 0.014031 | 0.014031 | 0.0 | 2.80 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.10 Other | | 0.04443 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1457445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457445 -389.3827 -389.3827 31.687626 19.624336 17.019436 58.419105 -389.3827 0 1457500 -389.383 -389.383 -0.49798728 0.49449856 -0.99799232 -0.99046809 -389.383 0 1457600 -389.383 -389.383 -0.01498503 0.040787448 -0.11659038 0.030847844 -389.383 0 1457700 -389.383 -389.383 0.0098467754 0.00065440805 0.032239082 -0.0033531634 -389.383 0 1457800 -389.383 -389.383 -0.012221884 -0.012310536 -0.012345401 -0.012009715 -389.383 0 1457900 -389.383 -389.383 -2.1879013e-05 5.7089544e-06 -8.9962843e-05 1.8616851e-05 -389.383 0 1458000 -389.383 -389.383 -1.72164e-09 -8.6648202e-09 -9.3535788e-10 4.435258e-09 -389.383 0 1458061 -389.383 -389.383 -2.865672e-08 3.2535707e-09 -2.9595564e-08 -5.9628166e-08 -389.383 0 Loop time of 0.665912 on 1 procs for 616 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 = -389.382699304 -389.383001457 -389.383001457 Force two-norm initial, final = 0.0976432 8.24162e-11 Force max component initial, final = 0.070394 7.18499e-11 Final line search alpha, max atom move = 1 7.18499e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56972 | 0.56972 | 0.56972 | 0.0 | 85.55 Neigh | 0.016767 | 0.016767 | 0.016767 | 0.0 | 2.52 Comm | 0.019032 | 0.019032 | 0.019032 | 0.0 | 2.86 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.10 Other | | 0.0596 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 36 Dangerous builds = 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 : 1458061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458061 -389.33796 -389.33796 78.964811 52.650328 26.866979 157.37713 -389.33796 0 1458100 -389.33877 -389.33877 -8.3403373 0.38034725 -15.772708 -9.6286506 -389.33877 0 1458200 -389.33883 -389.33883 0.95285976 1.2198476 2.1027618 -0.4640301 -389.33883 0 1458300 -389.33883 -389.33883 -0.33525549 -0.27955049 -0.47951358 -0.24670241 -389.33883 0 1458400 -389.33883 -389.33883 -0.0028192941 -0.0027802634 -0.0035817859 -0.0020958329 -389.33883 0 1458500 -389.33883 -389.33883 -5.3878424e-07 1.2802466e-05 1.1342734e-05 -2.5761553e-05 -389.33883 0 1458600 -389.33883 -389.33883 -2.7225778e-09 -9.9586718e-09 7.6333265e-09 -5.8423882e-09 -389.33883 0 1458639 -389.33883 -389.33883 1.8885327e-08 -2.735453e-08 5.2680436e-08 3.1330075e-08 -389.33883 0 Loop time of 0.630258 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 = -389.337963689 -389.338827384 -389.338827384 Force two-norm initial, final = 0.222148 8.33499e-11 Force max component initial, final = 0.189649 6.34948e-11 Final line search alpha, max atom move = 1 6.34948e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5249 | 0.5249 | 0.5249 | 0.0 | 83.28 Neigh | 0.031102 | 0.031102 | 0.031102 | 0.0 | 4.93 Comm | 0.018578 | 0.018578 | 0.018578 | 0.0 | 2.95 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.09 Other | | 0.05496 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1458639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458639 -389.28309 -389.28309 125.57516 93.799154 33.950206 248.97612 -389.28309 0 1458700 -389.28468 -389.28468 -3.1016233 -4.4788162 -2.9220404 -1.9040133 -389.28468 0 1458800 -389.28473 -389.28473 0.93360601 1.7941205 -0.40656947 1.413267 -389.28473 0 1458900 -389.28473 -389.28473 0.59987851 0.22488611 1.2677246 0.30702483 -389.28473 0 1459000 -389.28473 -389.28473 -0.012332998 -0.027574879 0.0080878665 -0.017511983 -389.28473 0 1459100 -389.28473 -389.28473 0.39718218 0.41162376 0.28810864 0.49181415 -389.28473 0 1459200 -389.28473 -389.28473 0.022043227 0.044851272 -0.034269768 0.055548176 -389.28473 0 1459300 -389.28473 -389.28473 -0.056542229 -0.045310285 -0.073123256 -0.051193146 -389.28473 0 1459400 -389.28473 -389.28473 -0.010297558 -0.011179507 -0.0097689111 -0.0099442558 -389.28473 0 1459500 -389.28473 -389.28473 -0.00014539322 -0.00016355223 -0.0001249246 -0.00014770283 -389.28473 0 1459600 -389.28473 -389.28473 -1.3498632e-06 -1.248107e-06 -4.2651557e-06 1.4636731e-06 -389.28473 0 1459700 -389.28473 -389.28473 1.2176558e-07 5.8378375e-08 2.0654973e-07 1.0036864e-07 -389.28473 0 1459774 -389.28473 -389.28473 -3.7400812e-09 -2.4906338e-09 -4.4461206e-09 -4.2834891e-09 -389.28473 0 Loop time of 1.22286 on 1 procs for 1135 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 = -389.28308995 -389.284734285 -389.284734285 Force two-norm initial, final = 0.343625 1.05353e-11 Force max component initial, final = 0.300079 5.36045e-12 Final line search alpha, max atom move = 1 5.36045e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.043 | 1.043 | 1.043 | 0.0 | 85.29 Neigh | 0.035545 | 0.035545 | 0.035545 | 0.0 | 2.91 Comm | 0.035106 | 0.035106 | 0.035106 | 0.0 | 2.87 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.10 Other | | 0.1078 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 79 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459774 -389.22445 -389.22445 167.1153 137.41882 37.397541 326.52953 -389.22445 0 1459800 -389.22661 -389.22661 -42.293349 -25.184528 -79.591049 -22.10447 -389.22661 0 1459900 -389.22694 -389.22694 3.4119631 4.2735488 0.26209153 5.700249 -389.22694 0 1460000 -389.22694 -389.22694 0.31490087 0.28426517 0.26591454 0.3945229 -389.22694 0 1460100 -389.22694 -389.22694 0.16785975 0.2132737 0.099867822 0.19043773 -389.22694 0 1460200 -389.22694 -389.22694 0.22332067 0.31706834 0.18133061 0.17156305 -389.22694 0 1460300 -389.22694 -389.22694 -0.0010003974 -0.0097653714 0.013542619 -0.0067784399 -389.22694 0 1460301 -389.22694 -389.22694 0.00044012765 0.00052018402 0.00067105338 0.00012914555 -389.22694 0 Loop time of 0.572686 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22444522 -389.226944379 -389.226944379 Force two-norm initial, final = 0.449854 4.73974e-06 Force max component initial, final = 0.393651 1.19001e-06 Final line search alpha, max atom move = 1 1.19001e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48416 | 0.48416 | 0.48416 | 0.0 | 84.54 Neigh | 0.021196 | 0.021196 | 0.021196 | 0.0 | 3.70 Comm | 0.016265 | 0.016265 | 0.016265 | 0.0 | 2.84 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.10 Other | | 0.0504 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460301 -389.27397 -389.27397 -187.1966 -71.207695 -123.39964 -366.98247 -389.27397 0 1460400 -389.2762 -389.2762 -41.787227 -53.832043 -34.569441 -36.960198 -389.2762 0 1460500 -389.27623 -389.27623 1.8594503 4.8737814 2.4339531 -1.7293836 -389.27623 0 1460600 -389.27623 -389.27623 1.7978337 0.82564202 3.5193346 1.0485246 -389.27623 0 1460700 -389.27623 -389.27623 -0.27057878 -0.23570724 -0.25740875 -0.31862036 -389.27623 0 1460800 -389.27623 -389.27623 -0.010152349 0.024126785 -0.046452022 -0.0081318087 -389.27623 0 1460900 -389.27623 -389.27623 -0.013093763 0.013368069 0.023683394 -0.076332753 -389.27623 0 1461000 -389.27623 -389.27623 -0.027825255 -0.01657453 -0.039051868 -0.027849367 -389.27623 0 1461100 -389.27623 -389.27623 8.0989394e-06 0.00031806718 0.00024092001 -0.00053469037 -389.27623 0 1461200 -389.27623 -389.27623 -1.3644888e-05 -1.7798113e-05 -5.9194438e-06 -1.7217107e-05 -389.27623 0 1461282 -389.27623 -389.27623 -6.886321e-09 4.1357683e-09 2.641922e-08 -5.1213951e-08 -389.27623 0 Loop time of 1.08165 on 1 procs for 981 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 = -389.273971337 -389.276234705 -389.276234705 Force two-norm initial, final = 0.488244 1.07438e-10 Force max component initial, final = 0.442575 6.17706e-11 Final line search alpha, max atom move = 1 6.17706e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91218 | 0.91218 | 0.91218 | 0.0 | 84.33 Neigh | 0.042508 | 0.042508 | 0.042508 | 0.0 | 3.93 Comm | 0.031322 | 0.031322 | 0.031322 | 0.0 | 2.90 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.10 Other | | 0.0944 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1461282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461282 -389.21851 -389.21851 181.05274 154.2181 32.991427 355.9487 -389.21851 0 1461300 -389.22052 -389.22052 -41.322838 42.664214 -166.90132 0.26859252 -389.22052 0 1461400 -389.22104 -389.22104 -0.63280778 0.74180663 -2.6275782 -0.012651735 -389.22104 0 1461500 -389.22104 -389.22104 0.022754174 0.17364266 -0.17415442 0.068774286 -389.22104 0 1461600 -389.22104 -389.22104 0.0035371405 -0.0028959191 0.013921839 -0.00041449826 -389.22104 0 1461627 -389.22104 -389.22104 -0.047733297 -0.011567419 -0.057078083 -0.074554388 -389.22104 0 Loop time of 0.414887 on 1 procs for 345 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 = -389.218508418 -389.221038877 -389.221038877 Force two-norm initial, final = 0.4866 0.000115221 Force max component initial, final = 0.429111 8.98685e-05 Final line search alpha, max atom move = 1 8.98685e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34447 | 0.34447 | 0.34447 | 0.0 | 83.03 Neigh | 0.02099 | 0.02099 | 0.02099 | 0.0 | 5.06 Comm | 0.012295 | 0.012295 | 0.012295 | 0.0 | 2.96 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.10 Other | | 0.03665 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461627 -389.16842 -389.16842 201.50049 182.28123 30.978295 391.24194 -389.16842 0 1461700 -389.17126 -389.17126 -5.5420871 15.664222 -5.2918037 -26.998679 -389.17126 0 1461800 -389.17133 -389.17133 -1.9912253 -1.7928108 -0.66408707 -3.5167779 -389.17133 0 1461900 -389.17133 -389.17133 -1.375061 -2.7806323 -0.23043442 -1.1141163 -389.17133 0 1462000 -389.17133 -389.17133 0.01482574 0.042893615 -0.011515813 0.013099418 -389.17133 0 1462100 -389.17133 -389.17133 0.00082055155 -0.006001847 0.0068561861 0.0016073156 -389.17133 0 1462200 -389.17133 -389.17133 -1.7335301e-07 -5.0415695e-06 3.3127889e-06 1.2087216e-06 -389.17133 0 1462300 -389.17133 -389.17133 2.0290822e-06 2.0290179e-06 2.237095e-06 1.8211338e-06 -389.17133 0 1462340 -389.17133 -389.17133 -1.0107076e-08 -1.1135454e-08 -9.0890561e-09 -1.0096718e-08 -389.17133 0 Loop time of 0.806898 on 1 procs for 713 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 = -389.168424437 -389.17133086 -389.17133086 Force two-norm initial, final = 0.537372 2.20427e-11 Force max component initial, final = 0.471835 1.34335e-11 Final line search alpha, max atom move = 1 1.34335e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67085 | 0.67085 | 0.67085 | 0.0 | 83.14 Neigh | 0.040671 | 0.040671 | 0.040671 | 0.0 | 5.04 Comm | 0.023708 | 0.023708 | 0.023708 | 0.0 | 2.94 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.10 Other | | 0.07075 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 1462340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462340 -389.12813 -389.12813 206.25734 195.07849 27.323017 396.37052 -389.12813 0 1462400 -389.13076 -389.13076 -0.12495126 -2.0964232 10.050771 -8.3292015 -389.13076 0 1462500 -389.13097 -389.13097 -2.146214 -3.6920285 -2.4673046 -0.27930885 -389.13097 0 1462600 -389.13097 -389.13097 -0.56634875 -1.2235884 -0.52020342 0.044745522 -389.13097 0 1462700 -389.13097 -389.13097 0.079129749 -0.26429015 0.32816464 0.17351476 -389.13097 0 1462800 -389.13097 -389.13097 0.0015364253 0.010136234 -0.0053657132 -0.00016124439 -389.13097 0 1462900 -389.13097 -389.13097 0.00083781506 0.00070751699 0.0010025617 0.00080336654 -389.13097 0 1463000 -389.13097 -389.13097 3.5743651e-05 9.0875656e-05 2.6146712e-06 1.3740625e-05 -389.13097 0 1463100 -389.13097 -389.13097 -1.1095857e-08 -9.1686839e-08 -7.3538465e-08 1.3193773e-07 -389.13097 0 1463200 -389.13097 -389.13097 2.6359497e-09 -3.7536395e-09 7.5167827e-09 4.1447058e-09 -389.13097 0 1463294 -389.13097 -389.13097 2.4435847e-10 1.259902e-09 -4.9012005e-10 -3.6706531e-11 -389.13097 0 Loop time of 1.01601 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.128131866 -389.130969289 -389.130969289 Force two-norm initial, final = 0.546844 4.58787e-12 Force max component initial, final = 0.47823 1.52057e-12 Final line search alpha, max atom move = 1 1.52057e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85648 | 0.85648 | 0.85648 | 0.0 | 84.30 Neigh | 0.041352 | 0.041352 | 0.041352 | 0.0 | 4.07 Comm | 0.029423 | 0.029423 | 0.029423 | 0.0 | 2.90 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.10 Other | | 0.08757 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 82 Dangerous builds = 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 : 1463294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463294 -389.09946 -389.09946 192.90432 187.24554 22.993193 368.47423 -389.09946 0 1463300 -389.10054 -389.10054 -96.006976 -100.99788 -239.15112 52.128069 -389.10054 0 1463400 -389.10171 -389.10171 2.0712526 0.68197165 6.080443 -0.54865675 -389.10171 0 1463500 -389.10174 -389.10174 0.077826745 0.45981966 -0.070409026 -0.1559304 -389.10174 0 1463600 -389.10174 -389.10174 0.4009013 0.87934617 0.69883381 -0.37547608 -389.10174 0 1463700 -389.10174 -389.10174 -0.0011315549 -0.12507433 -0.043873804 0.16555347 -389.10174 0 1463800 -389.10174 -389.10174 -0.00081498749 0.0089435193 0.011904605 -0.023293087 -389.10174 0 1463900 -389.10174 -389.10174 -0.012340401 -0.0045502682 -0.0054380618 -0.027032873 -389.10174 0 1464000 -389.10174 -389.10174 0.012996708 0.015948707 0.010456375 0.012585041 -389.10174 0 1464100 -389.10174 -389.10174 2.422469e-05 5.2304594e-05 5.4008955e-05 -3.363948e-05 -389.10174 0 1464200 -389.10174 -389.10174 1.6131999e-09 -1.2814654e-08 1.504158e-08 2.6126737e-09 -389.10174 0 1464212 -389.10174 -389.10174 -1.0690766e-09 -2.9322901e-09 -6.4924808e-10 3.7430835e-10 -389.10174 0 Loop time of 1.01076 on 1 procs for 918 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 = -389.099459794 -389.101742788 -389.101742788 Force two-norm initial, final = 0.509202 1.00354e-11 Force max component initial, final = 0.444779 3.54052e-12 Final line search alpha, max atom move = 1 3.54052e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84381 | 0.84381 | 0.84381 | 0.0 | 83.48 Neigh | 0.048346 | 0.048346 | 0.048346 | 0.0 | 4.78 Comm | 0.02931 | 0.02931 | 0.02931 | 0.0 | 2.90 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.09 Other | | 0.08814 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464212 -389.08208 -389.08208 161.01729 155.66929 18.651701 308.73086 -389.08208 0 1464300 -389.08348 -389.08348 8.7866659 6.860609 10.9571 8.5422885 -389.08348 0 1464400 -389.08349 -389.08349 0.7873755 1.384759 -0.057558336 1.0349258 -389.08349 0 1464500 -389.08349 -389.08349 0.4213656 0.52192104 0.26638565 0.4757901 -389.08349 0 1464600 -389.0835 -389.0835 -0.053873415 0.016715387 -0.12465179 -0.053683843 -389.0835 0 1464700 -389.0835 -389.0835 -0.064826378 -0.29450274 -0.073447925 0.17347154 -389.0835 0 1464800 -389.0835 -389.0835 -0.020649895 0.0058622405 -0.033595172 -0.034216752 -389.0835 0 1464900 -389.0835 -389.0835 -0.0057250978 0.011930989 -0.013104343 -0.016001939 -389.0835 0 1465000 -389.0835 -389.0835 5.1828109e-06 0.00013056768 -0.00014302972 2.8010476e-05 -389.0835 0 1465100 -389.0835 -389.0835 -1.7210346e-08 -2.5935341e-06 3.7878689e-06 -1.2459659e-06 -389.0835 0 1465200 -389.0835 -389.0835 5.4918638e-08 9.1910115e-08 8.4557552e-08 -1.1711752e-08 -389.0835 0 1465220 -389.0835 -389.0835 -3.2245957e-08 -3.53288e-08 -2.7956925e-08 -3.3452146e-08 -389.0835 0 Loop time of 1.10413 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082077655 -389.083495596 -389.083495596 Force two-norm initial, final = 0.424146 7.50969e-11 Force max component initial, final = 0.372829 4.26737e-11 Final line search alpha, max atom move = 1 4.26737e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93117 | 0.93117 | 0.93117 | 0.0 | 84.33 Neigh | 0.043133 | 0.043133 | 0.043133 | 0.0 | 3.91 Comm | 0.031916 | 0.031916 | 0.031916 | 0.0 | 2.89 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.09 Other | | 0.09669 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465220 -389.07436 -389.07436 115.21862 103.75865 14.994995 226.90222 -389.07436 0 1465300 -389.07494 -389.07494 -1.7407505 -2.8867583 -0.55622284 -1.7792703 -389.07494 0 1465400 -389.07496 -389.07496 -1.4363117 -1.8183079 -1.203073 -1.2875543 -389.07496 0 1465500 -389.07496 -389.07496 -0.44346464 -0.096700176 -1.139604 -0.094089751 -389.07496 0 1465600 -389.07496 -389.07496 -0.068656465 -0.08291105 0.091419268 -0.21447761 -389.07496 0 1465700 -389.07496 -389.07496 -0.0085241801 -0.041818962 -0.001391376 0.017637797 -389.07496 0 1465800 -389.07496 -389.07496 -0.00091789123 0.00052154073 -0.0022146846 -0.0010605298 -389.07496 0 1465900 -389.07496 -389.07496 -1.7237891e-06 1.4308333e-06 -1.8532097e-05 1.1929896e-05 -389.07496 0 1466000 -389.07496 -389.07496 7.3040082e-07 7.0498013e-07 7.6185514e-07 7.2436721e-07 -389.07496 0 1466100 -389.07496 -389.07496 1.3350193e-09 2.9788832e-09 -4.5885524e-10 1.48503e-09 -389.07496 0 1466132 -389.07496 -389.07496 -4.0290755e-09 -2.2840504e-09 -5.9470927e-09 -3.8560833e-09 -389.07496 0 Loop time of 0.993852 on 1 procs for 912 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074359404 -389.074959396 -389.074959396 Force two-norm initial, final = 0.304641 9.3107e-12 Force max component initial, final = 0.274112 7.18724e-12 Final line search alpha, max atom move = 1 7.18724e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84027 | 0.84027 | 0.84027 | 0.0 | 84.55 Neigh | 0.036885 | 0.036885 | 0.036885 | 0.0 | 3.71 Comm | 0.029121 | 0.029121 | 0.029121 | 0.0 | 2.93 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.10 Other | | 0.08643 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1466132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466132 -389.0747 -389.0747 61.273255 38.31031 11.897452 133.612 -389.0747 0 1466200 -389.07481 -389.07481 0.78623166 6.4888668 2.4047372 -6.5349091 -389.07481 0 1466300 -389.07481 -389.07481 -0.8769781 -1.0365716 -0.67981744 -0.91454521 -389.07481 0 1466400 -389.07481 -389.07481 0.00034820513 0.00030343387 5.7860688e-05 0.00068332083 -389.07481 0 1466500 -389.07481 -389.07481 -1.7302737e-07 1.6950562e-05 -1.7894975e-05 4.2533112e-07 -389.07481 0 1466556 -389.07481 -389.07481 -6.3859897e-07 -5.484253e-08 -1.2317145e-06 -6.2923986e-07 -389.07481 0 Loop time of 0.474688 on 1 procs for 424 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 = -389.074697932 -389.07481471 -389.07481471 Force two-norm initial, final = 0.169212 1.72981e-09 Force max component initial, final = 0.161452 1.48862e-09 Final line search alpha, max atom move = 1 1.48862e-09 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40121 | 0.40121 | 0.40121 | 0.0 | 84.52 Neigh | 0.017908 | 0.017908 | 0.017908 | 0.0 | 3.77 Comm | 0.013455 | 0.013455 | 0.013455 | 0.0 | 2.83 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.09 Other | | 0.04161 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1466556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466556 -389.08224 -389.08224 5.8792441 -29.804322 10.701976 36.740078 -389.08224 0 1466600 -389.08232 -389.08232 -0.72370438 -0.047975477 -1.1784683 -0.94466935 -389.08232 0 1466700 -389.08233 -389.08233 -0.22864576 -0.43726467 -0.29112933 0.042456712 -389.08233 0 1466800 -389.08233 -389.08233 -0.029705717 -0.013242198 -0.0059603855 -0.069914568 -389.08233 0 1466900 -389.08233 -389.08233 -0.0051606162 -0.0020803512 -0.0086868559 -0.0047146415 -389.08233 0 1467000 -389.08233 -389.08233 2.1636596e-08 3.3775929e-06 1.0291992e-05 -1.3604675e-05 -389.08233 0 1467100 -389.08233 -389.08233 3.9592372e-07 3.4474527e-07 4.3675e-07 4.0627588e-07 -389.08233 0 1467200 -389.08233 -389.08233 -3.4383152e-09 -3.4298173e-09 -3.2495871e-09 -3.6355412e-09 -389.08233 0 1467278 -389.08233 -389.08233 -7.8371455e-10 -7.1644768e-09 1.4429614e-09 3.3703718e-09 -389.08233 0 Loop time of 0.737184 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082239584 -389.082325088 -389.082325088 Force two-norm initial, final = 0.0666673 1.02701e-11 Force max component initial, final = 0.0444006 8.6587e-12 Final line search alpha, max atom move = 1 8.6587e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64662 | 0.64662 | 0.64662 | 0.0 | 87.72 Neigh | 0.0050728 | 0.0050728 | 0.0050728 | 0.0 | 0.69 Comm | 0.020029 | 0.020029 | 0.020029 | 0.0 | 2.72 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.10 Other | | 0.0646 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1467278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467278 -389.09701 -389.09701 -46.379115 -92.395425 11.001017 -57.742937 -389.09701 0 1467300 -389.09742 -389.09742 -4.6001865 16.59994 -19.759353 -10.641146 -389.09742 0 1467400 -389.09747 -389.09747 -2.84646 5.1414429 -0.19284837 -13.487974 -389.09747 0 1467500 -389.09747 -389.09747 -0.37905427 -0.20129044 -0.50743444 -0.42843795 -389.09747 0 1467600 -389.09747 -389.09747 -0.10607154 -0.1346231 -0.15774602 -0.025845502 -389.09747 0 1467700 -389.09747 -389.09747 -0.0012282978 -0.0011961455 -0.0012540286 -0.0012347193 -389.09747 0 1467800 -389.09747 -389.09747 7.4807057e-06 6.4890207e-06 8.5177729e-06 7.4353234e-06 -389.09747 0 1467900 -389.09747 -389.09747 2.0399079e-07 1.041386e-06 1.5664288e-07 -5.8605654e-07 -389.09747 0 1467963 -389.09747 -389.09747 4.2223086e-08 4.148373e-08 7.023862e-08 1.4946908e-08 -389.09747 0 Loop time of 0.721056 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097008756 -389.097468767 -389.097468767 Force two-norm initial, final = 0.145453 1.0091e-10 Force max component initial, final = 0.111658 8.48625e-11 Final line search alpha, max atom move = 1 8.48625e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62606 | 0.62606 | 0.62606 | 0.0 | 86.83 Neigh | 0.010838 | 0.010838 | 0.010838 | 0.0 | 1.50 Comm | 0.019722 | 0.019722 | 0.019722 | 0.0 | 2.74 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.11 Other | | 0.06348 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1467963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467963 -389.11954 -389.11954 -92.806349 -144.35674 11.07747 -145.13978 -389.11954 0 1468000 -389.12053 -389.12053 4.1375057 9.3405744 -1.1885317 4.2604744 -389.12053 0 1468100 -389.12062 -389.12062 -0.51598272 0.27636928 -1.4932263 -0.33109115 -389.12062 0 1468200 -389.12062 -389.12062 -0.12726748 -0.17953443 -0.14711662 -0.055151406 -389.12062 0 1468300 -389.12062 -389.12062 -0.03580772 -0.2621825 -0.064221705 0.21898105 -389.12062 0 1468400 -389.12062 -389.12062 0.0050511582 0.0081400927 0.010160238 -0.0031468566 -389.12062 0 1468464 -389.12062 -389.12062 0.0056796874 0.004916832 0.006344277 0.005777953 -389.12062 0 Loop time of 0.530526 on 1 procs for 501 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 = -389.119536794 -389.120619211 -389.120619211 Force two-norm initial, final = 0.262205 1.21325e-05 Force max component initial, final = 0.175374 7.66289e-06 Final line search alpha, max atom move = 1 7.66289e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45993 | 0.45993 | 0.45993 | 0.0 | 86.69 Neigh | 0.0076921 | 0.0076921 | 0.0076921 | 0.0 | 1.45 Comm | 0.014869 | 0.014869 | 0.014869 | 0.0 | 2.80 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 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: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468464 -389.15021 -389.15021 -129.74143 -179.93987 9.8093042 -219.09371 -389.15021 0 1468500 -389.15178 -389.15178 4.206304 3.2588084 10.260463 -0.90035959 -389.15178 0 1468600 -389.15194 -389.15194 -1.3797609 -2.464031 -1.0653534 -0.60989821 -389.15194 0 1468700 -389.15194 -389.15194 -0.49654637 -0.41320265 -0.29161513 -0.78482134 -389.15194 0 1468800 -389.15194 -389.15194 -0.63944278 -0.7730294 -0.50593247 -0.63936648 -389.15194 0 1468900 -389.15194 -389.15194 0.10297714 0.064443558 0.10111966 0.1433682 -389.15194 0 1469000 -389.15194 -389.15194 -0.00010567048 -0.00038744278 2.169108e-05 4.8740258e-05 -389.15194 0 1469100 -389.15194 -389.15194 -2.5581488e-05 -3.7530978e-05 -5.7725644e-05 1.8512156e-05 -389.15194 0 1469200 -389.15194 -389.15194 -1.1867174e-08 9.3635119e-08 -4.6913407e-08 -8.2323234e-08 -389.15194 0 1469300 -389.15194 -389.15194 -7.2123995e-09 8.9420796e-08 -9.4349802e-08 -1.6708192e-08 -389.15194 0 1469347 -389.15194 -389.15194 -2.1598223e-09 2.4026076e-09 3.0147701e-09 -1.1896845e-08 -389.15194 0 Loop time of 0.994705 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 = -389.150213249 -389.151938214 -389.151938214 Force two-norm initial, final = 0.35869 1.54198e-11 Force max component initial, final = 0.26467 1.43714e-11 Final line search alpha, max atom move = 1 1.43714e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85342 | 0.85342 | 0.85342 | 0.0 | 85.80 Neigh | 0.023445 | 0.023445 | 0.023445 | 0.0 | 2.36 Comm | 0.02784 | 0.02784 | 0.02784 | 0.0 | 2.80 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.10 Other | | 0.08884 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1469347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469347 -389.18855 -389.18855 -153.71848 -194.67125 6.9100079 -273.39421 -389.18855 0 1469400 -389.19061 -389.19061 -1.5085365 -12.766033 7.9824043 0.25801881 -389.19061 0 1469500 -389.1907 -389.1907 -5.1710903 -10.335691 -0.86606369 -4.3115162 -389.1907 0 1469600 -389.1907 -389.1907 -1.7222478 -3.3864979 -1.2270648 -0.5531806 -389.1907 0 1469700 -389.19071 -389.19071 16.480733 17.811065 20.658318 10.972817 -389.19071 0 1469800 -389.19071 -389.19071 -0.044638885 -0.032475051 -0.046242763 -0.055198842 -389.19071 0 1469900 -389.19071 -389.19071 0.00069876772 0.0007257302 0.00074418493 0.00062638804 -389.19071 0 1470000 -389.19071 -389.19071 -3.2539679e-05 -6.9622085e-05 -8.295151e-05 5.4954558e-05 -389.19071 0 1470100 -389.19071 -389.19071 4.5189182e-07 4.4817162e-07 4.6127745e-07 4.4622638e-07 -389.19071 0 1470115 -389.19071 -389.19071 -4.2515525e-08 -4.6726026e-08 -4.2078265e-08 -3.8742284e-08 -389.19071 0 Loop time of 0.878316 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188550793 -389.190708854 -389.190708854 Force two-norm initial, final = 0.422244 1.0637e-10 Force max component initial, final = 0.330164 5.64199e-11 Final line search alpha, max atom move = 1 5.64199e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74301 | 0.74301 | 0.74301 | 0.0 | 84.60 Neigh | 0.031499 | 0.031499 | 0.031499 | 0.0 | 3.59 Comm | 0.025052 | 0.025052 | 0.025052 | 0.0 | 2.85 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.10 Other | | 0.0777 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1470115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470115 -389.2326 -389.2326 -163.43804 -188.49285 3.0629253 -304.88419 -389.2326 0 1470200 -389.23482 -389.23482 20.605872 10.820266 25.764223 25.233128 -389.23482 0 1470300 -389.23484 -389.23484 -0.45912287 0.053692852 0.35325463 -1.7843161 -389.23484 0 1470400 -389.23484 -389.23484 0.040185047 0.040190882 0.041995339 0.038368919 -389.23484 0 1470500 -389.23484 -389.23484 0.00066814282 -0.00047778297 -0.00056860589 0.0030508173 -389.23484 0 1470600 -389.23484 -389.23484 2.118295e-06 2.8869899e-06 2.9768959e-06 4.9099902e-07 -389.23484 0 1470700 -389.23484 -389.23484 -2.6064399e-08 -8.3487772e-09 -4.1133428e-08 -2.8710991e-08 -389.23484 0 1470779 -389.23484 -389.23484 4.3966693e-09 4.785078e-09 1.0172601e-08 -1.767671e-09 -389.23484 0 Loop time of 0.750201 on 1 procs for 664 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.23259514 -389.234843981 -389.234843981 Force two-norm initial, final = 0.449347 1.45577e-11 Force max component initial, final = 0.368066 1.22741e-11 Final line search alpha, max atom move = 1 1.22741e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63808 | 0.63808 | 0.63808 | 0.0 | 85.05 Neigh | 0.023848 | 0.023848 | 0.023848 | 0.0 | 3.18 Comm | 0.021255 | 0.021255 | 0.021255 | 0.0 | 2.83 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.10 Other | | 0.06616 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1470779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470779 -389.27878 -389.27878 -158.33172 -164.57402 0.41798415 -310.83912 -389.27878 0 1470800 -389.28046 -389.28046 1.671459 -12.795855 6.4104243 11.399807 -389.28046 0 1470900 -389.28077 -389.28077 -2.029565 -0.64583776 -1.4942311 -3.9486262 -389.28077 0 1471000 -389.28077 -389.28077 -0.51193456 -1.0632237 -0.91886144 0.44628144 -389.28077 0 1471100 -389.28077 -389.28077 -0.29963362 -0.43457645 -0.4066094 -0.057715007 -389.28077 0 1471200 -389.28077 -389.28077 0.026048076 0.087106514 0.041928635 -0.050890921 -389.28077 0 1471300 -389.28077 -389.28077 -0.016291232 0.044198679 -0.13551453 0.042442155 -389.28077 0 1471400 -389.28077 -389.28077 -0.026553746 -0.12119737 0.0043301466 0.037205984 -389.28077 0 1471500 -389.28077 -389.28077 0.036739432 0.11981177 -0.048479263 0.038885786 -389.28077 0 1471600 -389.28077 -389.28077 -0.0007350444 -0.0011437408 -0.00086755925 -0.00019383316 -389.28077 0 1471700 -389.28077 -389.28077 5.4067356e-05 3.5240988e-05 7.4333744e-06 0.00011952771 -389.28077 0 1471800 -389.28077 -389.28077 -2.080106e-08 -5.8223295e-08 8.3157152e-08 -8.7337037e-08 -389.28077 0 1471900 -389.28077 -389.28077 1.9585669e-08 1.4138933e-08 1.8060496e-08 2.6557579e-08 -389.28077 0 1471991 -389.28077 -389.28077 -5.96217e-09 1.5984683e-08 -1.3303411e-08 -2.0567782e-08 -389.28077 0 Loop time of 1.28685 on 1 procs for 1212 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278782321 -389.280767335 -389.280767335 Force two-norm initial, final = 0.439511 3.63742e-11 Force max component initial, final = 0.375124 2.48229e-11 Final line search alpha, max atom move = 1 2.48229e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1143 | 1.1143 | 1.1143 | 0.0 | 86.59 Neigh | 0.021112 | 0.021112 | 0.021112 | 0.0 | 1.64 Comm | 0.035849 | 0.035849 | 0.035849 | 0.0 | 2.79 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.10 Other | | 0.1141 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 1471991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471991 -389.32227 -389.32227 -140.4339 -129.76952 0.45230608 -291.98449 -389.32227 0 1472000 -389.32326 -389.32326 -263.98153 -302.93782 -301.50461 -187.50217 -389.32326 0 1472100 -389.32375 -389.32375 -9.5416307 -4.3282746 -5.0354869 -19.261131 -389.32375 0 1472200 -389.32375 -389.32375 -0.041343144 -0.055926805 -0.047077662 -0.021024965 -389.32375 0 1472300 -389.32375 -389.32375 -0.085595211 -0.076458887 -0.11571071 -0.064616037 -389.32375 0 1472400 -389.32375 -389.32375 -0.0010364803 -0.008164467 0.0029413861 0.0021136399 -389.32375 0 1472500 -389.32375 -389.32375 2.5954528e-05 -0.00021102144 4.2816437e-05 0.00024606858 -389.32375 0 1472589 -389.32375 -389.32375 -2.4034147e-07 -2.2676232e-07 -1.7020101e-07 -3.2406108e-07 -389.32375 0 Loop time of 0.683011 on 1 procs for 598 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 = -389.322274778 -389.32375396 -389.32375396 Force two-norm initial, final = 0.397652 8.49479e-10 Force max component initial, final = 0.352257 3.90988e-10 Final line search alpha, max atom move = 1 3.90988e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58022 | 0.58022 | 0.58022 | 0.0 | 84.95 Neigh | 0.021636 | 0.021636 | 0.021636 | 0.0 | 3.17 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 3.01 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.10 Other | | 0.05984 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1472589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472589 -389.35773 -389.35773 -113.939 -93.274448 3.4203022 -251.96286 -389.35773 0 1472600 -389.3584 -389.3584 -5.4888526 -4.1765132 -3.1566562 -9.1333884 -389.3584 0 1472700 -389.35863 -389.35863 -0.40239814 0.67735058 -1.4578318 -0.42671324 -389.35863 0 1472800 -389.35863 -389.35863 0.31326446 0.34946544 0.23660527 0.35372268 -389.35863 0 1472900 -389.35863 -389.35863 0.33022284 -0.078944382 0.72752808 0.34208482 -389.35863 0 1473000 -389.35863 -389.35863 0.0081442101 0.016431881 0.0066687874 0.0013319617 -389.35863 0 1473007 -389.35863 -389.35863 -0.014634549 0.042532283 -0.00753907 -0.078896859 -389.35863 0 Loop time of 0.483541 on 1 procs for 418 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 = -389.357734252 -389.358633263 -389.358633263 Force two-norm initial, final = 0.332264 0.000129883 Force max component initial, final = 0.303892 9.51663e-05 Final line search alpha, max atom move = 1 9.51663e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40493 | 0.40493 | 0.40493 | 0.0 | 83.74 Neigh | 0.022163 | 0.022163 | 0.022163 | 0.0 | 4.58 Comm | 0.013922 | 0.013922 | 0.013922 | 0.0 | 2.88 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.11 Other | | 0.0419 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1473007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473007 -389.3802 -389.3802 -82.591818 -61.934792 9.1296285 -194.97029 -389.3802 0 1473100 -389.38059 -389.38059 2.2310056 4.1496174 2.0276298 0.51576958 -389.38059 0 1473200 -389.3806 -389.3806 -0.79030796 -1.0494705 -0.74940004 -0.57205335 -389.3806 0 1473300 -389.3806 -389.3806 -0.70528879 -0.80432119 -0.6846393 -0.62690587 -389.3806 0 1473400 -389.3806 -389.3806 0.0028569343 -0.0066048034 0.0040487186 0.011126888 -389.3806 0 1473500 -389.3806 -389.3806 -0.00093513681 -0.0010191496 -0.00064138671 -0.0011448741 -389.3806 0 1473600 -389.3806 -389.3806 -1.7631947e-07 1.3530434e-05 -6.6902031e-08 -1.399249e-05 -389.3806 0 1473700 -389.3806 -389.3806 -1.3558365e-07 -4.9419191e-07 -1.9346134e-07 2.809023e-07 -389.3806 0 1473800 -389.3806 -389.3806 -1.8527172e-09 -7.3469683e-09 6.1682039e-10 1.1719962e-09 -389.3806 0 1473803 -389.3806 -389.3806 -2.3279672e-09 -2.2456302e-08 1.4977107e-09 1.397469e-08 -389.3806 0 Loop time of 0.872081 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380197938 -389.380596044 -389.380596044 Force two-norm initial, final = 0.250704 3.21284e-11 Force max component initial, final = 0.235103 2.70744e-11 Final line search alpha, max atom move = 1 2.70744e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75111 | 0.75111 | 0.75111 | 0.0 | 86.13 Neigh | 0.018411 | 0.018411 | 0.018411 | 0.0 | 2.11 Comm | 0.024574 | 0.024574 | 0.024574 | 0.0 | 2.82 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.10 Other | | 0.07693 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 1473803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473803 -389.3859 -389.3859 -47.20619 -36.044501 18.375951 -123.95002 -389.3859 0 1473900 -389.38599 -389.38599 1.2640205 -1.3890325 1.8660443 3.3150498 -389.38599 0 1474000 -389.38599 -389.38599 1.2505806 0.39989323 1.6930602 1.6587883 -389.38599 0 1474100 -389.38599 -389.38599 0.55135374 0.67124151 -0.070452735 1.0532724 -389.38599 0 1474200 -389.386 -389.386 0.61168823 1.9051971 1.2239058 -1.2940382 -389.386 0 1474300 -389.386 -389.386 -0.044364139 -0.053890517 -0.028312894 -0.050889006 -389.386 0 1474400 -389.386 -389.386 5.409376e-05 5.0378455e-05 6.5851654e-05 4.6051171e-05 -389.386 0 1474500 -389.386 -389.386 8.6745172e-07 9.9410983e-07 8.5480291e-07 7.5344242e-07 -389.386 0 1474600 -389.386 -389.386 5.6272013e-08 5.512726e-08 9.2540749e-08 2.1148031e-08 -389.386 0 1474649 -389.386 -389.386 1.7405578e-08 6.8340439e-09 3.7908402e-08 7.4742871e-09 -389.386 0 Loop time of 0.940046 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 = -389.385901353 -389.385995991 -389.385995991 Force two-norm initial, final = 0.157852 4.76317e-11 Force max component initial, final = 0.149442 4.56979e-11 Final line search alpha, max atom move = 1 4.56979e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80748 | 0.80748 | 0.80748 | 0.0 | 85.90 Neigh | 0.021397 | 0.021397 | 0.021397 | 0.0 | 2.28 Comm | 0.026215 | 0.026215 | 0.026215 | 0.0 | 2.79 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.09 Other | | 0.08391 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 1474649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474649 -389.37284 -389.37284 -7.1842459 -13.268235 30.944075 -39.228578 -389.37284 0 1474700 -389.37292 -389.37292 -1.1358472 -2.0054686 -1.7450763 0.34300339 -389.37292 0 1474800 -389.37292 -389.37292 0.32632518 1.0247714 -0.40413607 0.35834022 -389.37292 0 1474900 -389.37292 -389.37292 0.092728628 0.12740907 0.097204696 0.053572119 -389.37292 0 1475000 -389.37292 -389.37292 -0.04216627 0.011090953 -0.045420797 -0.092168965 -389.37292 0 1475100 -389.37292 -389.37292 -0.010325542 -0.0025893491 -0.0038204571 -0.02456682 -389.37292 0 1475200 -389.37292 -389.37292 -2.520128e-06 0.00047503614 -0.00010072486 -0.00038187167 -389.37292 0 1475300 -389.37292 -389.37292 0.00039156849 0.00038085017 0.0003674466 0.0004264087 -389.37292 0 1475400 -389.37292 -389.37292 9.4604095e-08 -4.9768302e-08 -1.0441197e-07 4.3799255e-07 -389.37292 0 1475500 -389.37292 -389.37292 -8.2836026e-09 -8.3760884e-09 -9.3996995e-09 -7.07502e-09 -389.37292 0 1475600 -389.37292 -389.37292 -2.2206072e-09 -3.2706969e-09 3.9212523e-09 -7.3123771e-09 -389.37292 0 1475606 -389.37292 -389.37292 -3.8039415e-09 -3.2592904e-09 -2.6132892e-09 -5.5392447e-09 -389.37292 0 Loop time of 1.0406 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372838289 -389.372917474 -389.372917474 Force two-norm initial, final = 0.0709561 9.80464e-12 Force max component initial, final = 0.0472926 6.67822e-12 Final line search alpha, max atom move = 1 6.67822e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91418 | 0.91418 | 0.91418 | 0.0 | 87.85 Neigh | 0.0031197 | 0.0031197 | 0.0031197 | 0.0 | 0.30 Comm | 0.028337 | 0.028337 | 0.028337 | 0.0 | 2.72 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.10 Other | | 0.09378 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 1475606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475606 -389.34101 -389.34101 39.442446 15.56739 45.204217 57.555731 -389.34101 0 1475700 -389.34144 -389.34144 -2.3829957 0.077570206 -2.8846192 -4.3419379 -389.34144 0 1475800 -389.34144 -389.34144 -0.57535175 -0.30359457 -0.31088173 -1.111579 -389.34144 0 1475900 -389.34144 -389.34144 -0.40229832 -1.0344095 -0.25310683 0.080621339 -389.34144 0 1476000 -389.34144 -389.34144 0.99562105 1.6011087 0.93367726 0.45207719 -389.34144 0 1476100 -389.34144 -389.34144 0.44639296 0.25001305 0.66408295 0.4250829 -389.34144 0 1476200 -389.34144 -389.34144 0.15674601 0.28340337 0.053718502 0.13311615 -389.34144 0 1476300 -389.34144 -389.34144 0.086815359 0.064070793 0.27297752 -0.076602236 -389.34144 0 1476400 -389.34144 -389.34144 1.7687114e-05 -0.00062530669 0.0008495161 -0.00017114808 -389.34144 0 1476500 -389.34144 -389.34144 2.4869548e-05 2.2976604e-05 2.9906525e-05 2.1725513e-05 -389.34144 0 1476600 -389.34144 -389.34144 5.026398e-08 4.6897508e-08 7.0195509e-08 3.3698924e-08 -389.34144 0 1476664 -389.34144 -389.34144 9.8809018e-11 1.8799285e-09 -3.5687459e-10 -1.2266268e-09 -389.34144 0 Loop time of 1.12159 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341007437 -389.34144183 -389.34144183 Force two-norm initial, final = 0.114951 4.40406e-12 Force max component initial, final = 0.069387 2.26668e-12 Final line search alpha, max atom move = 1 2.26668e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9842 | 0.9842 | 0.9842 | 0.0 | 87.75 Neigh | 0.0053473 | 0.0053473 | 0.0053473 | 0.0 | 0.48 Comm | 0.030501 | 0.030501 | 0.030501 | 0.0 | 2.72 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.10 Other | | 0.1002 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 1476664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476664 -389.29277 -389.29277 91.172809 53.837211 59.074345 160.60687 -389.29277 0 1476700 -389.29393 -389.29393 -7.0315166 -5.6895175 -8.8498846 -6.5551478 -389.29393 0 1476800 -389.29399 -389.29399 2.8547971 3.8577241 2.2639414 2.4427258 -389.29399 0 1476900 -389.29399 -389.29399 0.0100222 0.016391107 -0.0005043116 0.014179805 -389.29399 0 1477000 -389.29399 -389.29399 0.029290612 0.022765069 0.036522731 0.028584037 -389.29399 0 1477100 -389.29399 -389.29399 6.5451517e-08 -2.7329461e-05 -1.8906948e-05 4.6432763e-05 -389.29399 0 1477200 -389.29399 -389.29399 6.8071453e-08 -4.9925394e-08 9.7688259e-08 1.5645149e-07 -389.29399 0 1477269 -389.29399 -389.29399 1.550781e-09 1.2623301e-09 2.6067397e-09 7.8327321e-10 -389.29399 0 Loop time of 0.656758 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.292774523 -389.293985688 -389.293985688 Force two-norm initial, final = 0.24186 7.08516e-12 Force max component initial, final = 0.193639 3.14332e-12 Final line search alpha, max atom move = 1 3.14332e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55606 | 0.55606 | 0.55606 | 0.0 | 84.67 Neigh | 0.024795 | 0.024795 | 0.024795 | 0.0 | 3.78 Comm | 0.019219 | 0.019219 | 0.019219 | 0.0 | 2.93 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.09 Other | | 0.05596 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 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 : 1477269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477269 -389.23297 -389.23297 143.56253 98.32577 70.108906 262.2529 -389.23297 0 1477300 -389.2352 -389.2352 -9.6889299 23.486229 -32.155671 -20.397348 -389.2352 0 1477400 -389.23535 -389.23535 -0.11374074 -0.83096158 -1.585588 2.0753274 -389.23535 0 1477500 -389.23536 -389.23536 -0.46325124 -0.64909293 -0.29897645 -0.44168435 -389.23536 0 1477600 -389.23536 -389.23536 -0.15416177 -0.099754981 -0.18594203 -0.17678831 -389.23536 0 1477700 -389.23536 -389.23536 -0.014113226 0.018147405 -0.27943163 0.21894455 -389.23536 0 1477748 -389.23536 -389.23536 -0.00054773122 -0.0016299599 -0.00041333827 0.0004001045 -389.23536 0 Loop time of 0.541913 on 1 procs for 479 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 = -389.232970827 -389.235356547 -389.235356547 Force two-norm initial, final = 0.375695 6.96995e-06 Force max component initial, final = 0.316251 1.96632e-06 Final line search alpha, max atom move = 1 1.96632e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4478 | 0.4478 | 0.4478 | 0.0 | 82.63 Neigh | 0.032075 | 0.032075 | 0.032075 | 0.0 | 5.92 Comm | 0.015782 | 0.015782 | 0.015782 | 0.0 | 2.91 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.09 Other | | 0.04568 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 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 : 1477748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477748 -389.16843 -389.16843 192.5216 146.71138 76.35276 354.50066 -389.16843 0 1477800 -389.17213 -389.17213 18.39102 6.7230047 18.302508 30.147548 -389.17213 0 1477900 -389.17225 -389.17225 -1.4947807 -1.9067413 -0.39127065 -2.1863302 -389.17225 0 1478000 -389.17226 -389.17226 0.32777712 0.37898853 0.37551671 0.22882611 -389.17226 0 1478100 -389.17226 -389.17226 -0.0006402203 0.022130959 -0.054456333 0.030404714 -389.17226 0 1478200 -389.17226 -389.17226 -0.00050943629 -0.00053963597 -0.00047272395 -0.00051594894 -389.17226 0 1478300 -389.17226 -389.17226 -6.4602483e-06 -6.5299065e-06 -6.9305973e-06 -5.920241e-06 -389.17226 0 1478400 -389.17226 -389.17226 7.2678805e-09 6.1109318e-09 8.4138848e-09 7.2788248e-09 -389.17226 0 1478415 -389.17226 -389.17226 -3.1549011e-09 -7.6216455e-09 1.1889036e-09 -3.0319614e-09 -389.17226 0 Loop time of 0.744766 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168426731 -389.172255937 -389.172255937 Force two-norm initial, final = 0.500506 1.1928e-11 Force max component initial, final = 0.427628 9.19829e-12 Final line search alpha, max atom move = 1 9.19829e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61702 | 0.61702 | 0.61702 | 0.0 | 82.85 Neigh | 0.040348 | 0.040348 | 0.040348 | 0.0 | 5.42 Comm | 0.022625 | 0.022625 | 0.022625 | 0.0 | 3.04 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.09 Other | | 0.06395 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1478415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478415 -389.10693 -389.10693 234.83671 198.33473 77.008407 429.16698 -389.10693 0 1478500 -389.1121 -389.1121 -7.3773487 -5.764894 -10.766551 -5.600601 -389.1121 0 1478600 -389.1122 -389.1122 -0.047305664 1.7488636 -2.1774982 0.28671756 -389.1122 0 1478700 -389.1122 -389.1122 -0.14174745 -0.25283869 -0.48610581 0.31370216 -389.1122 0 1478800 -389.1122 -389.1122 0.072857705 0.06831859 0.075276537 0.07497799 -389.1122 0 1478900 -389.1122 -389.1122 -0.014778808 -0.013473262 -0.016146919 -0.014716243 -389.1122 0 1479000 -389.1122 -389.1122 -4.5909123e-05 -4.0456967e-05 -7.8228801e-05 -1.90416e-05 -389.1122 0 1479100 -389.1122 -389.1122 3.649165e-07 4.1183641e-08 -9.2871596e-08 1.1464375e-06 -389.1122 0 1479183 -389.1122 -389.1122 2.1069125e-09 9.4459252e-09 -1.8053891e-09 -1.3197987e-09 -389.1122 0 Loop time of 0.829202 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106927014 -389.112204617 -389.112204617 Force two-norm initial, final = 0.606199 1.58389e-11 Force max component initial, final = 0.517928 1.14059e-11 Final line search alpha, max atom move = 1 1.14059e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68426 | 0.68426 | 0.68426 | 0.0 | 82.52 Neigh | 0.050065 | 0.050065 | 0.050065 | 0.0 | 6.04 Comm | 0.024758 | 0.024758 | 0.024758 | 0.0 | 2.99 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.09 Other | | 0.06921 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 115 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479183 -389.05566 -389.05566 264.89698 246.05453 71.73943 476.89698 -389.05566 0 1479200 -389.06061 -389.06061 37.339316 -30.871364 48.882665 94.006645 -389.06061 0 1479300 -389.0619 -389.0619 4.1443366 10.77093 0.25927379 1.4028055 -389.0619 0 1479400 -389.06195 -389.06195 -0.10576433 1.7594602 -0.092465114 -1.9842881 -389.06195 0 1479500 -389.06195 -389.06195 -0.42789061 0.2956374 -0.2177817 -1.3615275 -389.06195 0 1479600 -389.06195 -389.06195 -0.0050367922 -0.0035187032 -0.0072495955 -0.0043420778 -389.06195 0 1479700 -389.06195 -389.06195 -6.6276768e-06 -1.4637524e-05 1.3171722e-06 -6.5626789e-06 -389.06195 0 1479800 -389.06195 -389.06195 -1.2470769e-05 -1.1718789e-05 -1.3101797e-05 -1.2591719e-05 -389.06195 0 1479900 -389.06195 -389.06195 -5.9081927e-09 -2.5606178e-08 -1.3293524e-08 2.1175124e-08 -389.06195 0 1480000 -389.06195 -389.06195 4.5343644e-08 4.6038715e-08 3.8095035e-08 5.1897182e-08 -389.06195 0 1480052 -389.06195 -389.06195 -1.1779802e-08 -4.2195812e-09 -1.3937277e-08 -1.7182547e-08 -389.06195 0 Loop time of 0.954746 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055659051 -389.061950687 -389.061950687 Force two-norm initial, final = 0.67959 2.85187e-11 Force max component initial, final = 0.575863 2.07469e-11 Final line search alpha, max atom move = 1 2.07469e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79184 | 0.79184 | 0.79184 | 0.0 | 82.94 Neigh | 0.05205 | 0.05205 | 0.05205 | 0.0 | 5.45 Comm | 0.02836 | 0.02836 | 0.02836 | 0.0 | 2.97 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.10 Other | | 0.08142 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480052 -389.01934 -389.01934 276.10659 278.68654 61.148256 488.48498 -389.01934 0 1480100 -389.02526 -389.02526 9.535469 -19.653026 6.8622881 41.397146 -389.02526 0 1480200 -389.02571 -389.02571 2.0731867 1.6361203 2.4976072 2.0858327 -389.02571 0 1480300 -389.02572 -389.02572 0.7889856 0.80354877 0.70864985 0.85475817 -389.02572 0 1480400 -389.02572 -389.02572 0.19326804 0.3728993 -0.027619477 0.2345243 -389.02572 0 1480500 -389.02572 -389.02572 0.0056588146 -0.40677246 0.20935295 0.21439596 -389.02572 0 1480600 -389.02572 -389.02572 -0.00049331324 -0.0011593525 -0.0008857985 0.00056521125 -389.02572 0 1480700 -389.02572 -389.02572 1.368399e-06 -3.6123396e-06 7.8437819e-06 -1.2624529e-07 -389.02572 0 1480800 -389.02572 -389.02572 2.9978399e-07 1.0985715e-07 -1.7104777e-06 2.4999725e-06 -389.02572 0 1480900 -389.02572 -389.02572 -2.571736e-08 -4.187365e-08 -2.8191573e-08 -7.0868564e-09 -389.02572 0 1480973 -389.02572 -389.02572 3.7415472e-09 7.1206663e-09 1.7134617e-09 2.3905136e-09 -389.02572 0 Loop time of 0.996377 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 = -389.019344541 -389.025718618 -389.025718618 Force two-norm initial, final = 0.705601 9.96449e-12 Force max component initial, final = 0.590263 8.60922e-12 Final line search alpha, max atom move = 1 8.60922e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83253 | 0.83253 | 0.83253 | 0.0 | 83.56 Neigh | 0.047663 | 0.047663 | 0.047663 | 0.0 | 4.78 Comm | 0.028976 | 0.028976 | 0.028976 | 0.0 | 2.91 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.09 Other | | 0.0861 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 101 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 : 1480973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480973 -388.99872 -388.99872 263.86525 286.00631 47.028078 458.56136 -388.99872 0 1481000 -389.00329 -389.00329 -49.534541 -39.022644 -21.533824 -88.047155 -389.00329 0 1481100 -389.00403 -389.00403 8.3496359 8.7244376 11.441741 4.8827288 -389.00403 0 1481200 -389.00406 -389.00406 2.9063818 2.3715202 3.3553434 2.992282 -389.00406 0 1481300 -389.00406 -389.00406 0.0617843 0.024878988 0.048648673 0.11182524 -389.00406 0 1481400 -389.00406 -389.00406 9.4458553e-06 -0.0024708439 -0.00061419718 0.0031133787 -389.00406 0 1481500 -389.00406 -389.00406 -0.00020532858 -1.5237215e-05 -0.00076334665 0.00016259811 -389.00406 0 1481600 -389.00406 -389.00406 -3.048806e-07 1.1099574e-06 2.0474222e-07 -2.2293415e-06 -389.00406 0 1481700 -389.00406 -389.00406 -9.1726641e-08 -6.6483513e-07 -4.2667417e-07 8.1632937e-07 -389.00406 0 1481800 -389.00406 -389.00406 6.9277499e-09 -4.4460467e-08 -3.0370277e-08 9.5613994e-08 -389.00406 0 1481900 -389.00406 -389.00406 3.4348135e-08 4.9538113e-08 3.3435828e-08 2.0070465e-08 -389.00406 0 1481912 -389.00406 -389.00406 -3.0079872e-08 -2.9582091e-08 -2.9948227e-08 -3.0709298e-08 -389.00406 0 Loop time of 1.04648 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 = -388.998724447 -389.004058906 -389.004058906 Force two-norm initial, final = 0.673312 6.38586e-11 Force max component initial, final = 0.554513 3.71336e-11 Final line search alpha, max atom move = 1 3.71336e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86706 | 0.86706 | 0.86706 | 0.0 | 82.86 Neigh | 0.056162 | 0.056162 | 0.056162 | 0.0 | 5.37 Comm | 0.031665 | 0.031665 | 0.031665 | 0.0 | 3.03 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.09 Other | | 0.0904 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481912 -388.99063 -388.99063 227.97635 262.91339 31.625392 389.39029 -388.99063 0 1482000 -388.99414 -388.99414 4.9940128 11.343692 6.4119968 -2.7736508 -388.99414 0 1482100 -388.99418 -388.99418 2.0897029 1.9263417 3.5050047 0.83776219 -388.99418 0 1482200 -388.99419 -388.99419 2.7692266 1.0903034 6.1825881 1.0347882 -388.99419 0 1482300 -388.99421 -388.99421 0.23437853 -0.16842442 0.58244353 0.28911649 -388.99421 0 1482400 -388.99421 -388.99421 0.15372131 0.51647044 -0.13358729 0.078280788 -388.99421 0 1482500 -388.99421 -388.99421 0.0024805436 0.0023343703 0.0023720572 0.0027352033 -388.99421 0 1482600 -388.99421 -388.99421 6.857819e-05 8.0464867e-05 6.2413871e-05 6.2855833e-05 -388.99421 0 1482700 -388.99421 -388.99421 -2.7707128e-07 -1.8721877e-07 -3.8425372e-07 -2.5974136e-07 -388.99421 0 1482800 -388.99421 -388.99421 -5.9706825e-09 -1.1073095e-08 -1.2383881e-08 5.5449281e-09 -388.99421 0 1482817 -388.99421 -388.99421 -5.2406715e-09 -4.9257352e-09 -4.6106056e-09 -6.1856737e-09 -388.99421 0 Loop time of 1.01924 on 1 procs for 905 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 = -388.990633745 -388.994210894 -388.994210894 Force two-norm initial, final = 0.582261 1.15877e-11 Force max component initial, final = 0.471197 7.48504e-12 Final line search alpha, max atom move = 1 7.48504e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84311 | 0.84311 | 0.84311 | 0.0 | 82.72 Neigh | 0.059066 | 0.059066 | 0.059066 | 0.0 | 5.80 Comm | 0.029866 | 0.029866 | 0.029866 | 0.0 | 2.93 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.09 Other | | 0.08607 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482817 -388.99 -388.99 173.19372 211.64473 16.657926 291.2785 -388.99 0 1482900 -388.99179 -388.99179 -4.3523131 0.46891749 -7.3899731 -6.1358837 -388.99179 0 1483000 -388.99182 -388.99182 -6.4792385 -8.0850204 -10.012008 -1.3406873 -388.99182 0 1483100 -388.99183 -388.99183 -2.2532749 -3.7636427 -2.7787437 -0.21743811 -388.99183 0 1483200 -388.99183 -388.99183 0.47050843 -0.49841044 0.35858504 1.5513507 -388.99183 0 1483300 -388.99184 -388.99184 0.021069846 -0.080065594 0.027072979 0.11620215 -388.99184 0 1483400 -388.99184 -388.99184 0.028471082 -0.0016233469 0.087720057 -0.00068346335 -388.99184 0 1483500 -388.99184 -388.99184 -0.006334386 -0.0069390036 -0.0057619919 -0.0063021625 -388.99184 0 1483600 -388.99184 -388.99184 1.0234961e-06 -2.3498087e-07 -4.2440001e-06 7.5494692e-06 -388.99184 0 1483700 -388.99184 -388.99184 3.3962859e-08 1.9321063e-08 2.0226519e-08 6.2340993e-08 -388.99184 0 1483767 -388.99184 -388.99184 -1.9106196e-10 2.4746907e-09 -1.8796681e-09 -1.1682085e-09 -388.99184 0 Loop time of 0.981452 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990001725 -388.991835941 -388.991835941 Force two-norm initial, final = 0.444314 5.33792e-12 Force max component initial, final = 0.352677 2.99708e-12 Final line search alpha, max atom move = 1 2.99708e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83881 | 0.83881 | 0.83881 | 0.0 | 85.47 Neigh | 0.029145 | 0.029145 | 0.029145 | 0.0 | 2.97 Comm | 0.027819 | 0.027819 | 0.027819 | 0.0 | 2.83 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.10 Other | | 0.08457 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 66 Dangerous builds = 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 : 1483767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483767 -388.99234 -388.99234 109.14995 142.12574 3.4184332 181.90567 -388.99234 0 1483800 -388.99288 -388.99288 13.48745 -3.8673419 29.573999 14.755691 -388.99288 0 1483900 -388.99294 -388.99294 2.4843033 1.0422826 4.1558236 2.2548037 -388.99294 0 1484000 -388.99295 -388.99295 2.2423905 2.2364716 1.0457414 3.4449584 -388.99295 0 1484100 -388.99295 -388.99295 1.1961454 1.099992 1.92735 0.56109423 -388.99295 0 1484200 -388.99296 -388.99296 -0.12814955 0.062455659 -0.20554082 -0.24136349 -388.99296 0 1484300 -388.99296 -388.99296 0.00093811208 0.00014091788 0.001796793 0.00087662538 -388.99296 0 1484400 -388.99296 -388.99296 1.4895663e-05 5.4058007e-05 -1.4661704e-05 5.2906844e-06 -388.99296 0 1484500 -388.99296 -388.99296 -5.7130413e-09 -2.6954846e-06 -2.174609e-08 2.7000915e-06 -388.99296 0 1484600 -388.99296 -388.99296 -2.8975892e-09 -1.991302e-09 -2.7777182e-09 -3.9237474e-09 -388.99296 0 1484618 -388.99296 -388.99296 -4.5800784e-09 -9.7133808e-10 -8.9200692e-09 -3.8488278e-09 -388.99296 0 Loop time of 0.914338 on 1 procs for 851 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992335517 -388.992961837 -388.992961837 Force two-norm initial, final = 0.283549 1.69943e-11 Force max component initial, final = 0.220341 1.08088e-11 Final line search alpha, max atom move = 1 1.08088e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79029 | 0.79029 | 0.79029 | 0.0 | 86.43 Neigh | 0.016731 | 0.016731 | 0.016731 | 0.0 | 1.83 Comm | 0.025469 | 0.025469 | 0.025469 | 0.0 | 2.79 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.10 Other | | 0.08077 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1484618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484618 -388.99496 -388.99496 40.647902 61.588534 -8.4878497 68.843022 -388.99496 0 1484700 -388.99501 -388.99501 0.626839 -0.51217333 -0.1576658 2.5503561 -388.99501 0 1484800 -388.99502 -388.99502 0.63599917 1.5495576 0.53986793 -0.18142803 -388.99502 0 1484900 -388.99502 -388.99502 0.73939219 1.2042554 -0.70519792 1.7191191 -388.99502 0 1485000 -388.99502 -388.99502 0.2054276 -0.075714366 -0.58257772 1.2745749 -388.99502 0 1485100 -388.99502 -388.99502 0.069725137 0.038824296 -0.072902885 0.243254 -388.99502 0 1485106 -388.99502 -388.99502 0.06900992 0.141295 0.013015785 0.052718973 -388.99502 0 Loop time of 0.509698 on 1 procs for 488 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994960447 -388.995017586 -388.995017586 Force two-norm initial, final = 0.112988 0.000213168 Force max component initial, final = 0.0834097 0.000171196 Final line search alpha, max atom move = 1 0.000171196 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43928 | 0.43928 | 0.43928 | 0.0 | 86.18 Neigh | 0.0098791 | 0.0098791 | 0.0098791 | 0.0 | 1.94 Comm | 0.014385 | 0.014385 | 0.014385 | 0.0 | 2.82 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.10 Other | | 0.04553 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 22 Dangerous builds = 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 : 1485106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485106 -388.99697 -388.99697 -29.31823 -23.623349 -19.383781 -44.947559 -388.99697 0 1485200 -388.99707 -388.99707 1.6007438 2.2238952 2.0022713 0.57606494 -388.99707 0 1485300 -388.99707 -388.99707 0.16684395 0.052279828 1.0591105 -0.61085846 -388.99707 0 1485400 -388.99707 -388.99707 0.099062539 0.193105 -0.17184165 0.27592427 -388.99707 0 1485500 -388.99707 -388.99707 9.2751677e-05 0.020333174 -0.022066151 0.0020112324 -388.99707 0 1485600 -388.99707 -388.99707 -1.160684e-06 4.2475011e-07 -6.7122041e-06 2.805402e-06 -388.99707 0 1485700 -388.99707 -388.99707 -3.244575e-06 6.4110448e-06 1.1066519e-06 -1.7251422e-05 -388.99707 0 1485800 -388.99707 -388.99707 7.7507836e-08 7.4868306e-08 8.7812352e-08 6.9842849e-08 -388.99707 0 1485862 -388.99707 -388.99707 -4.1877435e-09 2.1415052e-09 7.5919539e-09 -2.229669e-08 -388.99707 0 Loop time of 0.791265 on 1 procs for 756 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 = -388.996965556 -388.997069354 -388.997069354 Force two-norm initial, final = 0.0700837 2.92155e-11 Force max component initial, final = 0.0544625 2.70165e-11 Final line search alpha, max atom move = 1 2.70165e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68641 | 0.68641 | 0.68641 | 0.0 | 86.75 Neigh | 0.01055 | 0.01055 | 0.01055 | 0.0 | 1.33 Comm | 0.02198 | 0.02198 | 0.02198 | 0.0 | 2.78 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.10 Other | | 0.0714 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1485862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485862 -388.99913 -388.99913 -96.836085 -105.96515 -29.466513 -155.07659 -388.99913 0 1485900 -388.99979 -388.99979 10.696516 -12.463592 19.259567 25.293574 -388.99979 0 1486000 -388.99986 -388.99986 0.040860869 -0.18073369 0.16769331 0.13562299 -388.99986 0 1486100 -388.99986 -388.99986 -0.30976693 -0.31113573 -0.33276832 -0.28539674 -388.99986 0 1486200 -388.99986 -388.99986 -0.0067105776 -0.00037352517 -0.0075511811 -0.012207027 -388.99986 0 1486300 -388.99986 -388.99986 0.0042123942 0.0048258513 0.0036985589 0.0041127723 -388.99986 0 1486400 -388.99986 -388.99986 -8.768337e-06 -0.00045961302 0.00011810884 0.00031519917 -388.99986 0 1486500 -388.99986 -388.99986 -2.1055211e-06 -6.6206153e-05 6.1350148e-05 -1.4605577e-06 -388.99986 0 1486600 -388.99986 -388.99986 7.1058653e-08 3.7807311e-08 3.9373335e-08 1.3599531e-07 -388.99986 0 1486682 -388.99986 -388.99986 -1.9182733e-10 1.2640566e-08 -9.5727143e-09 -3.6433335e-09 -388.99986 0 Loop time of 0.898755 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 = -388.999128394 -388.999856396 -388.999856396 Force two-norm initial, final = 0.237429 2.44475e-11 Force max component initial, final = 0.18789 1.53127e-11 Final line search alpha, max atom move = 1 1.53127e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76842 | 0.76842 | 0.76842 | 0.0 | 85.50 Neigh | 0.023925 | 0.023925 | 0.023925 | 0.0 | 2.66 Comm | 0.025329 | 0.025329 | 0.025329 | 0.0 | 2.82 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.09 Other | | 0.08009 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1486682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486682 -389.00387 -389.00387 -159.23253 -178.67883 -39.165631 -259.85314 -389.00387 0 1486700 -389.00533 -389.00533 99.354316 9.0900153 117.59215 171.38079 -389.00533 0 1486800 -389.00575 -389.00575 -5.7868427 -8.484824 -8.5446987 -0.33100534 -389.00575 0 1486900 -389.00576 -389.00576 -1.419461 -1.5883562 -2.5069859 -0.16304078 -389.00576 0 1487000 -389.00576 -389.00576 -1.1498963 -0.62902614 -2.4079031 -0.41275974 -389.00576 0 1487100 -389.00576 -389.00576 0.2018438 0.66815504 -0.053322257 -0.0093013722 -389.00576 0 1487200 -389.00576 -389.00576 0.22225855 0.25024582 0.21229443 0.20423541 -389.00576 0 1487300 -389.00576 -389.00576 0.074353032 0.075426488 0.051212914 0.096419695 -389.00576 0 1487400 -389.00576 -389.00576 -0.15712171 -0.13107463 -0.16364881 -0.17664168 -389.00576 0 1487500 -389.00576 -389.00576 0.00058048356 0.00041723553 0.00070895952 0.00061525564 -389.00576 0 1487600 -389.00576 -389.00576 5.4123024e-06 7.5256622e-06 2.2418006e-06 6.4694443e-06 -389.00576 0 1487700 -389.00576 -389.00576 -5.5691009e-10 -1.2912159e-08 6.9975746e-08 -5.8734317e-08 -389.00576 0 1487732 -389.00576 -389.00576 2.1152555e-09 4.7003728e-09 8.2871757e-10 8.1667602e-10 -389.00576 0 Loop time of 1.11925 on 1 procs for 1050 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 = -389.003868319 -389.005759904 -389.005759904 Force two-norm initial, final = 0.395396 1.06165e-11 Force max component initial, final = 0.314762 5.69209e-12 Final line search alpha, max atom move = 1 5.69209e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95829 | 0.95829 | 0.95829 | 0.0 | 85.62 Neigh | 0.028856 | 0.028856 | 0.028856 | 0.0 | 2.58 Comm | 0.031597 | 0.031597 | 0.031597 | 0.0 | 2.82 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.10 Other | | 0.09914 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1487732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487732 -389.01495 -389.01495 -215.32782 -237.76569 -49.671629 -358.54616 -389.01495 0 1487800 -389.01831 -389.01831 -12.901701 -34.579994 5.4563347 -9.5814451 -389.01831 0 1487900 -389.01845 -389.01845 0.03448733 0.58300892 -0.97538451 0.49583759 -389.01845 0 1488000 -389.01846 -389.01846 0.024993226 0.062726348 0.0033292179 0.0089241118 -389.01846 0 1488100 -389.01846 -389.01846 0.10617703 0.14554554 0.059992579 0.11299296 -389.01846 0 1488200 -389.01846 -389.01846 3.3635218e-05 -0.00019119622 0.00080661566 -0.00051451378 -389.01846 0 1488300 -389.01846 -389.01846 -1.7880881e-06 -1.4110129e-06 -1.6086406e-06 -2.3446108e-06 -389.01846 0 1488400 -389.01846 -389.01846 -1.9084487e-06 -1.8024979e-06 -2.0066045e-06 -1.9162437e-06 -389.01846 0 1488500 -389.01846 -389.01846 1.2105757e-09 -1.8902544e-09 1.4156937e-10 5.3804123e-09 -389.01846 0 1488552 -389.01846 -389.01846 -7.7851742e-09 -8.1097056e-09 -5.8464097e-09 -9.3994074e-09 -389.01846 0 Loop time of 0.904063 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014951797 -389.018457198 -389.018457198 Force two-norm initial, final = 0.538397 1.8075e-11 Force max component initial, final = 0.434141 1.1381e-11 Final line search alpha, max atom move = 1 1.1381e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75097 | 0.75097 | 0.75097 | 0.0 | 83.07 Neigh | 0.045424 | 0.045424 | 0.045424 | 0.0 | 5.02 Comm | 0.027367 | 0.027367 | 0.027367 | 0.0 | 3.03 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.10 Other | | 0.07924 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488552 -389.03681 -389.03681 -262.12021 -277.81819 -61.518601 -447.02383 -389.03681 0 1488600 -389.04181 -389.04181 38.487987 69.420091 14.217414 31.826455 -389.04181 0 1488700 -389.04208 -389.04208 -4.2387408 -7.2730426 -0.20086716 -5.2423126 -389.04208 0 1488800 -389.04209 -389.04209 -2.1206796 -1.226957 -4.6377708 -0.49731114 -389.04209 0 1488900 -389.04209 -389.04209 -2.1093738 -3.3870399 -0.45344559 -2.4876359 -389.04209 0 1489000 -389.04209 -389.04209 -0.70472859 -0.46323755 -0.75786184 -0.89308637 -389.04209 0 1489100 -389.04209 -389.04209 -0.3824364 -0.22383843 -0.79206282 -0.13140796 -389.04209 0 1489200 -389.04209 -389.04209 -0.6108591 -0.50201919 -0.58547975 -0.74507836 -389.04209 0 1489300 -389.04209 -389.04209 0.12315418 0.13974617 0.12058486 0.1091315 -389.04209 0 1489400 -389.04209 -389.04209 -0.0024752181 0.0060476849 -0.013039266 -0.00043407366 -389.04209 0 1489500 -389.04209 -389.04209 -7.6372936e-07 -2.0477652e-05 2.3655427e-06 1.5820921e-05 -389.04209 0 1489600 -389.04209 -389.04209 6.5810491e-07 7.0716244e-07 8.4897628e-07 4.1817602e-07 -389.04209 0 1489700 -389.04209 -389.04209 -9.8370629e-09 -6.4396662e-09 -1.7079784e-08 -5.9917385e-09 -389.04209 0 1489800 -389.04209 -389.04209 -1.7294025e-09 -4.4081349e-09 -5.5368605e-09 4.756788e-09 -389.04209 0 1489829 -389.04209 -389.04209 1.667602e-09 4.0437287e-09 2.2977853e-09 -1.3387079e-09 -389.04209 0 Loop time of 1.40907 on 1 procs for 1277 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 = -389.036805287 -389.042092193 -389.042092193 Force two-norm initial, final = 0.658785 6.24142e-12 Force max component initial, final = 0.540983 4.89134e-12 Final line search alpha, max atom move = 1 4.89134e-12 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2081 | 1.2081 | 1.2081 | 0.0 | 85.74 Neigh | 0.03319 | 0.03319 | 0.03319 | 0.0 | 2.36 Comm | 0.039846 | 0.039846 | 0.039846 | 0.0 | 2.83 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.10 Other | | 0.1263 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1489829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489829 -389.07312 -389.07312 -294.57515 -293.03097 -73.843236 -516.85125 -389.07312 0 1489900 -389.0795 -389.0795 -7.2040061 -15.288742 -3.1344557 -3.1888211 -389.0795 0 1490000 -389.07979 -389.07979 -3.5111006 -2.2684455 -6.7778735 -1.4869827 -389.07979 0 1490100 -389.07979 -389.07979 -1.7980339 -3.8884067 -1.1534012 -0.35229388 -389.07979 0 1490200 -389.0798 -389.0798 -0.31856954 -0.40728369 -0.48623719 -0.062187721 -389.0798 0 1490300 -389.0798 -389.0798 0.15392911 0.22839032 0.3354782 -0.10208119 -389.0798 0 1490400 -389.0798 -389.0798 0.0095669016 0.0085999026 0.011099776 0.0090010265 -389.0798 0 1490500 -389.0798 -389.0798 0.0010667872 0.0016915819 0.0013328985 0.00017588123 -389.0798 0 1490600 -389.0798 -389.0798 1.8999925e-08 1.0973992e-07 -2.1894911e-06 2.1367509e-06 -389.0798 0 1490659 -389.0798 -389.0798 4.6801934e-09 3.465402e-09 4.6864632e-09 5.888715e-09 -389.0798 0 Loop time of 0.937969 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.073116081 -389.07980064 -389.07980064 Force two-norm initial, final = 0.744578 2.89826e-11 Force max component initial, final = 0.625076 7.128e-12 Final line search alpha, max atom move = 1 7.128e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76862 | 0.76862 | 0.76862 | 0.0 | 81.95 Neigh | 0.060132 | 0.060132 | 0.060132 | 0.0 | 6.41 Comm | 0.02827 | 0.02827 | 0.02827 | 0.0 | 3.01 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.10 Other | | 0.07987 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 127 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490659 -389.12481 -389.12481 -306.01338 -279.99747 -82.985147 -555.05754 -389.12481 0 1490700 -389.13132 -389.13132 -14.108195 4.6846195 -33.431422 -13.577783 -389.13132 0 1490800 -389.1319 -389.1319 1.7586824 4.4490762 -0.28639809 1.113369 -389.1319 0 1490900 -389.1319 -389.1319 -2.4158738 -1.8883593 -2.9255888 -2.4336733 -389.1319 0 1491000 -389.1319 -389.1319 0.16316278 0.51745491 0.2124582 -0.24042478 -389.1319 0 1491100 -389.1319 -389.1319 0.00072618276 -9.7864937e-05 0.0012445632 0.00103185 -389.1319 0 1491200 -389.1319 -389.1319 -5.1626615e-06 -8.5466396e-06 -8.1929502e-06 1.2516052e-06 -389.1319 0 1491300 -389.1319 -389.1319 -1.2971327e-07 -5.4219204e-09 -1.4669163e-07 -2.3702628e-07 -389.1319 0 1491367 -389.1319 -389.1319 8.309488e-08 7.9912093e-08 7.9785111e-08 8.9587435e-08 -389.1319 0 Loop time of 0.774169 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.124810831 -389.131904868 -389.131904868 Force two-norm initial, final = 0.780394 1.82383e-10 Force max component initial, final = 0.670794 1.08274e-10 Final line search alpha, max atom move = 1 1.08274e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63496 | 0.63496 | 0.63496 | 0.0 | 82.02 Neigh | 0.049626 | 0.049626 | 0.049626 | 0.0 | 6.41 Comm | 0.023138 | 0.023138 | 0.023138 | 0.0 | 2.99 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.10 Other | | 0.06557 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 103 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 : 1491367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491367 -389.18862 -389.18862 -295.57577 -243.71776 -86.641181 -556.36837 -389.18862 0 1491400 -389.19435 -389.19435 12.49627 74.606372 -21.736864 -15.380697 -389.19435 0 1491500 -389.19503 -389.19503 -1.0683648 -1.341981 -0.45331817 -1.4097952 -389.19503 0 1491600 -389.19504 -389.19504 4.4350166 5.0287138 3.4885693 4.7877668 -389.19504 0 1491700 -389.19504 -389.19504 -0.0053827516 -0.008008208 -0.0093675173 0.0012274704 -389.19504 0 1491800 -389.19504 -389.19504 -0.0023097712 -0.0027227962 -0.001929456 -0.0022770614 -389.19504 0 1491900 -389.19504 -389.19504 1.4342726e-05 2.3518711e-05 3.4546471e-06 1.6054821e-05 -389.19504 0 1492000 -389.19504 -389.19504 -2.2623285e-06 -1.5649487e-06 -8.4218646e-07 -4.3798505e-06 -389.19504 0 1492068 -389.19504 -389.19504 -5.905598e-09 -4.8982482e-09 -5.263222e-09 -7.5553237e-09 -389.19504 0 Loop time of 0.751265 on 1 procs for 701 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 = -389.188621195 -389.195040351 -389.195040351 Force two-norm initial, final = 0.763593 2.38192e-11 Force max component initial, final = 0.671893 9.12504e-12 Final line search alpha, max atom move = 1 9.12504e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62556 | 0.62556 | 0.62556 | 0.0 | 83.27 Neigh | 0.037635 | 0.037635 | 0.037635 | 0.0 | 5.01 Comm | 0.022265 | 0.022265 | 0.022265 | 0.0 | 2.96 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.11 Other | | 0.06485 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1492068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492068 -389.25782 -389.25782 -267.37574 -195.00299 -83.815821 -523.30842 -389.25782 0 1492100 -389.26236 -389.26236 18.275396 20.010886 17.857629 16.957674 -389.26236 0 1492200 -389.26281 -389.26281 34.554137 12.796043 33.489998 57.376371 -389.26281 0 1492300 -389.26287 -389.26287 -1.2325051 -1.988614 -1.5713935 -0.13750781 -389.26287 0 1492400 -389.26287 -389.26287 -0.44055567 -0.78077556 -0.09051954 -0.45037191 -389.26287 0 1492500 -389.26287 -389.26287 -0.3132135 -0.56230017 -0.0028887403 -0.37445159 -389.26287 0 1492600 -389.26287 -389.26287 -0.00130721 -0.022321575 0.0014645977 0.016935347 -389.26287 0 1492700 -389.26287 -389.26287 -0.00039722675 -0.00042822004 -0.0003402914 -0.00042316882 -389.26287 0 1492800 -389.26287 -389.26287 -2.6365778e-08 -8.8001883e-08 5.0693607e-08 -4.1789058e-08 -389.26287 0 1492900 -389.26287 -389.26287 -3.2269574e-08 -1.2339248e-07 4.1646405e-08 -1.5062643e-08 -389.26287 0 1493000 -389.26287 -389.26287 -9.8855992e-09 -3.1204524e-08 -1.6904483e-08 1.845221e-08 -389.26287 0 1493100 -389.26287 -389.26287 4.1969302e-09 4.1579735e-09 3.9460532e-09 4.4867639e-09 -389.26287 0 1493142 -389.26287 -389.26287 -2.1735501e-09 -2.2788378e-09 -2.3563996e-09 -1.885413e-09 -389.26287 0 Loop time of 1.17445 on 1 procs for 1074 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257820865 -389.262866916 -389.262866916 Force two-norm initial, final = 0.702401 5.32364e-12 Force max component initial, final = 0.631556 2.84201e-12 Final line search alpha, max atom move = 1 2.84201e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98329 | 0.98329 | 0.98329 | 0.0 | 83.72 Neigh | 0.051631 | 0.051631 | 0.051631 | 0.0 | 4.40 Comm | 0.034602 | 0.034602 | 0.034602 | 0.0 | 2.95 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.10 Other | | 0.1036 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 111 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493142 -389.32425 -389.32425 -226.85571 -143.48972 -74.387099 -462.69031 -389.32425 0 1493200 -389.32749 -389.32749 -4.0171195 -25.015235 -0.84317305 13.807049 -389.32749 0 1493300 -389.32771 -389.32771 5.7765923 3.527278 6.8545529 6.9479461 -389.32771 0 1493400 -389.32772 -389.32772 0.098707199 0.27006796 0.11270593 -0.086652297 -389.32772 0 1493500 -389.32772 -389.32772 -0.032836865 0.0001568526 -0.065346226 -0.033321222 -389.32772 0 1493600 -389.32772 -389.32772 -0.023385237 -0.021317034 -0.029836179 -0.019002499 -389.32772 0 1493700 -389.32772 -389.32772 -0.019635775 -0.021547593 -0.018714585 -0.018645146 -389.32772 0 1493800 -389.32772 -389.32772 -0.00077148994 0.00048603852 -0.0020279665 -0.0007725419 -389.32772 0 1493817 -389.32772 -389.32772 0.028637496 0.024602088 0.035546653 0.025763746 -389.32772 0 Loop time of 0.705601 on 1 procs for 675 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 = -389.324250507 -389.327718676 -389.327718676 Force two-norm initial, final = 0.608486 6.15209e-05 Force max component initial, final = 0.558094 4.28548e-05 Final line search alpha, max atom move = 1 4.28548e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57595 | 0.57595 | 0.57595 | 0.0 | 81.63 Neigh | 0.048382 | 0.048382 | 0.048382 | 0.0 | 6.86 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 3.05 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.09 Other | | 0.05898 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493817 -389.38026 -389.38026 -180.5068 -98.660736 -59.627553 -383.23212 -389.38026 0 1493900 -389.38222 -389.38222 -3.9797923 -5.8755743 -1.8764534 -4.187349 -389.38222 0 1494000 -389.3823 -389.3823 2.2526045 5.1675065 0.26312386 1.3271833 -389.3823 0 1494100 -389.38231 -389.38231 0.86144877 0.058198472 2.1300228 0.39612504 -389.38231 0 1494200 -389.38231 -389.38231 -0.40084401 -0.31702982 -0.39613257 -0.48936962 -389.38231 0 1494300 -389.38231 -389.38231 -0.11079454 0.10034857 0.063237064 -0.49596926 -389.38231 0 1494400 -389.38231 -389.38231 0.1621821 0.26435634 0.21415566 0.0080343041 -389.38231 0 1494500 -389.38231 -389.38231 -0.004234034 0.057479995 -0.12298336 0.052801261 -389.38231 0 1494600 -389.38231 -389.38231 -0.00013091047 -0.0007726961 -0.00013566663 0.00051563131 -389.38231 0 1494700 -389.38231 -389.38231 -2.2618973e-05 -1.1946742e-05 5.0332995e-06 -6.0943478e-05 -389.38231 0 1494800 -389.38231 -389.38231 2.1817324e-07 2.5892023e-07 1.6361282e-06 -1.2405287e-06 -389.38231 0 1494900 -389.38231 -389.38231 1.0869217e-07 1.2778551e-06 4.3411068e-08 -9.9518968e-07 -389.38231 0 1495000 -389.38231 -389.38231 -6.0127729e-09 -3.9841784e-08 3.2585982e-08 -1.0782516e-08 -389.38231 0 1495071 -389.38231 -389.38231 9.7352488e-09 5.6918513e-09 7.8818932e-09 1.5632002e-08 -389.38231 0 Loop time of 1.32815 on 1 procs for 1254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380255023 -389.38230784 -389.38230784 Force two-norm initial, final = 0.495034 2.31428e-11 Force max component initial, final = 0.462052 1.88499e-11 Final line search alpha, max atom move = 1 1.88499e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1276 | 1.1276 | 1.1276 | 0.0 | 84.90 Neigh | 0.041126 | 0.041126 | 0.041126 | 0.0 | 3.10 Comm | 0.038812 | 0.038812 | 0.038812 | 0.0 | 2.92 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.10 Other | | 0.1191 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495071 -389.41995 -389.41995 -133.61538 -66.840855 -41.779478 -292.22581 -389.41995 0 1495100 -389.42079 -389.42079 54.322919 47.006327 70.897729 45.064701 -389.42079 0 1495200 -389.42093 -389.42093 7.6642134 8.3303037 7.8435667 6.8187698 -389.42093 0 1495300 -389.42094 -389.42094 -0.47241674 -0.30789173 -0.79292634 -0.31643214 -389.42094 0 1495400 -389.42094 -389.42094 -0.18930925 -0.31104321 -0.24182893 -0.015055597 -389.42094 0 1495500 -389.42094 -389.42094 -0.018440798 -0.010624485 -0.041514207 -0.0031837024 -389.42094 0 1495600 -389.42094 -389.42094 -0.00094744409 0.0053741966 -0.0049554052 -0.0032611237 -389.42094 0 1495700 -389.42094 -389.42094 0.0041781332 0.007219349 0.0042191137 0.001095937 -389.42094 0 1495800 -389.42094 -389.42094 -0.00049343426 -0.00026868029 -0.0006845403 -0.0005270822 -389.42094 0 1495900 -389.42094 -389.42094 -3.8105771e-08 -5.3208973e-08 -1.2098915e-08 -4.9009426e-08 -389.42094 0 1495911 -389.42094 -389.42094 1.1231216e-08 1.0444655e-08 1.8826899e-08 4.4220935e-09 -389.42094 0 Loop time of 0.932775 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 = -389.419954212 -389.42093873 -389.42093873 Force two-norm initial, final = 0.372079 4.21561e-11 Force max component initial, final = 0.352214 2.26855e-11 Final line search alpha, max atom move = 1 2.26855e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79624 | 0.79624 | 0.79624 | 0.0 | 85.36 Neigh | 0.02325 | 0.02325 | 0.02325 | 0.0 | 2.49 Comm | 0.026906 | 0.026906 | 0.026906 | 0.0 | 2.88 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.10 Other | | 0.08528 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1495911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495911 -389.43973 -389.43973 -85.546168 -43.266225 -23.035798 -190.33648 -389.43973 0 1496000 -389.44004 -389.44004 -0.21824305 0.44266701 -0.71440217 -0.382994 -389.44004 0 1496100 -389.44004 -389.44004 0.15057583 0.49847133 -0.20931782 0.16257398 -389.44004 0 1496200 -389.44004 -389.44004 -0.021129232 0.080907371 -0.053763895 -0.090531172 -389.44004 0 1496300 -389.44004 -389.44004 0.00015756963 0.00012987155 -0.00075555897 0.0010983963 -389.44004 0 1496400 -389.44004 -389.44004 1.4537876e-06 1.6760466e-06 2.5853024e-06 1.0001376e-07 -389.44004 0 1496500 -389.44004 -389.44004 -8.1340056e-09 4.4335638e-09 -9.6866608e-09 -1.914892e-08 -389.44004 0 1496567 -389.44004 -389.44004 7.3238548e-10 2.0303234e-09 -2.705311e-10 4.3736417e-10 -389.44004 0 Loop time of 0.716592 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439733517 -389.440040987 -389.440040987 Force two-norm initial, final = 0.239403 5.57329e-12 Force max component initial, final = 0.229357 2.44609e-12 Final line search alpha, max atom move = 1 2.44609e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61712 | 0.61712 | 0.61712 | 0.0 | 86.12 Neigh | 0.013255 | 0.013255 | 0.013255 | 0.0 | 1.85 Comm | 0.020447 | 0.020447 | 0.020447 | 0.0 | 2.85 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.10 Other | | 0.06494 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1496567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496567 -389.43826 -389.43826 -36.147153 -19.743268 -5.7625866 -82.935604 -389.43826 0 1496600 -389.43829 -389.43829 -0.8392598 -1.3623741 -0.63905724 -0.51634805 -389.43829 0 1496700 -389.43829 -389.43829 -0.022993478 -0.050253844 0.008419097 -0.027145688 -389.43829 0 1496800 -389.43829 -389.43829 0.0049781406 0.0054772149 0.0050946863 0.0043625205 -389.43829 0 1496900 -389.43829 -389.43829 6.1500559e-05 7.5918398e-05 -7.7896359e-05 0.00018647964 -389.43829 0 1497000 -389.43829 -389.43829 -2.9282394e-08 -2.2901434e-07 1.3702761e-07 4.1395511e-09 -389.43829 0 1497068 -389.43829 -389.43829 -8.9708445e-10 -9.5121745e-09 1.4565626e-09 5.3643585e-09 -389.43829 0 Loop time of 0.560167 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438256761 -389.438294848 -389.438294848 Force two-norm initial, final = 0.103838 1.92621e-11 Force max component initial, final = 0.0999241 1.14599e-11 Final line search alpha, max atom move = 1 1.14599e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47931 | 0.47931 | 0.47931 | 0.0 | 85.57 Neigh | 0.013595 | 0.013595 | 0.013595 | 0.0 | 2.43 Comm | 0.015807 | 0.015807 | 0.015807 | 0.0 | 2.82 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.11 Other | | 0.05072 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 : 1497068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497068 -389.41664 -389.41664 12.534987 5.7906635 8.5450534 23.269244 -389.41664 0 1497100 -389.41678 -389.41678 -1.7343591 -3.1024115 -0.57307459 -1.5275914 -389.41678 0 1497200 -389.41678 -389.41678 -0.89967917 -0.86515088 -0.69895904 -1.1349276 -389.41678 0 1497300 -389.41678 -389.41678 -0.85676092 -0.50651471 -0.85344072 -1.2103273 -389.41678 0 1497400 -389.41678 -389.41678 -0.43550584 -0.46232421 -0.51792787 -0.32626545 -389.41678 0 1497500 -389.41678 -389.41678 0.095836268 0.10030285 0.085898566 0.10130739 -389.41678 0 1497600 -389.41678 -389.41678 0.0010461453 0.00081524414 0.0015542006 0.00076899106 -389.41678 0 1497700 -389.41678 -389.41678 1.9746273e-05 0.00013246001 -2.2470452e-05 -5.0750742e-05 -389.41678 0 1497800 -389.41678 -389.41678 1.0908064e-07 1.1178893e-07 8.9978179e-08 1.254748e-07 -389.41678 0 1497828 -389.41678 -389.41678 -1.1111437e-07 -1.1814915e-07 -9.2722163e-08 -1.2247179e-07 -389.41678 0 Loop time of 0.806517 on 1 procs for 760 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416640321 -389.416784696 -389.416784696 Force two-norm initial, final = 0.053709 2.59122e-10 Force max component initial, final = 0.0280343 1.4755e-10 Final line search alpha, max atom move = 1 1.4755e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69741 | 0.69741 | 0.69741 | 0.0 | 86.47 Neigh | 0.010562 | 0.010562 | 0.010562 | 0.0 | 1.31 Comm | 0.022754 | 0.022754 | 0.022754 | 0.0 | 2.82 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.10 Other | | 0.0748 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1497828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497828 -389.37821 -389.37821 61.036828 38.215001 19.761451 125.13403 -389.37821 0 1497900 -389.37876 -389.37876 5.7738369 10.787 7.1163777 -0.58186715 -389.37876 0 1498000 -389.37877 -389.37877 -0.75277831 -0.6725871 -0.80376701 -0.78198082 -389.37877 0 1498100 -389.37877 -389.37877 -0.25891859 -0.19496232 -0.40886666 -0.1729268 -389.37877 0 1498200 -389.37877 -389.37877 0.073680049 0.064270444 0.054384373 0.10238533 -389.37877 0 1498300 -389.37877 -389.37877 0.00010002914 -0.00098248137 0.00058706942 0.00069549938 -389.37877 0 1498400 -389.37877 -389.37877 2.1692046e-05 1.5927567e-05 3.0523583e-05 1.8624989e-05 -389.37877 0 1498500 -389.37877 -389.37877 1.616176e-06 2.4156429e-06 1.3807333e-06 1.0521518e-06 -389.37877 0 1498600 -389.37877 -389.37877 -2.3837795e-08 -1.7845324e-09 -3.2649117e-08 -3.7079737e-08 -389.37877 0 1498611 -389.37877 -389.37877 3.3368808e-09 2.4312887e-09 5.2431697e-09 2.3361838e-09 -389.37877 0 Loop time of 0.811002 on 1 procs for 783 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 = -389.378213626 -389.37877225 -389.37877225 Force two-norm initial, final = 0.176323 1.06185e-11 Force max component initial, final = 0.150763 6.31794e-12 Final line search alpha, max atom move = 1 6.31794e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69965 | 0.69965 | 0.69965 | 0.0 | 86.27 Neigh | 0.016399 | 0.016399 | 0.016399 | 0.0 | 2.02 Comm | 0.022807 | 0.022807 | 0.022807 | 0.0 | 2.81 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.10 Other | | 0.07118 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 1498611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498611 -389.32794 -389.32794 107.97029 77.595609 27.728867 218.5864 -389.32794 0 1498700 -389.32911 -389.32911 10.554855 6.7009555 17.033126 7.9304835 -389.32911 0 1498800 -389.32913 -389.32913 -0.12317846 0.25657523 -0.79114862 0.16503801 -389.32913 0 1498900 -389.32913 -389.32913 -0.0038973471 -0.0020194353 -0.0044131928 -0.0052594131 -389.32913 0 1499000 -389.32913 -389.32913 5.6012127e-05 -5.9983067e-05 0.00017004431 5.797514e-05 -389.32913 0 1499100 -389.32913 -389.32913 2.2352255e-09 -1.033209e-07 -6.047258e-08 1.7049916e-07 -389.32913 0 1499188 -389.32913 -389.32913 3.5884228e-09 1.0811792e-09 4.9349037e-09 4.7491855e-09 -389.32913 0 Loop time of 0.675379 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 = -389.327939388 -389.329130307 -389.329130307 Force two-norm initial, final = 0.299088 8.99204e-12 Force max component initial, final = 0.263387 5.94799e-12 Final line search alpha, max atom move = 1 5.94799e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56014 | 0.56014 | 0.56014 | 0.0 | 82.94 Neigh | 0.035223 | 0.035223 | 0.035223 | 0.0 | 5.22 Comm | 0.020061 | 0.020061 | 0.020061 | 0.0 | 2.97 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.09 Other | | 0.05921 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1499188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499188 -389.27182 -389.27182 149.67108 118.5843 32.140148 298.2888 -389.27182 0 1499200 -389.27324 -389.27324 -4.670487 -1.472259 -16.453042 3.9138405 -389.27324 0 1499300 -389.27373 -389.27373 -6.6821837 10.236566 -15.511833 -14.771284 -389.27373 0 1499400 -389.27374 -389.27374 -0.55941578 -0.23135838 -0.74050357 -0.70638539 -389.27374 0 1499500 -389.27374 -389.27374 -0.55436321 -1.0690218 -0.70520832 0.11114046 -389.27374 0 1499600 -389.27374 -389.27374 0.0015744206 -0.015309028 0.0050186823 0.015013607 -389.27374 0 1499700 -389.27374 -389.27374 0.0035701931 -0.005180739 -0.016387439 0.032278758 -389.27374 0 1499800 -389.27374 -389.27374 0.0038916411 0.007820391 0.012761803 -0.0089072706 -389.27374 0 1499900 -389.27374 -389.27374 0.0085896031 0.0081647462 0.0025047332 0.01509933 -389.27374 0 1500000 -389.27374 -389.27374 -2.3601028e-05 -3.7425446e-05 -2.9375455e-05 -4.0021815e-06 -389.27374 0 1500100 -389.27374 -389.27374 1.2133918e-06 1.3097118e-06 1.1713312e-06 1.1591323e-06 -389.27374 0 1500200 -389.27374 -389.27374 -5.4248185e-09 5.4217554e-09 -5.251243e-08 3.0816219e-08 -389.27374 0 1500229 -389.27374 -389.27374 3.0915288e-10 1.6426476e-09 -4.6584042e-10 -2.4934854e-10 -389.27374 0 Loop time of 1.13764 on 1 procs for 1041 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 = -389.271822929 -389.273736585 -389.273736585 Force two-norm initial, final = 0.406719 4.17796e-12 Force max component initial, final = 0.359499 1.98025e-12 Final line search alpha, max atom move = 1 1.98025e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97738 | 0.97738 | 0.97738 | 0.0 | 85.91 Neigh | 0.025685 | 0.025685 | 0.025685 | 0.0 | 2.26 Comm | 0.031765 | 0.031765 | 0.031765 | 0.0 | 2.79 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.03 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.10 Other | | 0.1014 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1500229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500229 -389.32278 -389.32278 -175.72771 -67.762798 -110.05799 -349.36234 -389.32278 0 1500300 -389.32469 -389.32469 -6.8998242 -12.434033 -12.768903 4.5034632 -389.32469 0 1500400 -389.32472 -389.32472 0.7121331 0.63008898 0.97760434 0.52870597 -389.32472 0 1500500 -389.32472 -389.32472 1.2038889 0.8631661 1.5750286 1.1734719 -389.32472 0 1500600 -389.32473 -389.32473 0.60295294 0.56191754 0.66785493 0.57908633 -389.32473 0 1500700 -389.32473 -389.32473 -0.038901995 -0.043230623 -0.025257325 -0.048218037 -389.32473 0 1500800 -389.32473 -389.32473 0.0012600432 0.0017701138 0.004979324 -0.0029693082 -389.32473 0 1500900 -389.32473 -389.32473 0.0084317681 0.0087927212 0.0070854895 0.0094170937 -389.32473 0 1501000 -389.32473 -389.32473 2.8303266e-07 -9.3670295e-06 -1.2926323e-05 2.314245e-05 -389.32473 0 1501100 -389.32473 -389.32473 -5.6830967e-09 -1.9687481e-08 1.4101684e-08 -1.1463494e-08 -389.32473 0 1501200 -389.32473 -389.32473 2.3832572e-09 2.6799047e-09 3.6999733e-09 7.6989346e-10 -389.32473 0 1501208 -389.32473 -389.32473 2.4980556e-09 1.0263898e-09 5.8874019e-09 5.803751e-10 -389.32473 0 Loop time of 1.0701 on 1 procs for 979 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 = -389.322778229 -389.324726973 -389.324726973 Force two-norm initial, final = 0.462193 9.83504e-12 Force max component initial, final = 0.421177 7.09502e-12 Final line search alpha, max atom move = 1 7.09502e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90905 | 0.90905 | 0.90905 | 0.0 | 84.95 Neigh | 0.033972 | 0.033972 | 0.033972 | 0.0 | 3.17 Comm | 0.030732 | 0.030732 | 0.030732 | 0.0 | 2.87 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.10 Other | | 0.09511 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1501208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501208 -389.26881 -389.26881 166.6731 135.00195 31.252239 333.7651 -389.26881 0 1501300 -389.27078 -389.27078 -2.5389615 -16.515388 0.57297303 8.3255301 -389.27078 0 1501400 -389.2708 -389.2708 -1.2479718 -1.7462377 0.16368509 -2.1613627 -389.2708 0 1501500 -389.27081 -389.27081 -0.88358826 -0.23522379 -1.0712112 -1.3443298 -389.27081 0 1501600 -389.27081 -389.27081 -0.015446632 0.047300074 -0.10225931 0.0086193409 -389.27081 0 1501700 -389.27081 -389.27081 -0.010130623 0.00014474294 -0.038887009 0.0083503967 -389.27081 0 1501775 -389.27081 -389.27081 6.6588847e-05 -0.00021260188 0.00021028134 0.00020208708 -389.27081 0 Loop time of 0.671274 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268807195 -389.270807759 -389.270807759 Force two-norm initial, final = 0.450674 8.49165e-07 Force max component initial, final = 0.402243 2.56287e-07 Final line search alpha, max atom move = 1 2.56287e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55468 | 0.55468 | 0.55468 | 0.0 | 82.63 Neigh | 0.037237 | 0.037237 | 0.037237 | 0.0 | 5.55 Comm | 0.019942 | 0.019942 | 0.019942 | 0.0 | 2.97 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.10 Other | | 0.05865 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1501775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501775 -389.21814 -389.21814 188.41071 161.44194 30.298004 373.4922 -389.21814 0 1501800 -389.2201 -389.2201 -11.234289 108.37578 37.2585 -179.33714 -389.2201 0 1501900 -389.22051 -389.22051 -6.5514226 -6.650202 2.8413141 -15.84538 -389.22051 0 1502000 -389.22051 -389.22051 0.72455533 1.2379104 -0.1177156 1.0534711 -389.22051 0 1502100 -389.22051 -389.22051 0.17811119 0.20210295 -0.10951041 0.44174103 -389.22051 0 1502200 -389.22051 -389.22051 -0.12422124 -0.27543194 -0.039425354 -0.057806432 -389.22051 0 1502300 -389.22051 -389.22051 -0.00056612055 0.00052985463 -0.00078811783 -0.0014400984 -389.22051 0 1502400 -389.22051 -389.22051 -0.00035057368 -0.00017329099 -0.00040336749 -0.00047506254 -389.22051 0 1502411 -389.22051 -389.22051 0.00071953274 0.00059741917 0.00076694515 0.00079423388 -389.22051 0 Loop time of 0.710098 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218144134 -389.220512447 -389.220512447 Force two-norm initial, final = 0.505709 1.5171e-06 Force max component initial, final = 0.450265 9.57377e-07 Final line search alpha, max atom move = 1 9.57377e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58741 | 0.58741 | 0.58741 | 0.0 | 82.72 Neigh | 0.038957 | 0.038957 | 0.038957 | 0.0 | 5.49 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 2.99 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.10 Other | | 0.06167 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1502411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502411 -389.1757 -389.1757 195.7338 174.41329 27.712828 385.07528 -389.1757 0 1502500 -389.17802 -389.17802 1.902626 -0.86230481 4.7383092 1.8318737 -389.17802 0 1502600 -389.17809 -389.17809 -7.753877 -8.4218037 -6.8446099 -7.9952175 -389.17809 0 1502700 -389.17809 -389.17809 -0.61525789 -0.83782072 -0.54974119 -0.45821176 -389.17809 0 1502800 -389.17809 -389.17809 0.014257101 0.22134745 -0.0054538047 -0.17312234 -389.17809 0 1502900 -389.17809 -389.17809 0.21305131 0.090778697 0.15342509 0.39495013 -389.17809 0 1503000 -389.17809 -389.17809 0.0056273692 0.07184352 0.071289851 -0.12625126 -389.17809 0 1503100 -389.17809 -389.17809 -0.014361809 -0.028333691 -0.033788232 0.019036497 -389.17809 0 1503200 -389.17809 -389.17809 -0.00022616871 -0.00031907116 -6.8702505e-06 -0.00035256471 -389.17809 0 1503300 -389.17809 -389.17809 0.00015560643 0.00013054172 0.00016779734 0.00016848024 -389.17809 0 1503400 -389.17809 -389.17809 1.3287579e-06 1.1660574e-06 1.5838426e-06 1.2363736e-06 -389.17809 0 1503500 -389.17809 -389.17809 9.3841182e-10 2.5127592e-09 4.1946703e-09 -3.8921941e-09 -389.17809 0 1503562 -389.17809 -389.17809 3.2841535e-09 1.8959097e-09 4.0711596e-09 3.8853911e-09 -389.17809 0 Loop time of 1.2214 on 1 procs for 1151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175702854 -389.178089661 -389.178089661 Force two-norm initial, final = 0.522515 1.10016e-11 Force max component initial, final = 0.464406 4.91314e-12 Final line search alpha, max atom move = 1 4.91314e-12 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0366 | 1.0366 | 1.0366 | 0.0 | 84.87 Neigh | 0.042201 | 0.042201 | 0.042201 | 0.0 | 3.46 Comm | 0.035258 | 0.035258 | 0.035258 | 0.0 | 2.89 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.10 Other | | 0.1059 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 98 Dangerous builds = 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 : 1503562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503562 -389.144 -389.144 186.44208 169.06289 24.555691 365.70765 -389.144 0 1503600 -389.14567 -389.14567 26.544906 35.603257 19.413915 24.617545 -389.14567 0 1503700 -389.14599 -389.14599 -1.5466271 -2.39762 -1.7135993 -0.52866188 -389.14599 0 1503800 -389.146 -389.146 -1.6299199 -2.061881 -0.5632709 -2.2646078 -389.146 0 1503900 -389.146 -389.146 -1.9770175 -3.4542115 -0.53061855 -1.9462226 -389.146 0 1504000 -389.146 -389.146 -0.007301594 -0.0049961061 -0.0001355638 -0.016773112 -389.146 0 1504100 -389.146 -389.146 -0.00017632285 -0.00027340556 0.0082268515 -0.0084824145 -389.146 0 1504102 -389.146 -389.146 0.0042369434 0.0043722137 0.0037300915 0.0046085249 -389.146 0 Loop time of 0.625192 on 1 procs for 540 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 = -389.144003562 -389.146002908 -389.146002908 Force two-norm initial, final = 0.495737 9.44067e-06 Force max component initial, final = 0.441231 5.55966e-06 Final line search alpha, max atom move = 1 5.55966e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52125 | 0.52125 | 0.52125 | 0.0 | 83.37 Neigh | 0.030023 | 0.030023 | 0.030023 | 0.0 | 4.80 Comm | 0.018423 | 0.018423 | 0.018423 | 0.0 | 2.95 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.10 Other | | 0.05475 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1504102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504102 -389.12357 -389.12357 159.62252 142.0027 21.335395 315.52947 -389.12357 0 1504200 -389.12487 -389.12487 1.7114137 1.8924223 6.2550065 -3.0131876 -389.12487 0 1504300 -389.12488 -389.12488 2.6110168 1.8817949 4.6969441 1.2543115 -389.12488 0 1504400 -389.12488 -389.12488 0.79807771 0.046432783 2.4250279 -0.077227536 -389.12488 0 1504500 -389.12489 -389.12489 0.17322566 -0.018958176 0.31103572 0.22759944 -389.12489 0 1504600 -389.12489 -389.12489 -0.015909727 -0.012827817 -0.01786996 -0.017031403 -389.12489 0 1504700 -389.12489 -389.12489 -0.018311704 -0.018363361 -0.017486833 -0.019084918 -389.12489 0 1504800 -389.12489 -389.12489 -0.012877143 -0.014414609 -0.010253452 -0.013963367 -389.12489 0 1504900 -389.12489 -389.12489 -6.1679431e-05 -1.3748116e-05 -5.0725391e-05 -0.00012056479 -389.12489 0 1505000 -389.12489 -389.12489 -1.3980407e-06 -8.4231268e-08 -1.239929e-06 -2.8699617e-06 -389.12489 0 1505078 -389.12489 -389.12489 1.0733413e-07 1.7705584e-07 1.8313834e-07 -3.8191803e-08 -389.12489 0 Loop time of 1.01224 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.123571263 -389.124886377 -389.124886377 Force two-norm initial, final = 0.424019 3.13941e-10 Force max component initial, final = 0.380843 2.2117e-10 Final line search alpha, max atom move = 1 2.2117e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8616 | 0.8616 | 0.8616 | 0.0 | 85.12 Neigh | 0.033075 | 0.033075 | 0.033075 | 0.0 | 3.27 Comm | 0.028615 | 0.028615 | 0.028615 | 0.0 | 2.83 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.10 Other | | 0.08778 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1505078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505078 -389.1135 -389.1135 118.79739 95.394966 18.595916 242.4013 -389.1135 0 1505100 -389.11395 -389.11395 -2.1016393 15.949868 -21.808026 -0.44676002 -389.11395 0 1505200 -389.11411 -389.11411 -0.64873239 -0.66494745 -0.20392811 -1.0773216 -389.11411 0 1505300 -389.11411 -389.11411 -1.2122432 -1.8260545 -0.23144223 -1.5792328 -389.11411 0 1505400 -389.11411 -389.11411 -0.51786228 -0.60336597 -0.57494839 -0.37527247 -389.11411 0 1505500 -389.11412 -389.11412 0.0096983666 0.0335934 0.026030609 -0.030528909 -389.11412 0 1505600 -389.11412 -389.11412 0.22913359 0.19234648 0.20935342 0.28570086 -389.11412 0 1505700 -389.11412 -389.11412 0.00023576915 -0.00066388133 0.0011503691 0.00022081964 -389.11412 0 1505800 -389.11412 -389.11412 1.635753e-06 -7.7550532e-06 7.7282122e-06 4.9340999e-06 -389.11412 0 1505900 -389.11412 -389.11412 -1.1072316e-08 7.9407073e-08 4.3942393e-08 -1.5656641e-07 -389.11412 0 1505964 -389.11412 -389.11412 4.6021409e-09 -4.9254188e-09 1.6505657e-08 2.2261847e-09 -389.11412 0 Loop time of 0.941563 on 1 procs for 886 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 = -389.113501054 -389.114115164 -389.114115164 Force two-norm initial, final = 0.317932 2.19751e-11 Force max component initial, final = 0.292678 1.99369e-11 Final line search alpha, max atom move = 1 1.99369e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79569 | 0.79569 | 0.79569 | 0.0 | 84.51 Neigh | 0.035908 | 0.035908 | 0.035908 | 0.0 | 3.81 Comm | 0.027357 | 0.027357 | 0.027357 | 0.0 | 2.91 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.03 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.10 Other | | 0.08144 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505964 -389.11254 -389.11254 69.66869 35.796943 16.519936 156.68919 -389.11254 0 1506000 -389.11268 -389.11268 -11.261101 -8.4970027 -14.018542 -11.267758 -389.11268 0 1506100 -389.1127 -389.1127 0.9273307 0.87806307 1.2618445 0.64208455 -389.1127 0 1506200 -389.1127 -389.1127 0.37430951 0.37805148 0.18431203 0.56056502 -389.1127 0 1506300 -389.1127 -389.1127 0.26382896 0.13835243 0.43424216 0.21889229 -389.1127 0 1506400 -389.1127 -389.1127 -0.00071383567 -0.0045416819 0.00036644611 0.0020337287 -389.1127 0 1506500 -389.1127 -389.1127 3.3969975e-06 -1.6394663e-06 -3.1434248e-07 1.2144801e-05 -389.1127 0 1506600 -389.1127 -389.1127 6.9170925e-07 4.4401534e-07 1.1925265e-07 1.5118598e-06 -389.1127 0 1506690 -389.1127 -389.1127 -1.9979776e-07 -1.0646379e-07 -3.533947e-07 -1.3953479e-07 -389.1127 0 Loop time of 0.778973 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 = -389.112541483 -389.112700731 -389.112700731 Force two-norm initial, final = 0.195903 4.77546e-10 Force max component initial, final = 0.189235 4.26883e-10 Final line search alpha, max atom move = 1 4.26883e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66833 | 0.66833 | 0.66833 | 0.0 | 85.80 Neigh | 0.020693 | 0.020693 | 0.020693 | 0.0 | 2.66 Comm | 0.021729 | 0.021729 | 0.021729 | 0.0 | 2.79 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.10 Other | | 0.0673 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1506690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506690 -389.11984 -389.11984 18.964458 -26.113149 16.534897 66.471627 -389.11984 0 1506700 -389.11991 -389.11991 13.63658 38.053857 -5.7969273 8.6528111 -389.11991 0 1506800 -389.11991 -389.11991 -1.8462922 -0.48744246 -3.8171206 -1.2343136 -389.11991 0 1506900 -389.11991 -389.11991 -0.5508216 -0.21088983 -0.857244 -0.58433097 -389.11991 0 1507000 -389.11992 -389.11992 -0.50650022 -0.54524735 -0.90844426 -0.065809065 -389.11992 0 1507100 -389.11992 -389.11992 -0.033823797 -0.034180797 -0.033177985 -0.034112609 -389.11992 0 1507200 -389.11992 -389.11992 -0.0023686044 0.0047073255 -0.012371155 0.00055801656 -389.11992 0 1507300 -389.11992 -389.11992 -0.0020142598 -0.0029751413 -0.0010728541 -0.0019947841 -389.11992 0 1507400 -389.11992 -389.11992 -0.00037646431 -0.00037608273 -0.00038921069 -0.00036409951 -389.11992 0 1507500 -389.11992 -389.11992 -7.6751166e-09 -3.1839472e-09 -4.3117644e-09 -1.5529638e-08 -389.11992 0 1507555 -389.11992 -389.11992 1.4067047e-08 -3.473212e-08 2.8942251e-08 4.7991011e-08 -389.11992 0 Loop time of 0.902614 on 1 procs for 865 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 = -389.119841451 -389.119915214 -389.119915214 Force two-norm initial, final = 0.0935365 8.03738e-11 Force max component initial, final = 0.080289 5.79635e-11 Final line search alpha, max atom move = 1 5.79635e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79145 | 0.79145 | 0.79145 | 0.0 | 87.68 Neigh | 0.0054784 | 0.0054784 | 0.0054784 | 0.0 | 0.61 Comm | 0.024449 | 0.024449 | 0.024449 | 0.0 | 2.71 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.10 Other | | 0.08017 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507555 -389.13511 -389.13511 -28.75233 -82.50233 18.079828 -21.834489 -389.13511 0 1507600 -389.13543 -389.13543 11.983395 13.149092 11.000781 11.800313 -389.13543 0 1507700 -389.13543 -389.13543 1.3543285 1.3740492 1.8313825 0.85755391 -389.13543 0 1507800 -389.13544 -389.13544 0.47263993 1.4808728 0.04637534 -0.10932837 -389.13544 0 1507900 -389.13544 -389.13544 0.73395654 0.88935648 0.548052 0.76446113 -389.13544 0 1508000 -389.13544 -389.13544 0.2139263 0.56649302 0.16686218 -0.091576292 -389.13544 0 1508100 -389.13544 -389.13544 0.13275728 -0.018805448 0.15098108 0.26609622 -389.13544 0 1508200 -389.13544 -389.13544 0.026134052 0.019929589 0.033886418 0.024586149 -389.13544 0 1508300 -389.13544 -389.13544 -0.0002232604 -0.00059587039 0.0002548682 -0.000328779 -389.13544 0 1508400 -389.13544 -389.13544 -7.3598547e-07 -5.7218748e-06 -5.4955432e-08 3.5688738e-06 -389.13544 0 1508500 -389.13544 -389.13544 1.1869077e-07 2.6253208e-07 5.4483497e-08 3.9056721e-08 -389.13544 0 1508588 -389.13544 -389.13544 3.1594626e-10 2.1450271e-09 1.2713585e-08 -1.3910773e-08 -389.13544 0 Loop time of 1.12408 on 1 procs for 1033 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 = -389.1351083 -389.135436371 -389.135436371 Force two-norm initial, final = 0.119296 2.33637e-11 Force max component initial, final = 0.0996531 1.68018e-11 Final line search alpha, max atom move = 1 1.68018e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98842 | 0.98842 | 0.98842 | 0.0 | 87.93 Neigh | 0.0025163 | 0.0025163 | 0.0025163 | 0.0 | 0.22 Comm | 0.030338 | 0.030338 | 0.030338 | 0.0 | 2.70 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.10 Other | | 0.1014 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1508588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508588 -389.1583 -389.1583 -70.802055 -128.58287 19.407217 -103.23051 -389.1583 0 1508600 -389.15894 -389.15894 13.960086 16.994964 11.103184 13.782111 -389.15894 0 1508700 -389.15908 -389.15908 -1.4203416 -1.3303082 -0.6711394 -2.2595772 -389.15908 0 1508800 -389.15908 -389.15908 0.30743561 0.35220692 0.22309687 0.34700305 -389.15908 0 1508900 -389.15908 -389.15908 0.067446649 0.15427388 0.016222032 0.031844031 -389.15908 0 1509000 -389.15908 -389.15908 -0.10211388 -0.022341142 -0.11807863 -0.16592185 -389.15908 0 1509100 -389.15908 -389.15908 -0.00031380406 -0.00052526171 4.4266191e-05 -0.00046041666 -389.15908 0 1509200 -389.15908 -389.15908 -0.00014174656 -0.00013358167 -0.00017257816 -0.00011907984 -389.15908 0 1509234 -389.15908 -389.15908 -3.3096986e-06 1.7397444e-05 -8.4647794e-06 -1.886176e-05 -389.15908 0 Loop time of 0.726604 on 1 procs for 646 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 = -389.158299774 -389.159084796 -389.159084796 Force two-norm initial, final = 0.215494 2.00504e-07 Force max component initial, final = 0.155298 4.71314e-08 Final line search alpha, max atom move = 1 4.71314e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62153 | 0.62153 | 0.62153 | 0.0 | 85.54 Neigh | 0.018401 | 0.018401 | 0.018401 | 0.0 | 2.53 Comm | 0.020661 | 0.020661 | 0.020661 | 0.0 | 2.84 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.10 Other | | 0.06518 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1509234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509234 -389.18907 -389.18907 -104.4344 -160.12354 19.374006 -172.55365 -389.18907 0 1509300 -389.1903 -389.1903 -4.375563 -1.2984501 -6.6647151 -5.1635237 -389.1903 0 1509400 -389.19032 -389.19032 2.0719434 1.555348 -0.95886004 5.6193422 -389.19032 0 1509500 -389.19033 -389.19033 -0.54137663 -0.95659078 -1.1514894 0.48395033 -389.19033 0 1509600 -389.19033 -389.19033 -0.0010731281 0.048661333 -0.041980418 -0.0099002999 -389.19033 0 1509700 -389.19033 -389.19033 8.9194593e-05 0.00011270172 3.421506e-05 0.000120667 -389.19033 0 1509800 -389.19033 -389.19033 1.4784178e-07 6.2417813e-08 2.617528e-07 1.1935474e-07 -389.19033 0 1509873 -389.19033 -389.19033 -2.7112326e-09 -3.8887516e-09 -2.9857163e-09 -1.25923e-09 -389.19033 0 Loop time of 0.698644 on 1 procs for 639 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 = -389.18906997 -389.190326085 -389.190326085 Force two-norm initial, final = 0.300972 8.01167e-12 Force max component initial, final = 0.208366 4.69561e-12 Final line search alpha, max atom move = 1 4.69561e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59239 | 0.59239 | 0.59239 | 0.0 | 84.79 Neigh | 0.024847 | 0.024847 | 0.024847 | 0.0 | 3.56 Comm | 0.020029 | 0.020029 | 0.020029 | 0.0 | 2.87 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.10 Other | | 0.06058 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1509873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509873 -389.2262 -389.2262 -126.08089 -172.72496 17.709379 -223.22707 -389.2262 0 1509900 -389.22759 -389.22759 14.851089 14.742196 16.002537 13.808533 -389.22759 0 1510000 -389.22776 -389.22776 -4.9074469 -4.3669861 -5.3534329 -5.0019218 -389.22776 0 1510100 -389.22776 -389.22776 -0.27803142 -0.3405688 -0.19266458 -0.30086089 -389.22776 0 1510200 -389.22776 -389.22776 -0.095925153 -0.38090174 -0.087422566 0.18054885 -389.22776 0 1510300 -389.22776 -389.22776 0.015169623 0.034800464 -0.071880943 0.082589349 -389.22776 0 1510400 -389.22776 -389.22776 -5.032855e-05 -0.00011437883 -6.5705573e-05 2.9098756e-05 -389.22776 0 1510500 -389.22776 -389.22776 -2.0140403e-05 -2.6806181e-05 -3.4323477e-05 7.0845026e-07 -389.22776 0 1510600 -389.22776 -389.22776 -5.7503337e-08 -9.6338975e-08 -2.8099001e-08 -4.8072034e-08 -389.22776 0 1510700 -389.22776 -389.22776 -1.2968224e-10 -3.5721372e-10 1.6497469e-09 -1.6815799e-09 -389.22776 0 1510792 -389.22776 -389.22776 -4.7973704e-10 -1.3900013e-09 -4.2445217e-10 3.7524236e-10 -389.22776 0 Loop time of 0.955479 on 1 procs for 919 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 = -389.22620059 -389.227758297 -389.227758297 Force two-norm initial, final = 0.357345 2.80832e-12 Force max component initial, final = 0.269491 1.67793e-12 Final line search alpha, max atom move = 1 1.67793e-12 Iterations, force evaluations = 919 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8298 | 0.8298 | 0.8298 | 0.0 | 86.85 Neigh | 0.013381 | 0.013381 | 0.013381 | 0.0 | 1.40 Comm | 0.026217 | 0.026217 | 0.026217 | 0.0 | 2.74 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.10 Other | | 0.08499 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1510792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510792 -389.26721 -389.26721 -134.36214 -166.11316 14.989796 -251.96304 -389.26721 0 1510800 -389.26826 -389.26826 -23.961787 -128.63598 24.791559 31.959064 -389.26826 0 1510900 -389.2688 -389.2688 -2.0468872 -0.30608643 -2.9166709 -2.9179043 -389.2688 0 1511000 -389.2688 -389.2688 0.64889254 1.3212161 0.72796461 -0.10250305 -389.2688 0 1511100 -389.2688 -389.2688 0.35595792 -0.047296017 0.35909668 0.7560731 -389.2688 0 1511200 -389.2688 -389.2688 0.010663642 -0.017803458 -0.0094223703 0.059216753 -389.2688 0 1511300 -389.2688 -389.2688 0.0015926428 -0.0039518311 0.014693838 -0.0059640783 -389.2688 0 1511400 -389.2688 -389.2688 -8.6286842e-05 -0.00083441168 -0.00076848639 0.0013440375 -389.2688 0 1511402 -389.2688 -389.2688 0.0054270297 0.006913553 0.0066871119 0.0026804242 -389.2688 0 Loop time of 0.671899 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.267211953 -389.268802691 -389.268802691 Force two-norm initial, final = 0.379766 1.23058e-05 Force max component initial, final = 0.304099 8.34302e-06 Final line search alpha, max atom move = 1 8.34302e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5699 | 0.5699 | 0.5699 | 0.0 | 84.82 Neigh | 0.022953 | 0.022953 | 0.022953 | 0.0 | 3.42 Comm | 0.019565 | 0.019565 | 0.019565 | 0.0 | 2.91 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.10 Other | | 0.05866 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1511402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511402 -389.30835 -389.30835 -129.27997 -143.59534 12.901798 -257.14638 -389.30835 0 1511500 -389.30969 -389.30969 4.2562307 -1.4489387 4.8570876 9.3605432 -389.30969 0 1511600 -389.3097 -389.3097 1.8429444 -0.54946033 2.3811949 3.6970987 -389.3097 0 1511700 -389.3097 -389.3097 1.7399855 3.7139511 -0.15684745 1.6628527 -389.3097 0 1511800 -389.30971 -389.30971 -0.29219167 -0.84394164 -0.034565238 0.0019318796 -389.30971 0 1511900 -389.30971 -389.30971 0.0166006 -0.20638566 0.12190243 0.13428503 -389.30971 0 1512000 -389.30971 -389.30971 0.0040572459 -0.0024323947 -0.0010849718 0.015689104 -389.30971 0 1512100 -389.30971 -389.30971 0.0032736836 0.00083613316 0.0018704215 0.0071144961 -389.30971 0 1512200 -389.30971 -389.30971 -1.1966145e-07 9.118549e-07 3.6629049e-06 -4.9337441e-06 -389.30971 0 1512300 -389.30971 -389.30971 -1.0442079e-07 -8.6064799e-08 -1.4053438e-07 -8.6663191e-08 -389.30971 0 1512351 -389.30971 -389.30971 4.6248527e-09 -2.0780905e-09 5.6528919e-09 1.0299757e-08 -389.30971 0 Loop time of 1.02481 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308345787 -389.309705815 -389.309705815 Force two-norm initial, final = 0.368713 1.67617e-11 Force max component initial, final = 0.310268 1.24282e-11 Final line search alpha, max atom move = 1 1.24282e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87164 | 0.87164 | 0.87164 | 0.0 | 85.05 Neigh | 0.033041 | 0.033041 | 0.033041 | 0.0 | 3.22 Comm | 0.029096 | 0.029096 | 0.029096 | 0.0 | 2.84 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.10 Other | | 0.08989 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512351 -389.34493 -389.34493 -112.40127 -111.33291 13.105038 -238.97594 -389.34493 0 1512400 -389.34583 -389.34583 -4.9889145 -6.2191263 -4.7874519 -3.9601653 -389.34583 0 1512500 -389.34588 -389.34588 -0.57700774 2.8058593 -3.2798043 -1.2570782 -389.34588 0 1512600 -389.34588 -389.34588 0.00031761241 -0.0030689207 -0.00043114894 0.0044529069 -389.34588 0 1512700 -389.34588 -389.34588 0.00071022636 0.00052396291 0.00087740598 0.0007293102 -389.34588 0 1512800 -389.34588 -389.34588 3.6322075e-07 3.1316428e-07 5.7356054e-07 2.0293742e-07 -389.34588 0 1512888 -389.34588 -389.34588 2.5689834e-09 -2.7392012e-09 1.0874217e-08 -4.2806599e-10 -389.34588 0 Loop time of 0.619105 on 1 procs for 537 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 = -389.344927281 -389.345884195 -389.345884195 Force two-norm initial, final = 0.328165 1.3735e-11 Force max component initial, final = 0.288271 1.31129e-11 Final line search alpha, max atom move = 1 1.31129e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5221 | 0.5221 | 0.5221 | 0.0 | 84.33 Neigh | 0.02462 | 0.02462 | 0.02462 | 0.0 | 3.98 Comm | 0.017751 | 0.017751 | 0.017751 | 0.0 | 2.87 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.10 Other | | 0.05392 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1512888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512888 -389.37203 -389.37203 -87.512343 -77.753329 15.850237 -200.63394 -389.37203 0 1512900 -389.37241 -389.37241 -17.316922 1.5768188 -24.44875 -29.078834 -389.37241 0 1513000 -389.37254 -389.37254 1.3283726 -0.67335946 3.3204373 1.3380399 -389.37254 0 1513100 -389.37254 -389.37254 1.1272698 0.33708512 0.92699929 2.1177249 -389.37254 0 1513200 -389.37255 -389.37255 1.5077368 2.5605952 0.84631136 1.1163037 -389.37255 0 1513300 -389.37255 -389.37255 0.81524843 1.4401862 0.6870286 0.31853053 -389.37255 0 1513400 -389.37255 -389.37255 -0.60656567 -0.56966817 -0.33823159 -0.91179725 -389.37255 0 1513500 -389.37255 -389.37255 -0.43317165 -0.27770175 -0.29472567 -0.72708754 -389.37255 0 1513600 -389.37255 -389.37255 -0.31884691 -0.32699026 -0.33514873 -0.29440174 -389.37255 0 1513700 -389.37255 -389.37255 0.0042704644 0.0043656999 0.0044026543 0.0040430392 -389.37255 0 1513800 -389.37255 -389.37255 -2.1249725e-05 -2.0471488e-05 -2.0043463e-05 -2.3234224e-05 -389.37255 0 1513878 -389.37255 -389.37255 -1.1246776e-07 5.1668037e-07 -3.6678384e-07 -4.8729982e-07 -389.37255 0 Loop time of 1.08647 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 = -389.372029176 -389.37254829 -389.37254829 Force two-norm initial, final = 0.265858 1.76474e-09 Force max component initial, final = 0.241968 6.23034e-10 Final line search alpha, max atom move = 1 6.23034e-10 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93063 | 0.93063 | 0.93063 | 0.0 | 85.66 Neigh | 0.029397 | 0.029397 | 0.029397 | 0.0 | 2.71 Comm | 0.030547 | 0.030547 | 0.030547 | 0.0 | 2.81 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.10 Other | | 0.09465 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1513878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513878 -389.38523 -389.38523 -57.86914 -49.626402 21.703312 -145.68433 -389.38523 0 1513900 -389.38537 -389.38537 12.717961 42.815046 11.743387 -16.404548 -389.38537 0 1514000 -389.3854 -389.3854 1.2682521 2.1029415 0.84454082 0.85727405 -389.3854 0 1514100 -389.3854 -389.3854 0.53655106 0.32515077 0.44554612 0.8389563 -389.3854 0 1514200 -389.3854 -389.3854 0.17734805 0.074568878 0.40522733 0.05224793 -389.3854 0 1514300 -389.3854 -389.3854 0.013018648 0.016764276 0.014343139 0.0079485273 -389.3854 0 1514400 -389.3854 -389.3854 0.00049670186 0.00070658805 -0.0037754274 0.004558945 -389.3854 0 1514500 -389.3854 -389.3854 1.2765483e-06 -7.2152853e-05 0.0003292589 -0.00025327641 -389.3854 0 1514600 -389.3854 -389.3854 4.9376519e-08 3.3096278e-07 -2.5620531e-07 7.3372089e-08 -389.3854 0 1514700 -389.3854 -389.3854 -2.6311003e-08 -2.6139985e-08 -3.2705428e-08 -2.0087595e-08 -389.3854 0 1514707 -389.3854 -389.3854 -2.1922686e-09 2.8080735e-08 -2.6505372e-09 -3.2007004e-08 -389.3854 0 Loop time of 0.951963 on 1 procs for 829 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385225431 -389.38540315 -389.38540315 Force two-norm initial, final = 0.189096 5.16233e-11 Force max component initial, final = 0.17567 3.85978e-11 Final line search alpha, max atom move = 1 3.85978e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81542 | 0.81542 | 0.81542 | 0.0 | 85.66 Neigh | 0.024133 | 0.024133 | 0.024133 | 0.0 | 2.54 Comm | 0.026916 | 0.026916 | 0.026916 | 0.0 | 2.83 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.10 Other | | 0.08432 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 1514707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514707 -389.38131 -389.38131 -23.505062 -26.098844 32.071809 -76.488151 -389.38131 0 1514800 -389.38136 -389.38136 0.62031584 0.75492765 0.57609268 0.5299272 -389.38136 0 1514900 -389.38136 -389.38136 -0.00062286915 -0.001549452 -0.0019334047 0.0016142492 -389.38136 0 1515000 -389.38136 -389.38136 -0.00041399164 0.0012216574 -0.007273182 0.0048095496 -389.38136 0 1515100 -389.38136 -389.38136 -3.0972795e-06 1.0251554e-05 -1.4805381e-05 -4.738011e-06 -389.38136 0 1515200 -389.38136 -389.38136 -1.4460466e-07 -1.8496039e-07 -1.106906e-07 -1.3816299e-07 -389.38136 0 1515224 -389.38136 -389.38136 -8.8770516e-09 -4.5204743e-08 2.4909245e-08 -6.3356569e-09 -389.38136 0 Loop time of 0.552369 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381314708 -389.381356303 -389.381356303 Force two-norm initial, final = 0.106333 6.31501e-11 Force max component initial, final = 0.0922217 5.45023e-11 Final line search alpha, max atom move = 1 5.45023e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48007 | 0.48007 | 0.48007 | 0.0 | 86.91 Neigh | 0.0072148 | 0.0072148 | 0.0072148 | 0.0 | 1.31 Comm | 0.015404 | 0.015404 | 0.015404 | 0.0 | 2.79 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.09 Other | | 0.04906 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515224 -389.35889 -389.35889 16.592527 -3.8238068 45.897661 7.7037262 -389.35889 0 1515300 -389.35909 -389.35909 -2.1073494 -2.3004196 -1.8905625 -2.131066 -389.35909 0 1515400 -389.35909 -389.35909 0.030988379 -0.018432113 0.088214977 0.023182272 -389.35909 0 1515500 -389.35909 -389.35909 0.065106336 -0.049800934 0.1969058 0.04821414 -389.35909 0 1515600 -389.35909 -389.35909 0.034986247 0.020494622 0.052344419 0.0321197 -389.35909 0 1515630 -389.35909 -389.35909 0.0084954704 0.0090778692 0.0081927622 0.0082157797 -389.35909 0 Loop time of 0.455524 on 1 procs for 406 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 = -389.358885006 -389.359093375 -389.359093375 Force two-norm initial, final = 0.0769223 2.02004e-05 Force max component initial, final = 0.0553368 1.09457e-05 Final line search alpha, max atom move = 1 1.09457e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39903 | 0.39903 | 0.39903 | 0.0 | 87.60 Neigh | 0.0022669 | 0.0022669 | 0.0022669 | 0.0 | 0.50 Comm | 0.012432 | 0.012432 | 0.012432 | 0.0 | 2.73 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.10 Other | | 0.04127 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 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 : 1515630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515630 -389.3186 -389.3186 64.471009 27.111684 61.360541 104.9408 -389.3186 0 1515700 -389.31936 -389.31936 5.3879638 5.3342655 4.4492882 6.3803376 -389.31936 0 1515800 -389.31937 -389.31937 -0.020525082 -0.11418075 -0.10319485 0.15580036 -389.31937 0 1515900 -389.31937 -389.31937 -0.00028660125 1.5960861e-05 0.00015662854 -0.0010323932 -389.31937 0 1516000 -389.31937 -389.31937 4.0667749e-06 4.876969e-06 1.8547559e-05 -1.1224204e-05 -389.31937 0 1516100 -389.31937 -389.31937 -2.5921572e-07 -2.0977727e-07 -2.5500469e-07 -3.1286519e-07 -389.31937 0 1516134 -389.31937 -389.31937 -3.3300643e-09 -1.2790464e-08 3.3273686e-08 -3.0473415e-08 -389.31937 0 Loop time of 0.561062 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318599926 -389.319374248 -389.319374248 Force two-norm initial, final = 0.175398 5.77278e-11 Force max component initial, final = 0.126528 4.01208e-11 Final line search alpha, max atom move = 1 4.01208e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48286 | 0.48286 | 0.48286 | 0.0 | 86.06 Neigh | 0.012871 | 0.012871 | 0.012871 | 0.0 | 2.29 Comm | 0.015539 | 0.015539 | 0.015539 | 0.0 | 2.77 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.10 Other | | 0.04915 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 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 : 1516134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516134 -389.26359 -389.26359 117.82548 68.838735 76.033136 208.60457 -389.26359 0 1516200 -389.26534 -389.26534 -8.6605278 -18.071582 -4.9558493 -2.9541525 -389.26534 0 1516300 -389.26538 -389.26538 -2.0401966 -0.97360673 -1.3740236 -3.7729596 -389.26538 0 1516400 -389.26538 -389.26538 -1.8498938 -2.414 -3.3443313 0.20864978 -389.26538 0 1516500 -389.26538 -389.26538 1.6373842 1.9326174 1.18631 1.7932251 -389.26538 0 1516600 -389.26538 -389.26538 -0.17561688 -0.098173617 -0.17690257 -0.25177445 -389.26538 0 1516700 -389.26538 -389.26538 2.0848408e-05 9.4184337e-05 8.7681056e-05 -0.00011932017 -389.26538 0 1516718 -389.26538 -389.26538 -0.0025603982 -0.0023571462 -0.0021482548 -0.0031757935 -389.26538 0 Loop time of 0.666797 on 1 procs for 584 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 = -389.263587338 -389.265383913 -389.265383913 Force two-norm initial, final = 0.307992 5.49057e-06 Force max component initial, final = 0.251551 3.82952e-06 Final line search alpha, max atom move = 1 3.82952e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55459 | 0.55459 | 0.55459 | 0.0 | 83.17 Neigh | 0.035046 | 0.035046 | 0.035046 | 0.0 | 5.26 Comm | 0.019206 | 0.019206 | 0.019206 | 0.0 | 2.88 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.10 Other | | 0.05717 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516718 -389.19947 -389.19947 171.90395 117.85989 87.362397 310.48957 -389.19947 0 1516800 -389.20268 -389.20268 5.0278351 -0.69940075 10.267562 5.5153437 -389.20268 0 1516900 -389.20271 -389.20271 3.8001072 -2.839239 10.652999 3.5865612 -389.20271 0 1517000 -389.20271 -389.20271 0.48354304 0.43689198 0.53474117 0.47899597 -389.20271 0 1517100 -389.20271 -389.20271 -0.23074499 -0.31971658 -0.24043821 -0.13208017 -389.20271 0 1517200 -389.20271 -389.20271 0.041408823 0.047654639 0.031582768 0.044989062 -389.20271 0 1517300 -389.20271 -389.20271 0.0015254977 0.0017116578 0.0014366206 0.0014282146 -389.20271 0 1517352 -389.20271 -389.20271 0.00046186508 -0.0012893017 0.00080503208 0.0018698648 -389.20271 0 Loop time of 0.74373 on 1 procs for 634 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 = -389.199473711 -389.20271439 -389.20271439 Force two-norm initial, final = 0.443993 3.07984e-06 Force max component initial, final = 0.374506 2.2553e-06 Final line search alpha, max atom move = 1 2.2553e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62901 | 0.62901 | 0.62901 | 0.0 | 84.57 Neigh | 0.02701 | 0.02701 | 0.02701 | 0.0 | 3.63 Comm | 0.021315 | 0.021315 | 0.021315 | 0.0 | 2.87 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.11 Other | | 0.06548 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517352 -389.1338 -389.1338 221.78534 170.72075 93.102777 401.53249 -389.1338 0 1517400 -389.13852 -389.13852 -40.851149 -12.064471 -140.34276 29.853782 -389.13852 0 1517500 -389.13873 -389.13873 -1.8546665 -1.9994278 -2.2119809 -1.3525908 -389.13873 0 1517600 -389.13873 -389.13873 0.025718541 0.028938592 0.0018426754 0.046374355 -389.13873 0 1517700 -389.13873 -389.13873 0.020511905 0.085453244 -0.17040281 0.14648528 -389.13873 0 1517800 -389.13873 -389.13873 0.0039872519 0.0060272921 0.0049748301 0.00095963365 -389.13873 0 1517900 -389.13873 -389.13873 1.7598991e-06 -1.0645673e-05 -6.3343819e-06 2.2259752e-05 -389.13873 0 1518000 -389.13873 -389.13873 -5.3929451e-06 -6.3372195e-06 -5.0058425e-06 -4.8357734e-06 -389.13873 0 1518100 -389.13873 -389.13873 -2.2186938e-08 -2.4037226e-08 -2.8172614e-08 -1.4350974e-08 -389.13873 0 1518200 -389.13873 -389.13873 -3.1452145e-09 -3.4535291e-09 -7.4203035e-09 1.438189e-09 -389.13873 0 1518263 -389.13873 -389.13873 -2.7219288e-11 3.1294955e-10 7.2855219e-11 -4.6746263e-10 -389.13873 0 Loop time of 1.01667 on 1 procs for 911 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 = -389.133803333 -389.13873357 -389.13873357 Force two-norm initial, final = 0.568891 1.283e-12 Force max component initial, final = 0.484509 5.64034e-13 Final line search alpha, max atom move = 1 5.64034e-13 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86155 | 0.86155 | 0.86155 | 0.0 | 84.74 Neigh | 0.03736 | 0.03736 | 0.03736 | 0.0 | 3.67 Comm | 0.028965 | 0.028965 | 0.028965 | 0.0 | 2.85 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.09 Other | | 0.08767 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1518263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518263 -389.07478 -389.07478 262.88181 224.57349 92.120965 471.95097 -389.07478 0 1518300 -389.08059 -389.08059 34.356601 -65.476808 117.08693 51.45968 -389.08059 0 1518400 -389.08125 -389.08125 -8.8751959 -9.2725125 -2.4886067 -14.864469 -389.08125 0 1518500 -389.08127 -389.08127 0.65050345 1.6013064 -0.22093585 0.57113981 -389.08127 0 1518600 -389.08127 -389.08127 0.38468269 0.48305972 0.31345987 0.35752846 -389.08127 0 1518700 -389.08127 -389.08127 0.052519322 0.0082467865 0.11526612 0.034045055 -389.08127 0 1518800 -389.08127 -389.08127 0.1519655 0.15200182 0.16201472 0.14187995 -389.08127 0 1518892 -389.08127 -389.08127 0.0073331066 0.0069569445 0.0071112048 0.0079311706 -389.08127 0 Loop time of 0.735509 on 1 procs for 629 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 = -389.074781806 -389.081274047 -389.081274047 Force two-norm initial, final = 0.670197 1.65512e-05 Force max component initial, final = 0.569782 9.5747e-06 Final line search alpha, max atom move = 1 9.5747e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59422 | 0.59422 | 0.59422 | 0.0 | 80.79 Neigh | 0.05715 | 0.05715 | 0.05715 | 0.0 | 7.77 Comm | 0.02223 | 0.02223 | 0.02223 | 0.0 | 3.02 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.09 Other | | 0.06112 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 109 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518892 -389.02935 -389.02935 289.02314 271.77018 84.25017 511.04906 -389.02935 0 1518900 -389.03337 -389.03337 310.31243 237.66506 423.06317 270.20906 -389.03337 0 1519000 -389.03668 -389.03668 4.9566616 12.245774 -5.0553615 7.6795718 -389.03668 0 1519100 -389.0367 -389.0367 0.16223711 0.24484343 0.2128423 0.029025593 -389.0367 0 1519200 -389.0367 -389.0367 0.005899601 -0.025298219 0.055340056 -0.012343033 -389.0367 0 1519300 -389.0367 -389.0367 0.001146126 0.0016955293 -0.001192468 0.0029353168 -389.0367 0 1519400 -389.0367 -389.0367 1.2927411e-05 1.8882589e-05 9.6362549e-05 -7.6462903e-05 -389.0367 0 1519500 -389.0367 -389.0367 3.7523173e-06 3.4287571e-06 4.1797237e-06 3.6484711e-06 -389.0367 0 1519600 -389.0367 -389.0367 -1.6839043e-08 7.6469665e-10 -3.2434731e-08 -1.8847094e-08 -389.0367 0 1519655 -389.0367 -389.0367 -1.5739092e-09 1.4985879e-09 -5.7770863e-09 -4.4322925e-10 -389.0367 0 Loop time of 0.834631 on 1 procs for 763 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 = -389.029346034 -389.036698019 -389.036698019 Force two-norm initial, final = 0.733116 1.11571e-11 Force max component initial, final = 0.617398 6.98574e-12 Final line search alpha, max atom move = 1 6.98574e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70636 | 0.70636 | 0.70636 | 0.0 | 84.63 Neigh | 0.030682 | 0.030682 | 0.030682 | 0.0 | 3.68 Comm | 0.023815 | 0.023815 | 0.023815 | 0.0 | 2.85 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.10 Other | | 0.07279 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1519655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519655 -389.00099 -389.00099 293.16051 299.80005 70.373584 509.30791 -389.00099 0 1519700 -389.00749 -389.00749 -135.82133 -103.3463 -147.4982 -156.61949 -389.00749 0 1519800 -389.00796 -389.00796 -10.606469 -6.8816995 -12.769986 -12.167723 -389.00796 0 1519900 -389.00797 -389.00797 0.16393122 -0.20119684 0.53649598 0.15649453 -389.00797 0 1520000 -389.00797 -389.00797 0.44488959 0.49785359 0.15592843 0.68088674 -389.00797 0 1520100 -389.00797 -389.00797 7.0592723e-05 -0.00012287244 0.00032670217 7.9484363e-06 -389.00797 0 1520200 -389.00797 -389.00797 6.1959903e-06 5.6784159e-06 6.533836e-06 6.375719e-06 -389.00797 0 1520300 -389.00797 -389.00797 4.4494561e-07 4.7915968e-07 3.9853284e-07 4.5714431e-07 -389.00797 0 1520368 -389.00797 -389.00797 2.5086214e-09 2.0924e-09 3.2785888e-09 2.1548754e-09 -389.00797 0 Loop time of 0.8236 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000987489 -389.007967578 -389.007967578 Force two-norm initial, final = 0.74159 1.09196e-11 Force max component initial, final = 0.615765 3.96784e-12 Final line search alpha, max atom move = 1 3.96784e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69447 | 0.69447 | 0.69447 | 0.0 | 84.32 Neigh | 0.030739 | 0.030739 | 0.030739 | 0.0 | 3.73 Comm | 0.02382 | 0.02382 | 0.02382 | 0.0 | 2.89 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.04 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.10 Other | | 0.07347 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1520368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520368 -388.98847 -388.98847 271.91355 299.00989 52.889919 463.84084 -388.98847 0 1520400 -388.99329 -388.99329 17.177597 20.548727 3.0641187 27.919944 -388.99329 0 1520500 -388.99387 -388.99387 -12.794144 -3.5447258 -16.352113 -18.485594 -388.99387 0 1520600 -388.99389 -388.99389 -1.0554757 -0.14383228 -1.8793837 -1.1432112 -388.99389 0 1520700 -388.99389 -388.99389 -0.048623153 -0.038032069 -0.070415706 -0.037421685 -388.99389 0 1520800 -388.99389 -388.99389 0.0022673099 0.0027127374 0.0020489333 0.0020402589 -388.99389 0 1520900 -388.99389 -388.99389 1.9536609e-05 -3.495996e-05 0.00013567257 -4.2102779e-05 -388.99389 0 1521000 -388.99389 -388.99389 3.3923018e-06 3.3083567e-06 4.4884708e-06 2.3800778e-06 -388.99389 0 1521100 -388.99389 -388.99389 6.6845909e-09 -2.5829459e-08 3.2416229e-08 1.3467003e-08 -388.99389 0 1521129 -388.99389 -388.99389 -5.0424536e-08 -6.5281917e-08 -2.4328412e-08 -6.166328e-08 -388.99389 0 Loop time of 0.860068 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988474197 -388.993889565 -388.993889565 Force two-norm initial, final = 0.687668 1.16452e-10 Force max component initial, final = 0.561233 7.9028e-11 Final line search alpha, max atom move = 1 7.9028e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72384 | 0.72384 | 0.72384 | 0.0 | 84.16 Neigh | 0.033302 | 0.033302 | 0.033302 | 0.0 | 3.87 Comm | 0.025146 | 0.025146 | 0.025146 | 0.0 | 2.92 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.10 Other | | 0.07679 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1521129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521129 -388.98692 -388.98692 227.40106 266.85377 34.45589 380.89352 -388.98692 0 1521200 -388.99009 -388.99009 -29.144529 -39.054715 -8.6680438 -39.710829 -388.99009 0 1521300 -388.99027 -388.99027 2.0575584 2.4055877 2.0993684 1.6677191 -388.99027 0 1521400 -388.99028 -388.99028 -0.81834564 -0.72072434 -0.5748465 -1.1594661 -388.99028 0 1521500 -388.99028 -388.99028 0.49259838 -0.84087415 1.3553413 0.96332796 -388.99028 0 1521600 -388.99028 -388.99028 0.0034760487 -0.036885232 0.010249743 0.037063635 -388.99028 0 1521682 -388.99028 -388.99028 2.925989e-05 4.1923696e-05 6.2947706e-05 -1.7091734e-05 -388.99028 0 Loop time of 0.627297 on 1 procs for 553 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986915388 -388.990276254 -388.990276254 Force two-norm initial, final = 0.576509 3.18539e-07 Force max component initial, final = 0.461192 8.87212e-08 Final line search alpha, max atom move = 1 8.87212e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51328 | 0.51328 | 0.51328 | 0.0 | 81.82 Neigh | 0.04206 | 0.04206 | 0.04206 | 0.0 | 6.70 Comm | 0.018699 | 0.018699 | 0.018699 | 0.0 | 2.98 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.09 Other | | 0.05259 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1521682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521682 -388.99053 -388.99053 166.69145 208.72847 16.961717 274.38416 -388.99053 0 1521700 -388.99176 -388.99176 -25.242167 -103.50926 4.3646063 23.418157 -388.99176 0 1521800 -388.99213 -388.99213 -0.4049456 -4.3253218 0.28382485 2.8266601 -388.99213 0 1521900 -388.99213 -388.99213 -1.0738408 -1.6984521 0.54071965 -2.0637899 -388.99213 0 1522000 -388.99213 -388.99213 -0.58505424 -0.35105869 -1.0377091 -0.36639489 -388.99213 0 1522100 -388.99213 -388.99213 0.16414132 0.16465237 0.06876483 0.25900676 -388.99213 0 1522200 -388.99213 -388.99213 0.041627965 0.036545071 0.05933031 0.029008515 -388.99213 0 1522300 -388.99213 -388.99213 0.034895306 0.039284404 -0.01927191 0.084673423 -388.99213 0 1522400 -388.99213 -388.99213 -0.049106829 -0.038148584 -0.069334919 -0.039836985 -388.99213 0 1522500 -388.99213 -388.99213 -1.9581009e-06 -4.5907775e-05 7.1498598e-05 -3.1465125e-05 -388.99213 0 1522600 -388.99213 -388.99213 -0.00061808619 -0.0002374131 -0.0008044604 -0.00081238505 -388.99213 0 1522700 -388.99213 -388.99213 -4.2358763e-05 -5.2514815e-05 -3.0621569e-05 -4.3939905e-05 -388.99213 0 1522800 -388.99213 -388.99213 3.9024126e-08 6.5428614e-08 7.9008748e-08 -2.7364984e-08 -388.99213 0 1522835 -388.99213 -388.99213 -1.7303234e-09 -5.019105e-09 3.4610015e-09 -3.6328668e-09 -388.99213 0 Loop time of 1.26682 on 1 procs for 1153 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 = -388.99052863 -388.992130659 -388.992130659 Force two-norm initial, final = 0.42557 1.68926e-11 Force max component initial, final = 0.332412 6.08188e-12 Final line search alpha, max atom move = 1 6.08188e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0906 | 1.0906 | 1.0906 | 0.0 | 86.09 Neigh | 0.026878 | 0.026878 | 0.026878 | 0.0 | 2.12 Comm | 0.035023 | 0.035023 | 0.035023 | 0.0 | 2.76 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.10 Other | | 0.1128 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1522835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522835 -388.99492 -388.99492 99.25406 135.14189 1.4107575 161.20954 -388.99492 0 1522900 -388.99539 -388.99539 -0.16792983 3.0489523 -1.773212 -1.7795297 -388.99539 0 1523000 -388.99542 -388.99542 -1.628141 -1.8158782 -1.4623584 -1.6061864 -388.99542 0 1523100 -388.99542 -388.99542 -0.36219893 -0.50038572 -0.046505426 -0.53970564 -388.99542 0 1523200 -388.99542 -388.99542 -0.069229614 0.20022351 -0.55161903 0.14370668 -388.99542 0 1523300 -388.99542 -388.99542 0.00085678853 0.00016991254 0.0024683371 -6.7884006e-05 -388.99542 0 1523400 -388.99542 -388.99542 9.9534377e-07 3.6583785e-05 -3.770822e-05 4.1104662e-06 -388.99542 0 1523500 -388.99542 -388.99542 2.2088296e-08 5.2000783e-07 -6.7985271e-07 2.2610977e-07 -388.99542 0 1523600 -388.99542 -388.99542 7.5737277e-09 -1.4570097e-08 1.0739644e-08 2.6551637e-08 -388.99542 0 1523654 -388.99542 -388.99542 6.6434982e-09 6.0372919e-09 5.1840936e-09 8.7091092e-09 -388.99542 0 Loop time of 0.899088 on 1 procs for 819 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 = -388.99492367 -388.995418421 -388.995418421 Force two-norm initial, final = 0.258507 1.7492e-11 Force max component initial, final = 0.195377 1.0555e-11 Final line search alpha, max atom move = 1 1.0555e-11 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77056 | 0.77056 | 0.77056 | 0.0 | 85.70 Neigh | 0.023091 | 0.023091 | 0.023091 | 0.0 | 2.57 Comm | 0.025144 | 0.025144 | 0.025144 | 0.0 | 2.80 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.10 Other | | 0.07927 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523654 -388.99769 -388.99769 28.78065 52.618428 -12.605497 46.329019 -388.99769 0 1523700 -388.99772 -388.99772 -0.17316843 -0.22404441 0.0052730854 -0.30073397 -388.99772 0 1523800 -388.99772 -388.99772 0.29932891 0.42051016 -0.041648256 0.51912481 -388.99772 0 1523900 -388.99772 -388.99772 0.14154794 0.14061273 0.1150073 0.16902379 -388.99772 0 1524000 -388.99772 -388.99772 0.0020971239 -0.036588317 -0.021661246 0.064540935 -388.99772 0 1524100 -388.99772 -388.99772 0.0013458648 0.0013999408 0.0012387068 0.0013989468 -388.99772 0 1524200 -388.99772 -388.99772 3.2926645e-05 4.7363418e-05 2.929819e-05 2.2118329e-05 -388.99772 0 1524300 -388.99772 -388.99772 1.7422413e-08 8.6877302e-08 -1.1371059e-07 7.9100523e-08 -388.99772 0 1524347 -388.99772 -388.99772 -1.1295016e-08 -1.0156585e-08 -6.3025418e-09 -1.7425922e-08 -388.99772 0 Loop time of 0.720225 on 1 procs for 693 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 = -388.997690984 -388.997717953 -388.997717953 Force two-norm initial, final = 0.0867298 3.68209e-11 Force max component initial, final = 0.0637841 2.11238e-11 Final line search alpha, max atom move = 1 2.11238e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6301 | 0.6301 | 0.6301 | 0.0 | 87.49 Neigh | 0.0038199 | 0.0038199 | 0.0038199 | 0.0 | 0.53 Comm | 0.020824 | 0.020824 | 0.020824 | 0.0 | 2.89 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.10 Other | | 0.06462 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524347 -388.99815 -388.99815 -41.693156 -32.625545 -25.594423 -66.859499 -388.99815 0 1524400 -388.99828 -388.99828 -0.77769073 -2.8949884 1.6546371 -1.0927209 -388.99828 0 1524500 -388.99828 -388.99828 0.78007231 1.8461778 0.35398625 0.14005289 -388.99828 0 1524600 -388.99828 -388.99828 0.40574098 0.49361531 0.16173004 0.56187759 -388.99828 0 1524700 -388.99828 -388.99828 1.1259614 1.6460235 0.14627329 1.5855875 -388.99828 0 1524800 -388.99828 -388.99828 -0.0048428324 -0.0052447701 -0.004400609 -0.0048831181 -388.99828 0 1524900 -388.99828 -388.99828 -2.706158e-07 -7.1575437e-06 1.5040414e-06 4.8416549e-06 -388.99828 0 1525000 -388.99828 -388.99828 -5.6684956e-08 3.3503356e-07 -2.2691624e-07 -2.7817219e-07 -388.99828 0 1525100 -388.99828 -388.99828 2.8323253e-09 1.9553985e-09 -2.1029236e-09 8.6445009e-09 -388.99828 0 1525131 -388.99828 -388.99828 -1.3664628e-08 -4.4827881e-08 -2.3768404e-09 6.2108366e-09 -388.99828 0 Loop time of 0.824754 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998145139 -388.998284306 -388.998284306 Force two-norm initial, final = 0.0988474 5.63382e-11 Force max component initial, final = 0.0810515 5.43384e-11 Final line search alpha, max atom move = 1 5.43384e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71469 | 0.71469 | 0.71469 | 0.0 | 86.65 Neigh | 0.012381 | 0.012381 | 0.012381 | 0.0 | 1.50 Comm | 0.02288 | 0.02288 | 0.02288 | 0.0 | 2.77 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.10 Other | | 0.07379 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1525131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525131 -388.99727 -388.99727 -109.33366 -114.31 -38.089468 -175.60152 -388.99727 0 1525200 -388.99805 -388.99805 0.21695569 2.9022011 -2.4541921 0.20285812 -388.99805 0 1525300 -388.99807 -388.99807 0.26088315 0.59551721 -0.1169805 0.30411275 -388.99807 0 1525400 -388.99807 -388.99807 0.067219566 0.11054519 0.048383377 0.042730127 -388.99807 0 1525500 -388.99807 -388.99807 -0.0034105912 0.0025767278 -0.00183271 -0.010975792 -388.99807 0 1525600 -388.99807 -388.99807 5.8810409e-05 0.00080394963 -0.002566086 0.0019385676 -388.99807 0 1525640 -388.99807 -388.99807 0.00015666886 0.00013700603 0.00017605993 0.00015694063 -388.99807 0 Loop time of 0.58257 on 1 procs for 509 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 = -388.997273454 -388.998072734 -388.998072734 Force two-norm initial, final = 0.26477 3.31107e-07 Force max component initial, final = 0.212855 2.13346e-07 Final line search alpha, max atom move = 1 2.13346e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48368 | 0.48368 | 0.48368 | 0.0 | 83.03 Neigh | 0.029793 | 0.029793 | 0.029793 | 0.0 | 5.11 Comm | 0.017153 | 0.017153 | 0.017153 | 0.0 | 2.94 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.10 Other | | 0.05126 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1525640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525640 -388.99772 -388.99772 -172.87566 -187.4136 -50.439442 -280.77395 -388.99772 0 1525700 -388.99964 -388.99964 -25.313735 -51.239322 -9.9875511 -14.714332 -388.99964 0 1525800 -388.99974 -388.99974 -0.10294229 0.27161 -0.053713509 -0.52672336 -388.99974 0 1525900 -388.99974 -388.99974 0.10397932 0.034165933 0.98449464 -0.70672262 -388.99974 0 1526000 -388.99974 -388.99974 -0.7163706 -0.57660444 -0.7979387 -0.77456865 -388.99974 0 1526100 -388.99974 -388.99974 0.31201674 0.38700742 0.21375692 0.33528588 -388.99974 0 1526200 -388.99974 -388.99974 2.0339298e-05 0.0001956216 -9.6625463e-05 -3.7978246e-05 -388.99974 0 1526300 -388.99974 -388.99974 3.5088971e-06 -1.1190941e-06 4.0906754e-06 7.5551101e-06 -388.99974 0 1526400 -388.99974 -388.99974 -3.3871468e-09 3.2014853e-08 -4.3321793e-08 1.1454995e-09 -388.99974 0 1526435 -388.99974 -388.99974 2.3900556e-08 3.3265387e-08 -1.4006912e-09 3.9836972e-08 -388.99974 0 Loop time of 0.854458 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997721748 -388.999741941 -388.999741941 Force two-norm initial, final = 0.423648 7.23831e-11 Force max component initial, final = 0.340255 4.82756e-11 Final line search alpha, max atom move = 1 4.82756e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72941 | 0.72941 | 0.72941 | 0.0 | 85.36 Neigh | 0.023977 | 0.023977 | 0.023977 | 0.0 | 2.81 Comm | 0.024439 | 0.024439 | 0.024439 | 0.0 | 2.86 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.10 Other | | 0.07563 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526435 -389.00367 -389.00367 -231.46055 -248.17844 -63.763077 -382.44013 -389.00367 0 1526500 -389.00728 -389.00728 -52.09888 31.514003 -105.55194 -82.258708 -389.00728 0 1526600 -389.00746 -389.00746 -3.5546159 -3.7117924 -3.119858 -3.8321974 -389.00746 0 1526700 -389.00747 -389.00747 -0.8664212 -1.4441631 -0.47528283 -0.67981767 -389.00747 0 1526800 -389.00747 -389.00747 -0.17475901 -0.56949898 -0.071166655 0.11638861 -389.00747 0 1526900 -389.00747 -389.00747 0.15247515 0.13975648 0.14531774 0.17235122 -389.00747 0 1527000 -389.00747 -389.00747 0.0013475508 -0.0089142978 0.0085008369 0.0044561132 -389.00747 0 1527100 -389.00747 -389.00747 -0.00027167846 -0.00036664146 -0.00085717949 0.00040878557 -389.00747 0 1527200 -389.00747 -389.00747 -3.5116066e-07 -3.7491453e-07 -3.2595314e-07 -3.526143e-07 -389.00747 0 1527253 -389.00747 -389.00747 1.7503381e-09 -1.9991267e-09 3.669429e-09 3.5807119e-09 -389.00747 0 Loop time of 0.883254 on 1 procs for 818 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 = -389.003672419 -389.007466626 -389.007466626 Force two-norm initial, final = 0.571284 1.03663e-11 Force max component initial, final = 0.463271 4.44184e-12 Final line search alpha, max atom move = 1 4.44184e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73374 | 0.73374 | 0.73374 | 0.0 | 83.07 Neigh | 0.045415 | 0.045415 | 0.045415 | 0.0 | 5.14 Comm | 0.02639 | 0.02639 | 0.02639 | 0.0 | 2.99 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.09 Other | | 0.07672 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 94 Dangerous builds = 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 : 1527253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527253 -389.02037 -389.02037 -282.29972 -291.28097 -78.56617 -477.05204 -389.02037 0 1527300 -389.02593 -389.02593 61.359539 26.413598 104.02685 53.638174 -389.02593 0 1527400 -389.02628 -389.02628 0.66132225 0.57757363 0.76864663 0.63774649 -389.02628 0 1527500 -389.02628 -389.02628 0.47454215 0.4281916 0.71211313 0.28332172 -389.02628 0 1527600 -389.02628 -389.02628 0.11516531 0.1597849 0.49432248 -0.30861146 -389.02628 0 1527700 -389.02628 -389.02628 0.084588641 -0.0023199941 0.16473794 0.091347973 -389.02628 0 1527800 -389.02628 -389.02628 0.018876047 0.016622788 0.021882967 0.018122385 -389.02628 0 1527900 -389.02628 -389.02628 0.00075571119 0.0005557846 0.0009321693 0.00077917966 -389.02628 0 1528000 -389.02628 -389.02628 -2.2801723e-07 -7.6431022e-06 -1.5186619e-05 2.2145669e-05 -389.02628 0 1528100 -389.02628 -389.02628 1.579811e-07 1.1752162e-07 8.1173675e-08 2.7524801e-07 -389.02628 0 1528142 -389.02628 -389.02628 -3.2110909e-10 4.3827043e-09 1.5311326e-09 -6.8771642e-09 -389.02628 0 Loop time of 1.0135 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020370299 -389.026278664 -389.026278664 Force two-norm initial, final = 0.700734 1.35069e-11 Force max component initial, final = 0.577553 8.32597e-12 Final line search alpha, max atom move = 1 8.32597e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85121 | 0.85121 | 0.85121 | 0.0 | 83.99 Neigh | 0.041874 | 0.041874 | 0.041874 | 0.0 | 4.13 Comm | 0.029514 | 0.029514 | 0.029514 | 0.0 | 2.91 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.10 Other | | 0.08972 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 87 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 : 1528142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528142 -389.0528 -389.0528 -319.59389 -309.99544 -93.637073 -555.14915 -389.0528 0 1528200 -389.06014 -389.06014 -110.85409 -74.34454 -71.838402 -186.37932 -389.06014 0 1528300 -389.06054 -389.06054 5.8403573 5.5079878 3.95685 8.056234 -389.06054 0 1528400 -389.06054 -389.06054 -0.09787193 0.44727614 0.56312338 -1.3040153 -389.06054 0 1528500 -389.06054 -389.06054 -0.6893049 -0.80401279 -0.72199881 -0.54190309 -389.06054 0 1528600 -389.06054 -389.06054 0.043259691 0.090093522 0.021342216 0.018343335 -389.06054 0 1528700 -389.06054 -389.06054 0.012240071 -0.050764271 0.044269394 0.043215091 -389.06054 0 1528800 -389.06054 -389.06054 -0.030624216 -0.007388255 -0.034632865 -0.049851529 -389.06054 0 1528900 -389.06054 -389.06054 0.00095023964 0.0068994863 0.028495523 -0.03254429 -389.06054 0 1529000 -389.06054 -389.06054 5.8647349e-06 -4.2816214e-05 7.7463374e-05 -1.7052955e-05 -389.06054 0 1529100 -389.06054 -389.06054 4.5876382e-07 4.7525286e-07 5.4015962e-07 3.6087898e-07 -389.06054 0 1529169 -389.06054 -389.06054 2.2931126e-09 4.5818917e-09 3.7643763e-09 -1.4669301e-09 -389.06054 0 Loop time of 1.16377 on 1 procs for 1027 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052799988 -389.060543275 -389.060543275 Force two-norm initial, final = 0.798378 1.35715e-11 Force max component initial, final = 0.671626 5.53958e-12 Final line search alpha, max atom move = 1 5.53958e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96657 | 0.96657 | 0.96657 | 0.0 | 83.06 Neigh | 0.059897 | 0.059897 | 0.059897 | 0.0 | 5.15 Comm | 0.034519 | 0.034519 | 0.034519 | 0.0 | 2.97 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.09 Other | | 0.1015 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529169 -389.10322 -389.10322 -334.99329 -299.25906 -104.74421 -600.97661 -389.10322 0 1529200 -389.11058 -389.11058 15.945481 16.392488 17.304057 14.139897 -389.11058 0 1529300 -389.11167 -389.11167 -1.7243552 5.9311466 -4.0056626 -7.0985495 -389.11167 0 1529400 -389.11168 -389.11168 0.32933129 0.14669771 0.64692573 0.19437043 -389.11168 0 1529500 -389.11169 -389.11169 -0.60132797 -0.56254075 -0.39466018 -0.84678299 -389.11169 0 1529600 -389.11169 -389.11169 0.039133332 0.042396059 0.0063008311 0.068703107 -389.11169 0 1529700 -389.11169 -389.11169 0.013988112 0.013626381 0.014826438 0.013511518 -389.11169 0 1529800 -389.11169 -389.11169 0.00073206289 0.0015187907 0.0027765732 -0.0020991752 -389.11169 0 1529900 -389.11169 -389.11169 1.3936485e-05 -7.0225353e-06 2.9218252e-05 1.9613739e-05 -389.11169 0 1530000 -389.11169 -389.11169 1.4149803e-08 -1.0490837e-07 1.0047521e-07 4.6882573e-08 -389.11169 0 1530036 -389.11169 -389.11169 3.6223581e-09 1.2352465e-08 -2.7901476e-09 1.3047565e-09 -389.11169 0 Loop time of 0.946633 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 = -389.103224325 -389.111685859 -389.111685859 Force two-norm initial, final = 0.844753 1.75001e-11 Force max component initial, final = 0.726484 1.49213e-11 Final line search alpha, max atom move = 1 1.49213e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79441 | 0.79441 | 0.79441 | 0.0 | 83.92 Neigh | 0.040035 | 0.040035 | 0.040035 | 0.0 | 4.23 Comm | 0.027743 | 0.027743 | 0.027743 | 0.0 | 2.93 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.10 Other | | 0.08337 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 81 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530036 -389.169 -389.169 -326.33196 -263.00397 -109.15776 -606.83416 -389.169 0 1530100 -389.17624 -389.17624 -6.0238146 -4.5834436 -7.9259663 -5.5620339 -389.17624 0 1530200 -389.1768 -389.1768 -0.22086307 -0.25642077 1.6222048 -2.0283732 -389.1768 0 1530300 -389.17681 -389.17681 -0.088138228 -0.14215459 -0.079894683 -0.042365406 -389.17681 0 1530400 -389.17681 -389.17681 0.0041396328 0.00059935693 0.0019652195 0.0098543221 -389.17681 0 1530445 -389.17681 -389.17681 2.5230541e-05 -4.7104059e-05 5.2537493e-05 7.0258189e-05 -389.17681 0 Loop time of 0.458721 on 1 procs for 409 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 = -389.168999978 -389.176807836 -389.176807836 Force two-norm initial, final = 0.833828 7.51375e-07 Force max component initial, final = 0.732971 1.75144e-07 Final line search alpha, max atom move = 1 1.75144e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36337 | 0.36337 | 0.36337 | 0.0 | 79.21 Neigh | 0.0426 | 0.0426 | 0.0426 | 0.0 | 9.29 Comm | 0.014519 | 0.014519 | 0.014519 | 0.0 | 3.17 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.09 Other | | 0.0377 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1530445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530445 -389.2431 -389.2431 -296.97537 -211.29775 -105.49637 -574.132 -389.2431 0 1530500 -389.24895 -389.24895 5.0605734 -8.2464526 17.291539 6.136634 -389.24895 0 1530600 -389.2493 -389.2493 0.054672133 1.3629031 0.83019389 -2.0290806 -389.2493 0 1530700 -389.24931 -389.24931 -0.7273373 0.21326555 -0.36571487 -2.0295626 -389.24931 0 1530800 -389.24931 -389.24931 -0.33323923 -0.12810596 -0.25268997 -0.61892177 -389.24931 0 1530900 -389.24931 -389.24931 0.045930993 0.091794054 0.050209987 -0.0042110612 -389.24931 0 1531000 -389.24931 -389.24931 0.035125817 0.041979252 0.023840918 0.039557282 -389.24931 0 1531100 -389.24931 -389.24931 -0.016901518 -0.057811768 0.03698389 -0.029876676 -389.24931 0 1531165 -389.24931 -389.24931 0.0068965038 -0.035522401 0.039551218 0.016660695 -389.24931 0 Loop time of 0.810639 on 1 procs for 720 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 = -389.243095663 -389.249314921 -389.249314921 Force two-norm initial, final = 0.772142 7.14947e-05 Force max component initial, final = 0.692961 4.77039e-05 Final line search alpha, max atom move = 1 4.77039e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65259 | 0.65259 | 0.65259 | 0.0 | 80.50 Neigh | 0.063868 | 0.063868 | 0.063868 | 0.0 | 7.88 Comm | 0.025152 | 0.025152 | 0.025152 | 0.0 | 3.10 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.10 Other | | 0.06806 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531165 -389.31653 -389.31653 -253.66253 -156.06711 -94.017288 -510.90319 -389.31653 0 1531200 -389.32041 -389.32041 -68.153241 -68.514889 -55.121755 -80.823079 -389.32041 0 1531300 -389.32086 -389.32086 -3.7603087 0.077866965 -12.185468 0.82667453 -389.32086 0 1531400 -389.32088 -389.32088 -0.32934757 -0.11080611 -0.36973595 -0.50750065 -389.32088 0 1531500 -389.32088 -389.32088 -1.1755218 -2.1333952 0.10717684 -1.500347 -389.32088 0 1531600 -389.32088 -389.32088 -0.00028531052 -0.00043181419 -0.00035477307 -6.9344295e-05 -389.32088 0 1531700 -389.32088 -389.32088 3.3327151e-06 -2.0361243e-05 -3.8539788e-05 6.8899177e-05 -389.32088 0 1531800 -389.32088 -389.32088 5.0493106e-08 7.0960952e-08 3.2792052e-08 4.7726315e-08 -389.32088 0 1531881 -389.32088 -389.32088 -4.1391256e-09 -4.2230617e-09 -6.5604254e-09 -1.6338898e-09 -389.32088 0 Loop time of 0.796178 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316534866 -389.320877241 -389.320877241 Force two-norm initial, final = 0.673807 1.5391e-11 Force max component initial, final = 0.616265 7.90907e-12 Final line search alpha, max atom move = 1 7.90907e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6567 | 0.6567 | 0.6567 | 0.0 | 82.48 Neigh | 0.04577 | 0.04577 | 0.04577 | 0.0 | 5.75 Comm | 0.023939 | 0.023939 | 0.023939 | 0.0 | 3.01 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.09 Other | | 0.06889 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1531881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531881 -389.3808 -389.3808 -204.35369 -108.6708 -76.729606 -427.66066 -389.3808 0 1531900 -389.3829 -389.3829 -29.880738 -26.559739 -20.866656 -42.215817 -389.3829 0 1532000 -389.38344 -389.38344 0.7666572 4.3707075 1.5027041 -3.5734401 -389.38344 0 1532100 -389.38345 -389.38345 0.42256089 0.89529512 0.050039481 0.32234808 -389.38345 0 1532200 -389.38345 -389.38345 0.55436187 0.88718029 0.21441857 0.56148674 -389.38345 0 1532300 -389.38345 -389.38345 -0.028932665 -0.019475545 -0.037276703 -0.030045748 -389.38345 0 1532400 -389.38345 -389.38345 -0.0034804805 -0.00014759466 -0.018642888 0.008349041 -389.38345 0 1532500 -389.38345 -389.38345 -0.00026561607 -0.0010765514 0.00074844937 -0.00046874621 -389.38345 0 1532600 -389.38345 -389.38345 -4.1829803e-08 -6.4946016e-05 4.2285359e-05 2.2535168e-05 -389.38345 0 1532614 -389.38345 -389.38345 -2.5202802e-06 -4.1618766e-06 -5.6793363e-06 2.2803723e-06 -389.38345 0 Loop time of 0.78657 on 1 procs for 733 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 = -389.380796424 -389.383446843 -389.383446843 Force two-norm initial, final = 0.55476 2.13776e-08 Force max component initial, final = 0.515604 6.84443e-09 Final line search alpha, max atom move = 1 6.84443e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65983 | 0.65983 | 0.65983 | 0.0 | 83.89 Neigh | 0.033809 | 0.033809 | 0.033809 | 0.0 | 4.30 Comm | 0.023133 | 0.023133 | 0.023133 | 0.0 | 2.94 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.10 Other | | 0.06887 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1532614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532614 -389.42929 -389.42929 -154.95126 -75.968155 -56.018554 -332.86707 -389.42929 0 1532700 -389.43061 -389.43061 4.2914351 4.9129794 3.8258292 4.1354967 -389.43061 0 1532800 -389.43065 -389.43065 0.60071115 0.51063012 0.74639544 0.54510788 -389.43065 0 1532900 -389.43065 -389.43065 -0.042242774 -0.16979832 0.07291529 -0.02984529 -389.43065 0 1533000 -389.43065 -389.43065 -0.022573256 -0.11479864 0.090581534 -0.04350266 -389.43065 0 1533100 -389.43065 -389.43065 0.0058429745 0.015624718 0.058744648 -0.056840443 -389.43065 0 1533200 -389.43065 -389.43065 0.0020458288 0.014430476 -0.0040888955 -0.0042040941 -389.43065 0 1533300 -389.43065 -389.43065 0.0012517703 0.0031211443 0.00063079818 3.3683024e-06 -389.43065 0 1533373 -389.43065 -389.43065 -1.8887647e-05 0.0012836861 -0.00070664988 -0.00063369919 -389.43065 0 Loop time of 0.850205 on 1 procs for 759 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429293861 -389.430652735 -389.430652735 Force two-norm initial, final = 0.426403 2.25735e-06 Force max component initial, final = 0.40117 1.54653e-06 Final line search alpha, max atom move = 1 1.54653e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71244 | 0.71244 | 0.71244 | 0.0 | 83.80 Neigh | 0.033541 | 0.033541 | 0.033541 | 0.0 | 3.95 Comm | 0.027083 | 0.027083 | 0.027083 | 0.0 | 3.19 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.10 Other | | 0.07617 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1533373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533373 -389.45788 -389.45788 -105.0623 -53.062155 -34.361374 -227.76337 -389.45788 0 1533400 -389.45828 -389.45828 -37.303114 -48.535066 -33.986018 -29.388258 -389.45828 0 1533500 -389.45838 -389.45838 -1.1735186 4.2680552 -3.3265727 -4.4620382 -389.45838 0 1533600 -389.45838 -389.45838 -0.72913832 0.36049341 -1.5030308 -1.0448776 -389.45838 0 1533700 -389.45838 -389.45838 -0.39690731 -0.072283712 -0.49023215 -0.62820608 -389.45838 0 1533800 -389.45838 -389.45838 -0.017032848 -0.077265883 0.081243619 -0.055076281 -389.45838 0 1533900 -389.45838 -389.45838 0.00015955867 0.0012102264 -0.0017554887 0.0010239383 -389.45838 0 1534000 -389.45838 -389.45838 0.00033134251 -0.00033893557 0.0022539366 -0.00092097347 -389.45838 0 1534100 -389.45838 -389.45838 1.131158e-08 -7.9842791e-08 7.346597e-07 -6.2088217e-07 -389.45838 0 1534200 -389.45838 -389.45838 -2.0520698e-08 -2.4913742e-08 -1.6046893e-08 -2.060146e-08 -389.45838 0 1534267 -389.45838 -389.45838 1.60151e-09 2.6480422e-09 1.2013493e-09 9.5513841e-10 -389.45838 0 Loop time of 0.947388 on 1 procs for 894 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 = -389.45787832 -389.458381916 -389.458381916 Force two-norm initial, final = 0.289111 8.61423e-12 Force max component initial, final = 0.274428 3.18984e-12 Final line search alpha, max atom move = 1 3.18984e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80443 | 0.80443 | 0.80443 | 0.0 | 84.91 Neigh | 0.030535 | 0.030535 | 0.030535 | 0.0 | 3.22 Comm | 0.027523 | 0.027523 | 0.027523 | 0.0 | 2.91 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.10 Other | | 0.08376 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534267 -389.4648 -389.4648 -54.555214 -31.409099 -14.316677 -117.93987 -389.4648 0 1534300 -389.46487 -389.46487 0.038153416 -3.4098362 2.7063225 0.8179739 -389.46487 0 1534400 -389.46488 -389.46488 0.030649846 0.21520628 -0.0040771079 -0.11917963 -389.46488 0 1534500 -389.46488 -389.46488 -0.00042760201 0.0083455385 -0.005291339 -0.0043370055 -389.46488 0 1534600 -389.46488 -389.46488 0.0025822382 -0.0002519968 0.00095121043 0.0070475011 -389.46488 0 1534700 -389.46488 -389.46488 -1.0745282e-08 2.1898497e-06 -1.7004499e-06 -5.2163561e-07 -389.46488 0 1534800 -389.46488 -389.46488 2.1146774e-08 1.2420583e-08 2.8054381e-08 2.2965358e-08 -389.46488 0 1534811 -389.46488 -389.46488 1.5389778e-09 3.2450499e-09 -3.1588322e-09 4.5307158e-09 -389.46488 0 Loop time of 0.57982 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 = -389.464797194 -389.464882148 -389.464882148 Force two-norm initial, final = 0.148737 1.16142e-11 Force max component initial, final = 0.14208 5.45835e-12 Final line search alpha, max atom move = 1 5.45835e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49719 | 0.49719 | 0.49719 | 0.0 | 85.75 Neigh | 0.013266 | 0.013266 | 0.013266 | 0.0 | 2.29 Comm | 0.016546 | 0.016546 | 0.016546 | 0.0 | 2.85 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.10 Other | | 0.05212 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1534811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534811 -389.45082 -389.45082 -4.6796898 -7.1958576 2.2707058 -9.1139178 -389.45082 0 1534900 -389.45088 -389.45088 0.0031068872 -0.0057611624 -0.0057062344 0.020788059 -389.45088 0 1535000 -389.45088 -389.45088 -4.1564769e-06 0.00015945668 -0.00017149384 -4.3227336e-07 -389.45088 0 1535080 -389.45088 -389.45088 2.221475e-07 -1.3459479e-08 9.0642625e-07 -2.2652426e-07 -389.45088 0 Loop time of 0.285974 on 1 procs for 269 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 = -389.450822338 -389.450877711 -389.450877711 Force two-norm initial, final = 0.0326509 3.13136e-09 Force max component initial, final = 0.0109785 1.09185e-09 Final line search alpha, max atom move = 1 1.09185e-09 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24869 | 0.24869 | 0.24869 | 0.0 | 86.96 Neigh | 0.0028877 | 0.0028877 | 0.0028877 | 0.0 | 1.01 Comm | 0.0080705 | 0.0080705 | 0.0080705 | 0.0 | 2.82 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.11 Other | | 0.02599 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1535080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535080 -389.41891 -389.41891 45.783393 25.534694 15.385268 96.430218 -389.41891 0 1535100 -389.41922 -389.41922 -0.34483693 -7.3363338 6.1773786 0.12444438 -389.41922 0 1535200 -389.41925 -389.41925 -0.61233631 3.0940607 2.6429848 -7.5740544 -389.41925 0 1535300 -389.41925 -389.41925 0.022987906 0.0028872367 0.039153841 0.026922641 -389.41925 0 1535400 -389.41925 -389.41925 0.045232815 0.077630067 -0.062693644 0.12076202 -389.41925 0 1535500 -389.41925 -389.41925 -0.0045286527 -0.0056409625 -0.0046863248 -0.0032586709 -389.41925 0 1535600 -389.41925 -389.41925 4.7015545e-06 5.3967263e-06 -0.00012306193 0.00013176987 -389.41925 0 1535700 -389.41925 -389.41925 6.6985029e-07 2.7967281e-07 6.1391396e-07 1.1159641e-06 -389.41925 0 1535800 -389.41925 -389.41925 -1.3589862e-08 2.6557983e-07 2.13056e-08 -3.2765502e-07 -389.41925 0 1535809 -389.41925 -389.41925 2.4573281e-09 1.5760949e-08 1.9667291e-09 -1.0355694e-08 -389.41925 0 Loop time of 0.788497 on 1 procs for 729 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 = -389.418911751 -389.419253731 -389.419253731 Force two-norm initial, final = 0.135816 3.48051e-11 Force max component initial, final = 0.116158 1.89873e-11 Final line search alpha, max atom move = 1 1.89873e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68285 | 0.68285 | 0.68285 | 0.0 | 86.60 Neigh | 0.01176 | 0.01176 | 0.01176 | 0.0 | 1.49 Comm | 0.022083 | 0.022083 | 0.022083 | 0.0 | 2.80 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.10 Other | | 0.0709 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1535809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535809 -389.37367 -389.37367 93.424014 63.497644 24.487287 192.28711 -389.37367 0 1535900 -389.37451 -389.37451 -0.589612 -0.43892029 -0.73147943 -0.59843626 -389.37451 0 1536000 -389.37452 -389.37452 -1.1964323 -1.4566742 -1.2569604 -0.87566225 -389.37452 0 1536100 -389.37452 -389.37452 -1.0249626 -1.4338607 -0.86421525 -0.77681173 -389.37452 0 1536200 -389.37452 -389.37452 -0.71232209 -0.6930347 -0.72392572 -0.72000587 -389.37452 0 1536300 -389.37452 -389.37452 -0.021415134 -0.0089163445 -0.033653142 -0.021675916 -389.37452 0 1536400 -389.37452 -389.37452 -5.0005406e-05 -8.4598513e-05 -7.6464381e-05 1.1046678e-05 -389.37452 0 1536500 -389.37452 -389.37452 -8.4765233e-06 1.8924608e-05 1.8061374e-05 -6.2415552e-05 -389.37452 0 1536600 -389.37452 -389.37452 -2.1724661e-08 -2.309964e-08 -2.2859186e-08 -1.9215158e-08 -389.37452 0 1536700 -389.37452 -389.37452 -4.2199328e-09 -1.0712681e-08 3.0430707e-09 -4.9901877e-09 -389.37452 0 1536712 -389.37452 -389.37452 -3.0615147e-09 7.3750269e-10 -9.0659074e-09 -8.5613933e-10 -389.37452 0 Loop time of 0.960834 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373670049 -389.374520423 -389.374520423 Force two-norm initial, final = 0.26056 1.3702e-11 Force max component initial, final = 0.231645 1.09241e-11 Final line search alpha, max atom move = 1 1.09241e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82709 | 0.82709 | 0.82709 | 0.0 | 86.08 Neigh | 0.020732 | 0.020732 | 0.020732 | 0.0 | 2.16 Comm | 0.026894 | 0.026894 | 0.026894 | 0.0 | 2.80 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.10 Other | | 0.08495 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1536712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536712 -389.3208 -389.3208 135.04977 101.88209 29.605445 273.66178 -389.3208 0 1536800 -389.32222 -389.32222 -2.1076157 -1.8443921 -1.7890741 -2.6893808 -389.32222 0 1536900 -389.32225 -389.32225 0.027250059 -0.27719249 0.16490164 0.19404102 -389.32225 0 1537000 -389.32225 -389.32225 -0.28832956 -0.2980355 -0.39892109 -0.16803209 -389.32225 0 1537100 -389.32225 -389.32225 2.657387e-05 -3.9005975e-05 -1.7663864e-05 0.00013639145 -389.32225 0 1537200 -389.32225 -389.32225 -4.347012e-07 -4.3657503e-07 -4.3071995e-07 -4.3680862e-07 -389.32225 0 1537274 -389.32225 -389.32225 -5.6431988e-09 -6.9724833e-09 2.3055004e-08 -3.3012117e-08 -389.32225 0 Loop time of 0.659407 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 = -389.320795518 -389.322254483 -389.322254483 Force two-norm initial, final = 0.369081 5.01366e-11 Force max component initial, final = 0.329731 3.97719e-11 Final line search alpha, max atom move = 1 3.97719e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5448 | 0.5448 | 0.5448 | 0.0 | 82.62 Neigh | 0.036822 | 0.036822 | 0.036822 | 0.0 | 5.58 Comm | 0.019521 | 0.019521 | 0.019521 | 0.0 | 2.96 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.10 Other | | 0.05753 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537274 -389.37174 -389.37174 -162.19557 -63.195713 -97.135893 -326.25511 -389.37174 0 1537300 -389.37309 -389.37309 -9.574109 -10.784133 -10.794584 -7.1436105 -389.37309 0 1537400 -389.37335 -389.37335 -1.4393249 1.9282576 -3.4429708 -2.8032614 -389.37335 0 1537500 -389.37336 -389.37336 -0.27219008 -0.13549834 -0.4650958 -0.21597611 -389.37336 0 1537600 -389.37336 -389.37336 -0.38072244 -0.67104562 -0.23747821 -0.23364348 -389.37336 0 1537700 -389.37336 -389.37336 0.10283718 0.11036413 0.12264607 0.075501325 -389.37336 0 1537800 -389.37336 -389.37336 0.013600464 -0.0054160516 0.047784171 -0.001566727 -389.37336 0 1537900 -389.37336 -389.37336 0.00056195299 0.00013851376 0.00098900075 0.00055834445 -389.37336 0 1538000 -389.37336 -389.37336 -1.1869567e-05 -6.9269796e-05 5.5487158e-05 -2.1826063e-05 -389.37336 0 1538100 -389.37336 -389.37336 6.2744458e-09 -1.1239804e-07 1.1712594e-08 1.1950878e-07 -389.37336 0 1538200 -389.37336 -389.37336 -8.050088e-10 3.8948869e-09 -1.9757728e-09 -4.3341405e-09 -389.37336 0 1538243 -389.37336 -389.37336 1.4921685e-09 4.2224627e-09 4.5670712e-10 -2.0266443e-10 -389.37336 0 Loop time of 1.06901 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371741416 -389.373359017 -389.373359017 Force two-norm initial, final = 0.429707 5.42812e-12 Force max component initial, final = 0.393197 5.08705e-12 Final line search alpha, max atom move = 1 5.08705e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89723 | 0.89723 | 0.89723 | 0.0 | 83.93 Neigh | 0.046069 | 0.046069 | 0.046069 | 0.0 | 4.31 Comm | 0.031362 | 0.031362 | 0.031362 | 0.0 | 2.93 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.10 Other | | 0.09311 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 90 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 : 1538243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538243 -389.31983 -389.31983 154.948 118.23851 31.843497 314.76199 -389.31983 0 1538300 -389.32137 -389.32137 -7.0347046 6.4686092 -0.22455335 -27.34817 -389.32137 0 1538400 -389.32142 -389.32142 0.84320088 0.52210186 1.5664983 0.44100254 -389.32142 0 1538500 -389.32142 -389.32142 0.60206103 0.63958202 1.2580191 -0.091417996 -389.32142 0 1538600 -389.32142 -389.32142 0.72872656 0.24724043 2.173367 -0.23442776 -389.32142 0 1538700 -389.32142 -389.32142 0.33693935 0.10588797 0.52771196 0.37721811 -389.32142 0 1538800 -389.32142 -389.32142 0.051908527 0.0478035 0.054410772 0.053511309 -389.32142 0 1538886 -389.32142 -389.32142 0.017896215 -0.017388289 0.030263089 0.040813846 -389.32142 0 Loop time of 0.716822 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319833668 -389.321423837 -389.321423837 Force two-norm initial, final = 0.420018 6.75156e-05 Force max component initial, final = 0.379239 4.91686e-05 Final line search alpha, max atom move = 1 4.91686e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60564 | 0.60564 | 0.60564 | 0.0 | 84.49 Neigh | 0.026246 | 0.026246 | 0.026246 | 0.0 | 3.66 Comm | 0.020661 | 0.020661 | 0.020661 | 0.0 | 2.88 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.10 Other | | 0.06347 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538886 -389.26952 -389.26952 177.39611 142.85006 31.456128 357.88214 -389.26952 0 1538900 -389.27086 -389.27086 -29.948543 -19.457017 12.625545 -83.014159 -389.27086 0 1539000 -389.27146 -389.27146 -3.9335178 -9.9736568 2.5537476 -4.3806442 -389.27146 0 1539100 -389.27146 -389.27146 0.0097574095 -1.2607063 0.4966337 0.79334484 -389.27146 0 1539200 -389.27146 -389.27146 0.020570328 0.024374999 0.018114171 0.019221813 -389.27146 0 1539300 -389.27146 -389.27146 -0.00046918872 -0.00053013132 -0.00044471573 -0.00043271911 -389.27146 0 1539400 -389.27146 -389.27146 -3.2091569e-07 -3.3665909e-06 3.739491e-06 -1.3356472e-06 -389.27146 0 1539500 -389.27146 -389.27146 -7.7633005e-10 -9.6922875e-10 -8.6042623e-10 -4.9933515e-10 -389.27146 0 Loop time of 0.676286 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.269519462 -389.271458731 -389.271458731 Force two-norm initial, final = 0.478117 3.55742e-12 Force max component initial, final = 0.431312 1.16838e-12 Final line search alpha, max atom move = 1 1.16838e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56675 | 0.56675 | 0.56675 | 0.0 | 83.80 Neigh | 0.028907 | 0.028907 | 0.028907 | 0.0 | 4.27 Comm | 0.020182 | 0.020182 | 0.020182 | 0.0 | 2.98 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.10 Other | | 0.05966 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539500 -389.22596 -389.22596 186.51887 155.49479 29.428131 374.63369 -389.22596 0 1539600 -389.22796 -389.22796 -0.91678438 -1.4597662 -0.91515882 -0.37542812 -389.22796 0 1539700 -389.22797 -389.22797 -1.5835489 -1.0535502 -3.319594 -0.37750271 -389.22797 0 1539800 -389.22797 -389.22797 -1.6647963 -0.73026927 -1.2564042 -3.0077153 -389.22797 0 1539900 -389.22797 -389.22797 -0.2044592 -0.37078326 -0.2262491 -0.01634523 -389.22797 0 1540000 -389.22797 -389.22797 0.0046711362 0.0049062247 0.0043374074 0.0047697766 -389.22797 0 1540100 -389.22797 -389.22797 -5.2155538e-06 -9.3987313e-05 4.0678895e-05 3.7661757e-05 -389.22797 0 1540200 -389.22797 -389.22797 1.3365258e-08 2.9571772e-07 -2.2240886e-07 -3.3213082e-08 -389.22797 0 1540300 -389.22797 -389.22797 7.9984285e-11 -1.538437e-10 -4.8770462e-10 8.8150117e-10 -389.22797 0 1540302 -389.22797 -389.22797 -6.9258368e-09 -5.1987607e-09 -2.2388346e-09 -1.3339915e-08 -389.22797 0 Loop time of 0.888991 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.225956912 -389.227968537 -389.227968537 Force two-norm initial, final = 0.500668 1.7661e-11 Force max component initial, final = 0.451651 1.60803e-11 Final line search alpha, max atom move = 1 1.60803e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75567 | 0.75567 | 0.75567 | 0.0 | 85.00 Neigh | 0.028414 | 0.028414 | 0.028414 | 0.0 | 3.20 Comm | 0.025228 | 0.025228 | 0.025228 | 0.0 | 2.84 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.10 Other | | 0.07865 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1540302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540302 -389.19216 -389.19216 180.30736 151.74698 26.839693 362.33541 -389.19216 0 1540400 -389.19385 -389.19385 18.2221 -42.666925 -25.20198 122.5352 -389.19385 0 1540500 -389.19391 -389.19391 0.22297263 0.64905727 -0.11185503 0.13171566 -389.19391 0 1540600 -389.19391 -389.19391 0.39229262 0.0026005115 0.78045499 0.39382236 -389.19391 0 1540700 -389.19391 -389.19391 0.2292381 0.21492742 -0.11785585 0.59064274 -389.19391 0 1540800 -389.19391 -389.19391 0.00094171908 0.015068549 0.0067556975 -0.018999089 -389.19391 0 1540900 -389.19391 -389.19391 -0.00061150483 -0.00042526463 -0.00084248527 -0.00056676459 -389.19391 0 1541000 -389.19391 -389.19391 5.5616786e-06 5.7850014e-06 5.4830801e-06 5.4169544e-06 -389.19391 0 1541100 -389.19391 -389.19391 -7.6062655e-09 -4.4492909e-09 -8.2889037e-08 6.4519532e-08 -389.19391 0 1541176 -389.19391 -389.19391 1.3629929e-10 2.280599e-09 4.855097e-09 -6.7267981e-09 -389.19391 0 Loop time of 0.928672 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.192162003 -389.193908312 -389.193908312 Force two-norm initial, final = 0.482795 1.42919e-11 Force max component initial, final = 0.436985 8.11172e-12 Final line search alpha, max atom move = 1 8.11172e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77803 | 0.77803 | 0.77803 | 0.0 | 83.78 Neigh | 0.043674 | 0.043674 | 0.043674 | 0.0 | 4.70 Comm | 0.027235 | 0.027235 | 0.027235 | 0.0 | 2.93 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.10 Other | | 0.07864 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541176 -389.16932 -389.16932 157.59753 128.20126 24.093558 320.49778 -389.16932 0 1541200 -389.17021 -389.17021 -3.9254424 -21.001482 8.3395828 0.88557221 -389.17021 0 1541300 -389.17053 -389.17053 0.38522974 0.55266896 0.046823715 0.55619656 -389.17053 0 1541400 -389.17053 -389.17053 -0.13205083 0.19251212 -0.34315658 -0.24550803 -389.17053 0 1541500 -389.17053 -389.17053 -0.048357256 -0.0036316849 -0.10993437 -0.031505708 -389.17053 0 1541600 -389.17053 -389.17053 -0.0049533405 -0.012668313 0.0050867566 -0.0072784649 -389.17053 0 1541700 -389.17053 -389.17053 -0.00059056589 -0.0032015074 0.0012664661 0.00016334363 -389.17053 0 1541703 -389.17053 -389.17053 0.00075925628 0.00075064057 0.0012511281 0.00027600013 -389.17053 0 Loop time of 0.612562 on 1 procs for 527 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.169319142 -389.170528797 -389.170528797 Force two-norm initial, final = 0.422637 1.92927e-06 Force max component initial, final = 0.386669 1.51024e-06 Final line search alpha, max atom move = 1 1.51024e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49406 | 0.49406 | 0.49406 | 0.0 | 80.66 Neigh | 0.047666 | 0.047666 | 0.047666 | 0.0 | 7.78 Comm | 0.018658 | 0.018658 | 0.018658 | 0.0 | 3.05 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.09 Other | | 0.05147 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541703 -389.15713 -389.15713 121.24949 86.312159 21.690653 255.74565 -389.15713 0 1541800 -389.15775 -389.15775 -0.25926596 -0.78576151 -0.44228088 0.4502445 -389.15775 0 1541900 -389.15775 -389.15775 -0.1629559 0.14226942 -0.0029535337 -0.62818359 -389.15775 0 1542000 -389.15775 -389.15775 -0.85921676 -0.87650322 -0.69182001 -1.0093271 -389.15775 0 1542100 -389.15775 -389.15775 0.083203221 0.22239549 -0.43861697 0.46583115 -389.15775 0 1542200 -389.15775 -389.15775 -6.9488452e-05 -7.3146049e-05 -7.2155335e-05 -6.3163972e-05 -389.15775 0 1542300 -389.15775 -389.15775 4.7882585e-07 -2.6594888e-07 2.3089681e-06 -6.065417e-07 -389.15775 0 1542398 -389.15775 -389.15775 -2.2822688e-08 -1.6534182e-08 8.9205446e-09 -6.0854426e-08 -389.15775 0 Loop time of 0.783993 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.157131365 -389.15775058 -389.15775058 Force two-norm initial, final = 0.329323 1.07292e-10 Force max component initial, final = 0.308647 7.34354e-11 Final line search alpha, max atom move = 1 7.34354e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65743 | 0.65743 | 0.65743 | 0.0 | 83.86 Neigh | 0.03428 | 0.03428 | 0.03428 | 0.0 | 4.37 Comm | 0.022825 | 0.022825 | 0.022825 | 0.0 | 2.91 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.09 Other | | 0.06863 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1542398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542398 -389.1547 -389.1547 77.010977 32.773955 20.356917 177.90206 -389.1547 0 1542400 -389.15472 -389.15472 -8.1476326 -6.6271377 -7.7060038 -10.109756 -389.15472 0 1542500 -389.15489 -389.15489 -2.798681 -1.3799659 -3.7802174 -3.2358596 -389.15489 0 1542600 -389.15489 -389.15489 -1.7434136 -1.9539914 -0.81262308 -2.4636263 -389.15489 0 1542700 -389.15489 -389.15489 -1.4925014 -2.2556077 -1.1324291 -1.0894672 -389.15489 0 1542800 -389.1549 -389.1549 -0.13598876 0.090636014 -0.36606903 -0.13253327 -389.1549 0 1542900 -389.1549 -389.1549 0.0050319087 0.016751552 -0.00036781282 -0.0012880129 -389.1549 0 1542943 -389.1549 -389.1549 -0.0068645587 -0.0043010684 -0.016898361 0.00060575368 -389.1549 0 Loop time of 0.605228 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 = -389.15469704 -389.15489973 -389.15489973 Force two-norm initial, final = 0.220636 2.12428e-05 Force max component initial, final = 0.214753 2.04031e-05 Final line search alpha, max atom move = 1 2.04031e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51256 | 0.51256 | 0.51256 | 0.0 | 84.69 Neigh | 0.021102 | 0.021102 | 0.021102 | 0.0 | 3.49 Comm | 0.017252 | 0.017252 | 0.017252 | 0.0 | 2.85 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.09 Other | | 0.05363 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1542943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542943 -389.16121 -389.16121 30.93574 -22.953676 21.086004 94.674891 -389.16121 0 1543000 -389.16128 -389.16128 1.3500109 1.1684971 1.0272356 1.8543 -389.16128 0 1543100 -389.16129 -389.16129 -0.12985778 -0.13795322 -0.06199128 -0.18962884 -389.16129 0 1543200 -389.16129 -389.16129 -0.28063532 -0.25323652 -0.59931329 0.010643853 -389.16129 0 1543300 -389.16129 -389.16129 -0.065784383 0.1749073 -0.20999821 -0.16226225 -389.16129 0 1543400 -389.16129 -389.16129 -0.015226392 -0.016266625 -0.014652358 -0.014760194 -389.16129 0 1543500 -389.16129 -389.16129 1.236558e-06 -1.6712459e-05 1.5421258e-05 5.0008747e-06 -389.16129 0 1543600 -389.16129 -389.16129 1.7387009e-07 6.6453777e-06 -5.5108447e-06 -6.1292278e-07 -389.16129 0 1543672 -389.16129 -389.16129 -1.6347315e-07 -2.4331119e-07 1.1092381e-06 -1.3563463e-06 -389.16129 0 Loop time of 0.787777 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161209338 -389.161287161 -389.161287161 Force two-norm initial, final = 0.12368 2.14686e-09 Force max component initial, final = 0.114302 1.63742e-09 Final line search alpha, max atom move = 1 1.63742e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68379 | 0.68379 | 0.68379 | 0.0 | 86.80 Neigh | 0.010641 | 0.010641 | 0.010641 | 0.0 | 1.35 Comm | 0.021635 | 0.021635 | 0.021635 | 0.0 | 2.75 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.09 Other | | 0.07081 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1543672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543672 -389.17612 -389.17612 -12.406107 -73.316589 23.410464 12.687805 -389.17612 0 1543700 -389.17635 -389.17635 -0.44524546 -0.91552622 0.08410812 -0.50431828 -389.17635 0 1543800 -389.17635 -389.17635 0.042398387 0.065358221 0.0015369493 0.060299991 -389.17635 0 1543900 -389.17635 -389.17635 0.004481797 0.049159819 0.026750628 -0.062465057 -389.17635 0 1544000 -389.17635 -389.17635 0.0015197303 0.0028023607 0.0017583146 -1.4844405e-06 -389.17635 0 1544100 -389.17635 -389.17635 -3.7908032e-06 -3.9165391e-06 -3.3379872e-06 -4.1178834e-06 -389.17635 0 1544200 -389.17635 -389.17635 3.2453034e-08 8.2753505e-08 -9.3464537e-08 1.0807013e-07 -389.17635 0 1544300 -389.17635 -389.17635 7.3950186e-09 8.3053176e-09 1.4251809e-08 -3.7207071e-10 -389.17635 0 1544321 -389.17635 -389.17635 -1.8947786e-09 -1.6871807e-09 -1.8399535e-09 -2.1572017e-09 -389.17635 0 Loop time of 0.704252 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.17612032 -389.176351582 -389.176351582 Force two-norm initial, final = 0.107163 5.54103e-12 Force max component initial, final = 0.0885193 2.60436e-12 Final line search alpha, max atom move = 1 2.60436e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6146 | 0.6146 | 0.6146 | 0.0 | 87.27 Neigh | 0.0059421 | 0.0059421 | 0.0059421 | 0.0 | 0.84 Comm | 0.019285 | 0.019285 | 0.019285 | 0.0 | 2.74 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.10 Other | | 0.06357 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544321 -389.19891 -389.19891 -50.364835 -113.83885 25.584525 -62.840176 -389.19891 0 1544400 -389.19945 -389.19945 -0.83479579 -1.19489 -0.3302495 -0.97924788 -389.19945 0 1544500 -389.19946 -389.19946 0.12766773 0.10752512 0.16792439 0.10755368 -389.19946 0 1544600 -389.19946 -389.19946 0.093752652 0.14482693 0.087828047 0.048602984 -389.19946 0 1544700 -389.19946 -389.19946 -0.024461891 -0.10736087 0.077147876 -0.043172682 -389.19946 0 1544800 -389.19946 -389.19946 -0.021019027 -0.021981897 -0.022104692 -0.018970492 -389.19946 0 1544900 -389.19946 -389.19946 -9.3032465e-07 -9.9155424e-06 -4.6807987e-06 1.1805367e-05 -389.19946 0 1545000 -389.19946 -389.19946 1.56565e-05 -4.0013988e-06 1.9964459e-05 3.100644e-05 -389.19946 0 1545100 -389.19946 -389.19946 3.0964718e-08 2.074638e-08 1.3377096e-08 5.8770679e-08 -389.19946 0 1545171 -389.19946 -389.19946 3.8045113e-09 3.0245743e-09 2.5292011e-09 5.8597586e-09 -389.19946 0 Loop time of 0.939318 on 1 procs for 850 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 = -389.198906968 -389.199458164 -389.199458164 Force two-norm initial, final = 0.175196 1.22052e-11 Force max component initial, final = 0.137436 7.07412e-12 Final line search alpha, max atom move = 1 7.07412e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8216 | 0.8216 | 0.8216 | 0.0 | 87.47 Neigh | 0.0039723 | 0.0039723 | 0.0039723 | 0.0 | 0.42 Comm | 0.025738 | 0.025738 | 0.025738 | 0.0 | 2.74 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.16 Other | | 0.08639 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1545171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545171 -389.22863 -389.22863 -80.75038 -141.31208 26.47117 -127.41023 -389.22863 0 1545200 -389.22947 -389.22947 -1.9110604 -2.7805381 -4.9694206 2.0167774 -389.22947 0 1545300 -389.22952 -389.22952 -1.0066483 1.0681207 -3.2282753 -0.8597903 -389.22952 0 1545400 -389.22952 -389.22952 -0.18115973 -0.091636689 -0.3602366 -0.091605886 -389.22952 0 1545500 -389.22952 -389.22952 -0.12824797 -0.30797849 -0.041271932 -0.035493493 -389.22952 0 1545600 -389.22952 -389.22952 -0.0038036075 0.00074229957 -0.039799254 0.027646132 -389.22952 0 1545700 -389.22952 -389.22952 2.8543062e-05 0.00064862108 -8.9921344e-05 -0.00047307055 -389.22952 0 1545767 -389.22952 -389.22952 -3.7135318e-05 -0.00011169351 0.00019307777 -0.00019279021 -389.22952 0 Loop time of 0.704051 on 1 procs for 596 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228630753 -389.229515569 -389.229515569 Force two-norm initial, final = 0.2473 3.95857e-07 Force max component initial, final = 0.170582 2.32989e-07 Final line search alpha, max atom move = 1 2.32989e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59518 | 0.59518 | 0.59518 | 0.0 | 84.54 Neigh | 0.025237 | 0.025237 | 0.025237 | 0.0 | 3.58 Comm | 0.020167 | 0.020167 | 0.020167 | 0.0 | 2.86 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.10 Other | | 0.06259 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1545767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545767 -389.26351 -389.26351 -100.54239 -152.25658 25.775674 -175.14625 -389.26351 0 1545800 -389.26452 -389.26452 7.0679498 -13.476737 28.672704 6.0078825 -389.26452 0 1545900 -389.26459 -389.26459 -0.24000366 1.1447677 -0.19458742 -1.6701913 -389.26459 0 1546000 -389.26459 -389.26459 0.28581686 0.17595467 0.37531298 0.30618292 -389.26459 0 1546100 -389.26459 -389.26459 0.0060967692 -0.011861477 0.010643035 0.01950875 -389.26459 0 1546200 -389.26459 -389.26459 0.00088745186 0.001145471 0.00069265846 0.00082422616 -389.26459 0 1546300 -389.26459 -389.26459 8.7806591e-06 7.1983758e-06 1.0096243e-05 9.0473582e-06 -389.26459 0 1546400 -389.26459 -389.26459 -3.9413721e-09 5.0340861e-09 -6.4287856e-08 4.7429654e-08 -389.26459 0 1546439 -389.26459 -389.26459 -4.1624687e-09 -1.187949e-08 9.2085416e-09 -9.8164583e-09 -389.26459 0 Loop time of 0.718843 on 1 procs for 672 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 = -389.263505235 -389.264594916 -389.264594916 Force two-norm initial, final = 0.296733 2.28775e-11 Force max component initial, final = 0.211385 1.43369e-11 Final line search alpha, max atom move = 1 1.43369e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62376 | 0.62376 | 0.62376 | 0.0 | 86.77 Neigh | 0.010552 | 0.010552 | 0.010552 | 0.0 | 1.47 Comm | 0.019969 | 0.019969 | 0.019969 | 0.0 | 2.78 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.10 Other | | 0.06372 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1546439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546439 -389.30067 -389.30067 -107.85676 -145.65381 24.011832 -201.92828 -389.30067 0 1546500 -389.30173 -389.30173 -19.365398 -20.347969 -15.853114 -21.895111 -389.30173 0 1546600 -389.30176 -389.30176 1.6142962 3.6089649 -1.6611075 2.8950312 -389.30176 0 1546700 -389.30176 -389.30176 1.1088138 1.7965064 1.353738 0.17619693 -389.30176 0 1546800 -389.30176 -389.30176 0.0069381161 0.10645566 -0.15331171 0.067670397 -389.30176 0 1546900 -389.30176 -389.30176 4.4755706e-05 -0.0033712759 -0.028811424 0.032316967 -389.30176 0 1547000 -389.30176 -389.30176 -0.00033569078 -0.00012505493 0.0014607794 -0.0023427968 -389.30176 0 1547100 -389.30176 -389.30176 0.0075114752 0.0072283597 0.0069453855 0.0083606805 -389.30176 0 1547200 -389.30176 -389.30176 -6.3029161e-05 -6.1604942e-05 -1.3253451e-05 -0.00011422909 -389.30176 0 1547300 -389.30176 -389.30176 4.3569856e-09 5.8763818e-08 6.7344927e-09 -5.2427354e-08 -389.30176 0 1547305 -389.30176 -389.30176 2.4951659e-09 1.8136383e-09 2.4037447e-09 3.2681148e-09 -389.30176 0 Loop time of 0.926242 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.300670353 -389.301758626 -389.301758626 Force two-norm initial, final = 0.315316 9.4549e-12 Force max component initial, final = 0.243656 3.94354e-12 Final line search alpha, max atom move = 1 3.94354e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79785 | 0.79785 | 0.79785 | 0.0 | 86.14 Neigh | 0.019855 | 0.019855 | 0.019855 | 0.0 | 2.14 Comm | 0.026024 | 0.026024 | 0.026024 | 0.0 | 2.81 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.10 Other | | 0.08142 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1547305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547305 -389.33626 -389.33626 -103.08128 -124.75168 22.385455 -206.87761 -389.33626 0 1547400 -389.33714 -389.33714 -1.259735 -10.041605 2.1061434 4.1562561 -389.33714 0 1547500 -389.33715 -389.33715 -0.46888932 -0.085351571 -0.13969581 -1.1816206 -389.33715 0 1547600 -389.33715 -389.33715 -0.0027726731 -0.020500131 4.7171931e-05 0.012134939 -389.33715 0 1547652 -389.33715 -389.33715 0.00061288779 -0.0065401574 0.0030553456 0.0053234752 -389.33715 0 Loop time of 0.378122 on 1 procs for 347 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 = -389.336257896 -389.337150853 -389.337150853 Force two-norm initial, final = 0.303642 1.67825e-05 Force max component initial, final = 0.249574 7.88917e-06 Final line search alpha, max atom move = 1 7.88917e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3075 | 0.3075 | 0.3075 | 0.0 | 81.32 Neigh | 0.02712 | 0.02712 | 0.02712 | 0.0 | 7.17 Comm | 0.011381 | 0.011381 | 0.011381 | 0.0 | 3.01 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.09 Other | | 0.0317 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1547652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547652 -389.36577 -389.36577 -87.417667 -95.085097 22.633844 -189.80175 -389.36577 0 1547700 -389.36632 -389.36632 -11.077619 -15.202031 -9.242267 -8.7885576 -389.36632 0 1547800 -389.36633 -389.36633 -2.2738489 -0.86949736 -2.0047055 -3.9473438 -389.36633 0 1547900 -389.36634 -389.36634 -2.3355916 -1.3336953 -1.602412 -4.0706674 -389.36634 0 1548000 -389.36634 -389.36634 -1.4651379 -1.7854478 -0.40198478 -2.2079811 -389.36634 0 1548100 -389.36635 -389.36635 -0.042910833 -0.11676079 -0.11021476 0.098243054 -389.36635 0 1548160 -389.36635 -389.36635 0.0025340961 0.0036486749 -0.017362259 0.021315873 -389.36635 0 Loop time of 0.589485 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365766088 -389.366345957 -389.366345957 Force two-norm initial, final = 0.264907 3.66719e-05 Force max component initial, final = 0.228929 2.57117e-05 Final line search alpha, max atom move = 1 2.57117e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49532 | 0.49532 | 0.49532 | 0.0 | 84.03 Neigh | 0.026018 | 0.026018 | 0.026018 | 0.0 | 4.41 Comm | 0.01682 | 0.01682 | 0.01682 | 0.0 | 2.85 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.10 Other | | 0.05065 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 1548160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548160 -389.38464 -389.38464 -63.844516 -64.00992 25.600741 -153.12437 -389.38464 0 1548200 -389.38487 -389.38487 1.4675445 7.7021133 0.65184908 -3.9513289 -389.38487 0 1548300 -389.38489 -389.38489 3.1239493 3.2934079 0.5036304 5.5748096 -389.38489 0 1548400 -389.3849 -389.3849 1.5964823 -0.33457536 2.9026983 2.2213241 -389.3849 0 1548500 -389.3849 -389.3849 2.0929148 3.4297074 1.4278456 1.4211916 -389.3849 0 1548600 -389.3849 -389.3849 -0.014300911 -0.0036877018 -0.034256528 -0.0049585015 -389.3849 0 1548700 -389.3849 -389.3849 8.3909194e-05 0.0001274518 -8.5053e-06 0.00013278108 -389.3849 0 1548749 -389.3849 -389.3849 2.2038628e-06 -2.6652139e-06 1.9981131e-06 7.2786891e-06 -389.3849 0 Loop time of 0.681646 on 1 procs for 589 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384639118 -389.384902549 -389.384902549 Force two-norm initial, final = 0.205852 1.08474e-08 Force max component initial, final = 0.18466 8.77835e-09 Final line search alpha, max atom move = 1 8.77835e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57926 | 0.57926 | 0.57926 | 0.0 | 84.98 Neigh | 0.022392 | 0.022392 | 0.022392 | 0.0 | 3.29 Comm | 0.019244 | 0.019244 | 0.019244 | 0.0 | 2.82 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.09 Other | | 0.06001 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548749 -389.38892 -389.38892 -34.860347 -37.914884 33.147955 -99.814113 -389.38892 0 1548800 -389.38898 -389.38898 2.7909135 1.7094662 3.9421515 2.7211228 -389.38898 0 1548900 -389.38898 -389.38898 -0.10091727 -0.0936942 -0.12820042 -0.080857193 -389.38898 0 1549000 -389.38898 -389.38898 -0.34192032 -0.72395143 -0.24768469 -0.054124838 -389.38898 0 1549100 -389.38898 -389.38898 -0.012418862 -0.0017523317 -0.031433644 -0.0040706094 -389.38898 0 1549195 -389.38898 -389.38898 1.1719593e-05 2.6357194e-05 1.3217546e-06 7.4798287e-06 -389.38898 0 Loop time of 0.460923 on 1 procs for 446 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 = -389.388919423 -389.38898043 -389.38898043 Force two-norm initial, final = 0.135287 4.71527e-08 Force max component initial, final = 0.120357 3.17805e-08 Final line search alpha, max atom move = 1 3.17805e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40175 | 0.40175 | 0.40175 | 0.0 | 87.16 Neigh | 0.0062237 | 0.0062237 | 0.0062237 | 0.0 | 1.35 Comm | 0.012548 | 0.012548 | 0.012548 | 0.0 | 2.72 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.10 Other | | 0.03989 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 1549195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549195 -389.37593 -389.37593 -0.91267394 -16.527575 45.319271 -31.529718 -389.37593 0 1549200 -389.376 -389.376 -0.7823131 -3.1387147 1.304732 -0.51295654 -389.376 0 1549300 -389.37601 -389.37601 1.1697913 1.3885413 0.92363699 1.1971957 -389.37601 0 1549400 -389.37601 -389.37601 0.10656081 0.19379563 0.073573456 0.05231333 -389.37601 0 1549500 -389.37601 -389.37601 0.0095997509 0.035070296 -0.0041009006 -0.0021701429 -389.37601 0 1549600 -389.37601 -389.37601 -0.0071418385 -0.0043625007 -0.010137512 -0.0069255029 -389.37601 0 1549700 -389.37601 -389.37601 7.0654967e-06 3.7569212e-06 9.6458938e-06 7.7936752e-06 -389.37601 0 1549800 -389.37601 -389.37601 -1.6164789e-08 -1.5687676e-08 -1.6952973e-08 -1.5853719e-08 -389.37601 0 1549867 -389.37601 -389.37601 -2.6103074e-10 -2.4108781e-09 1.0513822e-09 5.7640363e-10 -389.37601 0 Loop time of 0.720332 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 = -389.375929343 -389.376008694 -389.376008694 Force two-norm initial, final = 0.0771345 4.25103e-12 Force max component initial, final = 0.0546432 2.90701e-12 Final line search alpha, max atom move = 1 2.90701e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63386 | 0.63386 | 0.63386 | 0.0 | 88.00 Neigh | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.16 Comm | 0.019514 | 0.019514 | 0.019514 | 0.0 | 2.71 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.10 Other | | 0.06495 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549867 -389.34484 -389.34484 39.755485 5.4273631 60.84945 52.98964 -389.34484 0 1549900 -389.34525 -389.34525 5.4252636 -0.29046006 10.338167 6.2280843 -389.34525 0 1550000 -389.34526 -389.34526 1.0912507 1.0942208 1.1400779 1.0394533 -389.34526 0 1550100 -389.34526 -389.34526 0.0050206305 0.012020095 0.0047753632 -0.0017335666 -389.34526 0 1550200 -389.34526 -389.34526 1.3397803e-06 2.7885356e-05 -3.5475401e-06 -2.0318475e-05 -389.34526 0 1550300 -389.34526 -389.34526 4.4633191e-08 4.8993069e-09 5.363076e-08 7.5369505e-08 -389.34526 0 1550400 -389.34526 -389.34526 7.4097208e-10 -2.3976815e-09 2.5397746e-09 2.0808232e-09 -389.34526 0 1550442 -389.34526 -389.34526 -2.1592682e-09 -3.919554e-09 -7.7892651e-10 -1.7793243e-09 -389.34526 0 Loop time of 0.60202 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34483653 -389.345262055 -389.345262055 Force two-norm initial, final = 0.120406 5.33395e-12 Force max component initial, final = 0.073369 4.72672e-12 Final line search alpha, max atom move = 1 4.72672e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52949 | 0.52949 | 0.52949 | 0.0 | 87.95 Neigh | 0.0023761 | 0.0023761 | 0.0023761 | 0.0 | 0.39 Comm | 0.016319 | 0.016319 | 0.016319 | 0.0 | 2.71 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.09 Other | | 0.05316 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 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 : 1550442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550442 -389.29698 -389.29698 89.049676 38.460137 77.684584 151.00431 -389.29698 0 1550500 -389.29815 -389.29815 2.1256 7.424883 0.74396693 -1.79205 -389.29815 0 1550600 -389.29817 -389.29817 1.7943326 0.75181246 1.4281209 3.2030643 -389.29817 0 1550700 -389.29818 -389.29818 2.9705584 2.4981931 4.4038443 2.0096378 -389.29818 0 1550800 -389.29818 -389.29818 -18.192838 -17.538788 -21.176344 -15.863381 -389.29818 0 1550900 -389.29819 -389.29819 -0.057399346 -0.12745997 0.11569839 -0.16043645 -389.29819 0 1551000 -389.29819 -389.29819 -0.088360084 0.043969082 0.0014935525 -0.31054289 -389.29819 0 1551100 -389.29819 -389.29819 -0.055134935 0.060619808 -0.17559149 -0.050433118 -389.29819 0 1551200 -389.29819 -389.29819 -0.075571084 -0.08559426 -0.053574785 -0.087544206 -389.29819 0 1551300 -389.29819 -389.29819 -3.7253148e-05 3.2704651e-05 -0.00019102292 4.6558821e-05 -389.29819 0 1551400 -389.29819 -389.29819 3.125709e-06 3.6135231e-06 2.4369612e-06 3.3266425e-06 -389.29819 0 1551500 -389.29819 -389.29819 -1.3627178e-08 6.1033539e-09 2.2009832e-08 -6.8994718e-08 -389.29819 0 1551600 -389.29819 -389.29819 -8.1100061e-09 -2.232891e-08 1.7189129e-08 -1.9190238e-08 -389.29819 0 1551620 -389.29819 -389.29819 -5.2151583e-09 -4.4395299e-09 -3.3209226e-09 -7.8850225e-09 -389.29819 0 Loop time of 1.28957 on 1 procs for 1178 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 = -389.296978186 -389.29818681 -389.29818681 Force two-norm initial, final = 0.236691 1.20703e-11 Force max component initial, final = 0.182089 9.50813e-12 Final line search alpha, max atom move = 1 9.50813e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1133 | 1.1133 | 1.1133 | 0.0 | 86.33 Neigh | 0.026161 | 0.026161 | 0.026161 | 0.0 | 2.03 Comm | 0.035605 | 0.035605 | 0.035605 | 0.0 | 2.76 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.02 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.10 Other | | 0.113 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 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 : 1551620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551620 -389.23626 -389.23626 144.10613 83.540164 93.32382 255.4544 -389.23626 0 1551700 -389.23869 -389.23869 -13.769878 0.24031735 -32.032563 -9.5173896 -389.23869 0 1551800 -389.23874 -389.23874 -1.4160125 -2.0711483 -0.94199842 -1.2348909 -389.23874 0 1551900 -389.23874 -389.23874 -2.7370035 -1.6040786 -2.5835737 -4.0233583 -389.23874 0 1552000 -389.23875 -389.23875 -4.0080888 -3.4253209 -5.2383924 -3.3605531 -389.23875 0 1552100 -389.23875 -389.23875 0.13006034 0.11816456 0.13905478 0.13296168 -389.23875 0 1552200 -389.23875 -389.23875 0.00068221184 -6.0439337e-05 0.00067515167 0.0014319232 -389.23875 0 1552300 -389.23875 -389.23875 0.0006663501 0.00038463669 0.00055841517 0.0010559984 -389.23875 0 1552400 -389.23875 -389.23875 1.6479905e-07 2.202821e-07 1.0837017e-07 1.6574489e-07 -389.23875 0 1552500 -389.23875 -389.23875 -2.4832918e-09 -8.6027014e-09 -1.0233019e-08 1.1385845e-08 -389.23875 0 1552519 -389.23875 -389.23875 -1.3937581e-10 -5.1594762e-11 1.1751507e-09 -1.5416834e-09 -389.23875 0 Loop time of 1.00547 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.23626213 -389.238749958 -389.238749958 Force two-norm initial, final = 0.372951 6.98207e-12 Force max component initial, final = 0.308098 1.85935e-12 Final line search alpha, max atom move = 1 1.85935e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84941 | 0.84941 | 0.84941 | 0.0 | 84.48 Neigh | 0.039037 | 0.039037 | 0.039037 | 0.0 | 3.88 Comm | 0.028751 | 0.028751 | 0.028751 | 0.0 | 2.86 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.10 Other | | 0.08714 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 78 Dangerous builds = 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 : 1552519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552519 -389.16912 -389.16912 199.76756 136.85718 105.00307 357.44242 -389.16912 0 1552600 -389.17326 -389.17326 -0.17668031 -4.2632641 1.9812872 1.7519359 -389.17326 0 1552700 -389.17333 -389.17333 -0.30629515 -0.30622989 -1.9160126 1.303357 -389.17333 0 1552800 -389.17333 -389.17333 1.0950025 -0.37973186 3.1561843 0.508555 -389.17333 0 1552900 -389.17333 -389.17333 0.12257542 0.01765285 0.23917342 0.11089999 -389.17333 0 1553000 -389.17333 -389.17333 0.097095782 0.053419593 -0.084930958 0.32279871 -389.17333 0 1553100 -389.17333 -389.17333 0.033019566 0.058128527 0.033484226 0.0074459437 -389.17333 0 1553200 -389.17333 -389.17333 0.04523606 -0.0092074942 -0.0064612359 0.15137691 -389.17333 0 1553300 -389.17333 -389.17333 -0.0011341544 -0.0038158225 0.0055938746 -0.0051805152 -389.17333 0 1553400 -389.17333 -389.17333 -3.2561818e-05 -2.9239646e-05 1.0203698e-05 -7.8649505e-05 -389.17333 0 1553473 -389.17333 -389.17333 -2.0589456e-06 -2.4269551e-06 -1.6562759e-06 -2.0936058e-06 -389.17333 0 Loop time of 1.05905 on 1 procs for 954 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.169121748 -389.173328904 -389.173328904 Force two-norm initial, final = 0.510667 4.3574e-09 Force max component initial, final = 0.43124 2.92964e-09 Final line search alpha, max atom move = 1 2.92964e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89697 | 0.89697 | 0.89697 | 0.0 | 84.70 Neigh | 0.039181 | 0.039181 | 0.039181 | 0.0 | 3.70 Comm | 0.030327 | 0.030327 | 0.030327 | 0.0 | 2.86 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.09 Other | | 0.09142 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 82 Dangerous builds = 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 : 1553473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553473 -389.10378 -389.10378 250.29304 193.99826 110.18284 446.69802 -389.10378 0 1553500 -389.10906 -389.10906 -46.552314 62.065204 -75.677527 -126.04462 -389.10906 0 1553600 -389.10988 -389.10988 -7.2343897 -7.1859673 -5.9648851 -8.5523168 -389.10988 0 1553700 -389.1099 -389.1099 1.4880723 1.3442059 1.4913578 1.6286531 -389.1099 0 1553800 -389.1099 -389.1099 0.13148418 -0.20065614 -0.17157198 0.76668067 -389.1099 0 1553900 -389.1099 -389.1099 -0.0012751222 0.01823333 -0.00036158116 -0.021697115 -389.1099 0 1553962 -389.1099 -389.1099 0.051582924 0.055491914 0.052769236 0.046487623 -389.1099 0 Loop time of 0.560516 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.103779925 -389.109898318 -389.109898318 Force two-norm initial, final = 0.634853 0.000108861 Force max component initial, final = 0.539173 6.70239e-05 Final line search alpha, max atom move = 1 6.70239e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45071 | 0.45071 | 0.45071 | 0.0 | 80.41 Neigh | 0.045869 | 0.045869 | 0.045869 | 0.0 | 8.18 Comm | 0.017218 | 0.017218 | 0.017218 | 0.0 | 3.07 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.09 Other | | 0.04611 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1553962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553962 -389.0487 -389.0487 289.51844 249.44235 107.39833 511.71463 -389.0487 0 1554000 -389.05579 -389.05579 -1.7965947 -7.0300721 7.0767639 -5.4364758 -389.05579 0 1554100 -389.05639 -389.05639 1.895042 13.64723 -4.6012462 -3.3608576 -389.05639 0 1554200 -389.0564 -389.0564 0.11175274 0.32056833 -0.14617654 0.16086643 -389.0564 0 1554300 -389.0564 -389.0564 0.097389962 0.1586107 0.20777447 -0.074215284 -389.0564 0 1554400 -389.0564 -389.0564 0.0016084891 -0.0028777763 0.0047983469 0.0029048965 -389.0564 0 1554500 -389.0564 -389.0564 0.0015979691 0.0020145844 0.0017435475 0.0010357755 -389.0564 0 1554600 -389.0564 -389.0564 2.6670438e-05 0.00018757976 -0.00059081557 0.00048324712 -389.0564 0 1554700 -389.0564 -389.0564 -5.0565743e-06 -1.9729494e-06 -2.4606672e-06 -1.0736106e-05 -389.0564 0 1554800 -389.0564 -389.0564 -6.8716187e-10 3.4614186e-08 -4.9313549e-08 1.2637878e-08 -389.0564 0 1554868 -389.0564 -389.0564 -5.6037694e-09 -4.6486535e-09 7.7672985e-09 -1.9929953e-08 -389.0564 0 Loop time of 1.02408 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048700891 -389.056403363 -389.056403363 Force two-norm initial, final = 0.730116 2.89435e-11 Force max component initial, final = 0.61803 2.40697e-11 Final line search alpha, max atom move = 1 2.40697e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85919 | 0.85919 | 0.85919 | 0.0 | 83.90 Neigh | 0.044946 | 0.044946 | 0.044946 | 0.0 | 4.39 Comm | 0.029649 | 0.029649 | 0.029649 | 0.0 | 2.90 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.10 Other | | 0.08914 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554868 -389.01023 -389.01023 310.52044 294.48027 96.527601 540.55344 -389.01023 0 1554900 -389.01725 -389.01725 37.950778 33.824226 60.413146 19.614961 -389.01725 0 1555000 -389.01841 -389.01841 27.784092 38.046232 19.619382 25.686661 -389.01841 0 1555100 -389.01847 -389.01847 -0.52282085 -0.44249029 -0.8655133 -0.26045895 -389.01847 0 1555200 -389.01847 -389.01847 -0.62403864 -0.19231439 -0.56292936 -1.1168722 -389.01847 0 1555300 -389.01847 -389.01847 0.10537293 -0.47978379 0.34519024 0.45071232 -389.01847 0 1555400 -389.01847 -389.01847 0.056375174 -0.19132804 0.15190872 0.20854484 -389.01847 0 1555500 -389.01847 -389.01847 0.1952642 0.3346621 0.094593998 0.15653649 -389.01847 0 1555600 -389.01847 -389.01847 0.028154363 0.011679538 0.10074338 -0.027959825 -389.01847 0 1555700 -389.01847 -389.01847 -0.00082296497 -0.0030488564 -0.00079367973 0.0013736412 -389.01847 0 1555786 -389.01847 -389.01847 -0.0015993648 -0.0013817783 -0.0016409873 -0.0017753286 -389.01847 0 Loop time of 0.986232 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.010226425 -389.018474065 -389.018474065 Force two-norm initial, final = 0.779827 3.37571e-06 Force max component initial, final = 0.653352 2.14572e-06 Final line search alpha, max atom move = 1 2.14572e-06 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83956 | 0.83956 | 0.83956 | 0.0 | 85.13 Neigh | 0.032614 | 0.032614 | 0.032614 | 0.0 | 3.31 Comm | 0.027964 | 0.027964 | 0.027964 | 0.0 | 2.84 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.10 Other | | 0.08497 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1555786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555786 -388.99019 -388.99019 306.797 316.45573 79.222766 524.7125 -388.99019 0 1555800 -388.99536 -388.99536 -190.76454 -258.87326 66.223806 -379.64417 -388.99536 0 1555900 -388.99746 -388.99746 4.9411652 8.3877387 34.035191 -27.599434 -388.99746 0 1556000 -388.9975 -388.9975 -1.0645335 -0.78989083 -1.7947027 -0.60900704 -388.9975 0 1556100 -388.9975 -388.9975 -0.44034114 -0.61463461 -0.38537768 -0.32101114 -388.9975 0 1556200 -388.9975 -388.9975 -0.087311115 -0.14290079 -0.041422375 -0.077610182 -388.9975 0 1556300 -388.9975 -388.9975 -0.19700578 -0.26992394 -0.15517054 -0.16592285 -388.9975 0 1556400 -388.9975 -388.9975 -0.071725664 -0.078161189 -0.04117631 -0.095839495 -388.9975 0 1556500 -388.9975 -388.9975 -0.021128594 -0.011361523 -0.018615034 -0.033409224 -388.9975 0 1556600 -388.9975 -388.9975 -0.0044240712 -0.0051301947 -0.0039492126 -0.0041928063 -388.9975 0 1556700 -388.9975 -388.9975 0.00014025063 0.00020929361 0.00011264249 9.8815788e-05 -388.9975 0 1556800 -388.9975 -388.9975 -1.7689177e-06 -1.2400534e-07 -2.1123851e-06 -3.0703626e-06 -388.9975 0 1556900 -388.9975 -388.9975 5.1624032e-09 8.1870408e-09 2.2353422e-08 -1.5053253e-08 -388.9975 0 1556963 -388.9975 -388.9975 -3.506792e-09 -6.7590133e-10 -1.9613082e-09 -7.8831664e-09 -388.9975 0 Loop time of 1.30619 on 1 procs for 1177 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 = -388.990188481 -388.997497744 -388.997497744 Force two-norm initial, final = 0.769054 9.9634e-12 Force max component initial, final = 0.634728 9.53578e-12 Final line search alpha, max atom move = 1 9.53578e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1198 | 1.1198 | 1.1198 | 0.0 | 85.73 Neigh | 0.029342 | 0.029342 | 0.029342 | 0.0 | 2.25 Comm | 0.037302 | 0.037302 | 0.037302 | 0.0 | 2.86 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.10 Other | | 0.1182 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556963 -388.98529 -388.98529 276.85108 307.19706 58.504997 464.85119 -388.98529 0 1557000 -388.98954 -388.98954 -10.974876 -8.1201846 8.4910371 -33.295481 -388.98954 0 1557100 -388.99052 -388.99052 3.6371307 3.7748901 3.7554827 3.3810193 -388.99052 0 1557200 -388.99055 -388.99055 2.0481011 1.7454128 3.9568976 0.44199305 -388.99055 0 1557300 -388.99056 -388.99056 2.2883716 3.8636922 0.49560673 2.5058158 -388.99056 0 1557400 -388.99056 -388.99056 0.47310325 0.48496117 0.83992425 0.09442433 -388.99056 0 1557500 -388.99056 -388.99056 0.68906273 1.0270331 0.86038994 0.17976518 -388.99056 0 1557600 -388.99056 -388.99056 0.32462811 0.49019931 0.58496948 -0.10128445 -388.99056 0 1557700 -388.99056 -388.99056 -0.0030360146 0.0025165543 -0.026593545 0.014968947 -388.99056 0 1557800 -388.99056 -388.99056 -0.0022940993 -0.00048218504 -0.0024375408 -0.0039625722 -388.99056 0 1557900 -388.99056 -388.99056 3.887245e-05 -2.5563148e-05 5.0919042e-05 9.1261455e-05 -388.99056 0 1558000 -388.99056 -388.99056 -7.6864963e-07 -8.551683e-07 -7.0980727e-07 -7.4097331e-07 -388.99056 0 1558100 -388.99056 -388.99056 1.2166681e-08 3.8858641e-08 2.1832236e-09 -4.5418197e-09 -388.99056 0 1558163 -388.99056 -388.99056 -7.365557e-10 -1.9713882e-09 1.1600022e-09 -1.3982811e-09 -388.99056 0 Loop time of 1.32802 on 1 procs for 1200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985290849 -388.990561754 -388.990561754 Force two-norm initial, final = 0.694461 7.58615e-12 Force max component initial, final = 0.562765 2.38775e-12 Final line search alpha, max atom move = 1 2.38775e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.114 | 1.114 | 1.114 | 0.0 | 83.89 Neigh | 0.056241 | 0.056241 | 0.056241 | 0.0 | 4.23 Comm | 0.039297 | 0.039297 | 0.039297 | 0.0 | 2.96 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.02 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.09 Other | | 0.1169 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558163 -388.98934 -388.98934 225.18456 267.10217 37.363737 371.08778 -388.98934 0 1558200 -388.99194 -388.99194 -57.403717 -102.75342 10.61187 -80.069602 -388.99194 0 1558300 -388.99239 -388.99239 8.5943268 3.3150868 24.431675 -1.9637811 -388.99239 0 1558400 -388.9924 -388.9924 0.79300609 0.81154119 0.77640818 0.79106889 -388.9924 0 1558500 -388.9924 -388.9924 -0.037150072 0.13769928 0.031271244 -0.28042074 -388.9924 0 1558600 -388.9924 -388.9924 -0.00018789684 0.0014018643 -0.00013102745 -0.0018345274 -388.9924 0 1558700 -388.9924 -388.9924 -0.00041548957 -0.00063860678 -0.00106282 0.00045495812 -388.9924 0 1558800 -388.9924 -388.9924 5.0536661e-06 1.4959736e-06 -1.5301132e-06 1.5195138e-05 -388.9924 0 1558832 -388.9924 -388.9924 -7.3180778e-08 9.7096831e-07 -1.5358173e-07 -1.0369289e-06 -388.9924 0 Loop time of 0.733095 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 = -388.989339629 -388.992400364 -388.992400364 Force two-norm initial, final = 0.566927 1.81283e-09 Force max component initial, final = 0.449557 1.25619e-09 Final line search alpha, max atom move = 1 1.25619e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60292 | 0.60292 | 0.60292 | 0.0 | 82.24 Neigh | 0.045663 | 0.045663 | 0.045663 | 0.0 | 6.23 Comm | 0.021829 | 0.021829 | 0.021829 | 0.0 | 2.98 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.09 Other | | 0.06185 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558832 -388.99633 -388.99633 160.27732 203.85802 17.63827 259.33568 -388.99633 0 1558900 -388.99764 -388.99764 -10.026012 -13.873872 -3.5918678 -12.612297 -388.99764 0 1559000 -388.9977 -388.9977 -0.84056358 1.0797662 -2.788843 -0.81261394 -388.9977 0 1559100 -388.99771 -388.99771 0.013605115 -0.025923974 0.0010426822 0.065696637 -388.99771 0 1559200 -388.99771 -388.99771 -0.073045326 -0.082571461 -0.091040455 -0.045524062 -388.99771 0 1559300 -388.99771 -388.99771 6.3224226e-05 8.037931e-05 6.8865276e-05 4.0428092e-05 -388.99771 0 1559365 -388.99771 -388.99771 9.0236294e-07 6.8727722e-06 8.1551163e-06 -1.23208e-05 -388.99771 0 Loop time of 0.62771 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996334718 -388.997711153 -388.997711153 Force two-norm initial, final = 0.40728 3.25529e-08 Force max component initial, final = 0.314336 1.49339e-08 Final line search alpha, max atom move = 1 1.49339e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51764 | 0.51764 | 0.51764 | 0.0 | 82.47 Neigh | 0.036183 | 0.036183 | 0.036183 | 0.0 | 5.76 Comm | 0.018661 | 0.018661 | 0.018661 | 0.0 | 2.97 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.10 Other | | 0.05451 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1559365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559365 -389.00218 -389.00218 90.277948 127.27551 -0.10201988 143.66035 -389.00218 0 1559400 -389.00249 -389.00249 5.9374732 2.0699802 2.6493575 13.093082 -389.00249 0 1559500 -389.00253 -389.00253 4.5964339 3.0302045 10.191902 0.56719526 -389.00253 0 1559600 -389.00255 -389.00255 2.1921697 3.932657 2.1616883 0.48216386 -389.00255 0 1559700 -389.00256 -389.00256 1.8384428 2.2094836 0.51364651 2.7921982 -389.00256 0 1559800 -389.00256 -389.00256 -0.034832252 -0.025352987 -0.071751526 -0.007392244 -389.00256 0 1559900 -389.00256 -389.00256 -0.0018345165 -0.0052538561 0.00054023612 -0.00078992958 -389.00256 0 1559938 -389.00256 -389.00256 -0.0017846869 -0.0093306467 0.010606008 -0.0066294219 -389.00256 0 Loop time of 0.678557 on 1 procs for 573 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 = -389.002175724 -389.002563359 -389.002563359 Force two-norm initial, final = 0.235941 1.96515e-05 Force max component initial, final = 0.174187 1.28633e-05 Final line search alpha, max atom move = 1 1.28633e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54806 | 0.54806 | 0.54806 | 0.0 | 80.77 Neigh | 0.051785 | 0.051785 | 0.051785 | 0.0 | 7.63 Comm | 0.020651 | 0.020651 | 0.020651 | 0.0 | 3.04 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.09 Other | | 0.05733 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559938 -389.00471 -389.00471 18.619206 43.887827 -16.072442 28.042233 -389.00471 0 1560000 -389.00472 -389.00472 1.2940081 0.88731886 0.58921214 2.4054932 -389.00472 0 1560100 -389.00472 -389.00472 0.1755132 0.054907192 -0.048536984 0.52016938 -389.00472 0 1560200 -389.00472 -389.00472 0.16730129 0.32044543 0.041099313 0.14035914 -389.00472 0 1560300 -389.00472 -389.00472 0.17792212 0.19081877 0.23665022 0.10629737 -389.00472 0 1560365 -389.00472 -389.00472 0.00052256303 0.0021866297 -0.0003119658 -0.00030697483 -389.00472 0 Loop time of 0.456188 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00471304 -389.004723991 -389.004723991 Force two-norm initial, final = 0.0663009 2.79694e-06 Force max component initial, final = 0.0532234 2.65171e-06 Final line search alpha, max atom move = 1 2.65171e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39836 | 0.39836 | 0.39836 | 0.0 | 87.32 Neigh | 0.0031228 | 0.0031228 | 0.0031228 | 0.0 | 0.68 Comm | 0.01255 | 0.01255 | 0.01255 | 0.0 | 2.75 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.10 Other | | 0.04164 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1560365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560365 -389.00347 -389.00347 -51.389487 -40.00708 -31.008294 -83.153088 -389.00347 0 1560400 -389.00362 -389.00362 11.59915 5.7407096 16.307552 12.74919 -389.00362 0 1560500 -389.00363 -389.00363 -0.067348697 -0.77474503 -0.0078059545 0.5805049 -389.00363 0 1560600 -389.00363 -389.00363 -0.2663579 -0.087936928 -0.36604491 -0.34509186 -389.00363 0 1560700 -389.00363 -389.00363 -0.23583366 -0.55401567 -0.16462296 0.011137636 -389.00363 0 1560800 -389.00363 -389.00363 0.0048521188 -0.0063479407 0.012109926 0.0087943708 -389.00363 0 1560900 -389.00363 -389.00363 0.00089717951 0.00042904211 0.0012621937 0.0010003027 -389.00363 0 1561000 -389.00363 -389.00363 0.0002002631 -0.00046996554 -0.00135542 0.0024261749 -389.00363 0 1561100 -389.00363 -389.00363 -6.9614789e-07 1.9402492e-05 -2.302267e-05 1.5317347e-06 -389.00363 0 1561200 -389.00363 -389.00363 6.0444077e-08 6.7481126e-08 4.8885128e-08 6.4965977e-08 -389.00363 0 Loop time of 0.843508 on 1 procs for 835 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 = -389.0034674 -389.003634195 -389.003634195 Force two-norm initial, final = 0.121226 1.28861e-10 Force max component initial, final = 0.100844 8.18296e-11 Final line search alpha, max atom move = 1 8.18296e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73389 | 0.73389 | 0.73389 | 0.0 | 87.00 Neigh | 0.0098922 | 0.0098922 | 0.0098922 | 0.0 | 1.17 Comm | 0.0236 | 0.0236 | 0.0236 | 0.0 | 2.80 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.10 Other | | 0.07515 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1561200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561200 -388.99957 -388.99957 -119.09816 -120.88221 -45.80465 -190.60763 -388.99957 0 1561300 -389.00038 -389.00038 -6.0635298 -8.637926 -4.4754668 -5.0771965 -389.00038 0 1561400 -389.00039 -389.00039 -2.2858782 -3.4728041 -1.4115074 -1.9733231 -389.00039 0 1561500 -389.0004 -389.0004 -3.4678094 -2.0096319 -4.8967396 -3.4970568 -389.0004 0 1561600 -389.00041 -389.00041 2.7852763 2.79918 1.3690243 4.1876246 -389.00041 0 1561700 -389.00041 -389.00041 1.0730455 0.61579591 0.93431724 1.6690234 -389.00041 0 1561800 -389.00041 -389.00041 1.0870421 1.9370675 0.66435266 0.65970631 -389.00041 0 1561900 -389.00041 -389.00041 0.67084053 0.2405168 0.44909577 1.322909 -389.00041 0 1562000 -389.00041 -389.00041 -0.028413976 -0.025152917 -0.02864083 -0.031448181 -389.00041 0 1562100 -389.00041 -389.00041 -0.00096274555 -0.00085626314 -0.0024196066 0.00038763307 -389.00041 0 1562200 -389.00041 -389.00041 -0.00013485641 -0.00012861992 0.0012064185 -0.0014823678 -389.00041 0 1562210 -389.00041 -389.00041 -0.0020085825 -0.0020507475 -0.0030226604 -0.00095233967 -389.00041 0 Loop time of 1.05632 on 1 procs for 1010 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 = -388.999571658 -389.000408764 -389.000408764 Force two-norm initial, final = 0.285572 4.6135e-06 Force max component initial, final = 0.231135 3.66423e-06 Final line search alpha, max atom move = 1 3.66423e-06 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90332 | 0.90332 | 0.90332 | 0.0 | 85.52 Neigh | 0.028918 | 0.028918 | 0.028918 | 0.0 | 2.74 Comm | 0.030003 | 0.030003 | 0.030003 | 0.0 | 2.84 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.10 Other | | 0.09287 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1562210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562210 -388.9958 -388.9958 -183.62144 -194.09677 -60.727861 -296.0397 -388.9958 0 1562300 -388.99786 -388.99786 -5.3874657 -7.2669796 0.20905037 -9.1044679 -388.99786 0 1562400 -388.99788 -388.99788 -0.62601239 0.49342831 -1.485208 -0.88625743 -388.99788 0 1562500 -388.99788 -388.99788 -0.58571409 -1.6547444 0.9781545 -1.0805524 -388.99788 0 1562600 -388.99788 -388.99788 -0.28326213 -0.1552291 -0.52904942 -0.16550786 -388.99788 0 1562700 -388.99788 -388.99788 -0.00027329656 0.00034680927 0.0022971098 -0.0034638088 -388.99788 0 1562800 -388.99788 -388.99788 0.00067120418 0.00065158774 0.00039612905 0.00096589576 -388.99788 0 1562900 -388.99788 -388.99788 -0.00012429216 -0.00020493189 -6.7325365e-05 -0.00010061924 -388.99788 0 1563000 -388.99788 -388.99788 1.9715816e-07 1.4594079e-07 2.1653463e-07 2.2899905e-07 -388.99788 0 1563077 -388.99788 -388.99788 -2.7177937e-09 -5.6260225e-09 -3.9883281e-09 1.4609695e-09 -388.99788 0 Loop time of 0.937116 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995802446 -388.997883321 -388.997883321 Force two-norm initial, final = 0.445045 2.66761e-11 Force max component initial, final = 0.358893 6.81843e-12 Final line search alpha, max atom move = 1 6.81843e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78514 | 0.78514 | 0.78514 | 0.0 | 83.78 Neigh | 0.042067 | 0.042067 | 0.042067 | 0.0 | 4.49 Comm | 0.027444 | 0.027444 | 0.027444 | 0.0 | 2.93 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.10 Other | | 0.0814 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1563077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563077 -388.99662 -388.99662 -244.44729 -256.19059 -76.836033 -400.31525 -388.99662 0 1563100 -388.99981 -388.99981 35.152523 72.945163 -34.32245 66.834855 -388.99981 0 1563200 -389.00056 -389.00056 0.18063868 1.422334 -1.0311872 0.15076928 -389.00056 0 1563300 -389.00059 -389.00059 0.28932752 -0.041433689 0.070067536 0.8393487 -389.00059 0 1563400 -389.00059 -389.00059 -0.0045089786 -0.0027894209 -0.0030485572 -0.0076889577 -389.00059 0 1563500 -389.00059 -389.00059 0.00033700156 0.00032500425 0.00031061583 0.0003753846 -389.00059 0 1563600 -389.00059 -389.00059 1.9525634e-05 2.1301447e-05 9.6346917e-06 2.7640765e-05 -389.00059 0 1563700 -389.00059 -389.00059 -7.4471007e-10 -7.3778768e-10 7.8759442e-09 -9.3722867e-09 -389.00059 0 1563800 -389.00059 -389.00059 9.2727055e-09 1.0997841e-08 1.1831638e-08 4.988638e-09 -389.00059 0 1563808 -389.00059 -389.00059 4.3698159e-09 6.0597831e-09 4.2327892e-09 2.8168755e-09 -389.00059 0 Loop time of 0.792366 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 = -388.996619456 -389.000589524 -389.000589524 Force two-norm initial, final = 0.596686 1.01465e-11 Force max component initial, final = 0.485108 7.34012e-12 Final line search alpha, max atom move = 1 7.34012e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66501 | 0.66501 | 0.66501 | 0.0 | 83.93 Neigh | 0.033562 | 0.033562 | 0.033562 | 0.0 | 4.24 Comm | 0.023344 | 0.023344 | 0.023344 | 0.0 | 2.95 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.10 Other | | 0.06954 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1563808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563808 -389.00792 -389.00792 -299.19549 -302.13909 -94.666933 -500.78045 -389.00792 0 1563900 -389.01416 -389.01416 -1.8169454 0.89899234 -4.7949874 -1.5548411 -389.01416 0 1564000 -389.01431 -389.01431 -0.57732848 -0.40305501 -0.048350445 -1.28058 -389.01431 0 1564100 -389.01431 -389.01431 0.033675378 -0.0071529414 0.022411239 0.085767837 -389.01431 0 1564200 -389.01431 -389.01431 -0.0210853 0.066148481 -0.19649571 0.067091325 -389.01431 0 1564300 -389.01431 -389.01431 0.00069341064 -0.0042667774 0.001978563 0.0043684464 -389.01431 0 1564400 -389.01431 -389.01431 1.0651462e-07 4.373495e-06 1.9230344e-06 -5.9769855e-06 -389.01431 0 1564500 -389.01431 -389.01431 3.180879e-07 3.8577559e-07 1.4251973e-08 5.5423614e-07 -389.01431 0 1564600 -389.01431 -389.01431 6.660152e-09 1.1385181e-08 8.5823645e-09 1.2910054e-11 -389.01431 0 1564645 -389.01431 -389.01431 2.3596565e-09 1.2130835e-09 4.7967105e-09 1.0691755e-09 -389.01431 0 Loop time of 0.953603 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007919983 -389.014311611 -389.014311611 Force two-norm initial, final = 0.734732 7.06478e-12 Force max component initial, final = 0.6065 5.80409e-12 Final line search alpha, max atom move = 1 5.80409e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80445 | 0.80445 | 0.80445 | 0.0 | 84.36 Neigh | 0.035201 | 0.035201 | 0.035201 | 0.0 | 3.69 Comm | 0.027478 | 0.027478 | 0.027478 | 0.0 | 2.88 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.10 Other | | 0.08535 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1564645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564645 -389.03591 -389.03591 -341.50951 -324.56247 -112.64967 -587.31637 -389.03591 0 1564700 -389.04399 -389.04399 131.67584 81.967466 154.05408 159.00598 -389.04399 0 1564800 -389.04455 -389.04455 -3.6064989 -7.7898164 0.33557996 -3.3652601 -389.04455 0 1564900 -389.04462 -389.04462 -0.68624236 -0.45992076 -0.88995864 -0.70884767 -389.04462 0 1565000 -389.04462 -389.04462 0.059924961 0.16565528 0.080432601 -0.066312996 -389.04462 0 1565100 -389.04462 -389.04462 -0.0081555784 -0.010790766 -0.013524294 -0.00015167442 -389.04462 0 1565200 -389.04462 -389.04462 0.00060480333 0.0014994238 0.0017487277 -0.0014337415 -389.04462 0 1565300 -389.04462 -389.04462 0.0025164477 0.0024759574 0.0023794635 0.0026939221 -389.04462 0 1565400 -389.04462 -389.04462 -3.7760547e-06 0.00014786455 -7.0989727e-05 -8.8202991e-05 -389.04462 0 1565500 -389.04462 -389.04462 4.023985e-07 4.1068496e-07 4.4480449e-07 3.5170604e-07 -389.04462 0 1565553 -389.04462 -389.04462 5.6347494e-08 3.6607017e-08 6.7604128e-08 6.4831338e-08 -389.04462 0 Loop time of 1.02616 on 1 procs for 908 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 = -389.035913628 -389.044617516 -389.044617516 Force two-norm initial, final = 0.844476 1.25548e-10 Force max component initial, final = 0.710772 8.17308e-11 Final line search alpha, max atom move = 1 8.17308e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85886 | 0.85886 | 0.85886 | 0.0 | 83.70 Neigh | 0.046313 | 0.046313 | 0.046313 | 0.0 | 4.51 Comm | 0.029922 | 0.029922 | 0.029922 | 0.0 | 2.92 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.10 Other | | 0.08981 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 93 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 : 1565553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565553 -389.08434 -389.08434 -361.56078 -316.82241 -126.04328 -641.81663 -389.08434 0 1565600 -389.09346 -389.09346 28.0827 35.529745 59.01251 -10.294155 -389.09346 0 1565700 -389.09416 -389.09416 -0.49612345 -0.30850365 0.25961186 -1.4394786 -389.09416 0 1565800 -389.09416 -389.09416 -0.66955937 -0.63485972 -0.64191117 -0.73190721 -389.09416 0 1565900 -389.09416 -389.09416 -0.62177371 -0.71842008 -0.58796046 -0.55894057 -389.09416 0 1566000 -389.09416 -389.09416 0.0028731943 0.0048313247 0.0017207657 0.0020674927 -389.09416 0 1566100 -389.09416 -389.09416 4.4592662e-05 3.4278297e-05 2.3263648e-05 7.6236041e-05 -389.09416 0 1566200 -389.09416 -389.09416 -1.2496169e-09 3.6511101e-10 -4.9869992e-08 4.5756031e-08 -389.09416 0 1566300 -389.09416 -389.09416 2.0110951e-08 5.3853884e-08 -1.002131e-07 1.0669206e-07 -389.09416 0 1566364 -389.09416 -389.09416 1.1709426e-09 4.3433355e-09 7.8127323e-09 -8.6432401e-09 -389.09416 0 Loop time of 0.872331 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.084336917 -389.094162035 -389.094162035 Force two-norm initial, final = 0.902904 1.5268e-11 Force max component initial, final = 0.776053 1.04516e-11 Final line search alpha, max atom move = 1 1.04516e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71754 | 0.71754 | 0.71754 | 0.0 | 82.26 Neigh | 0.054549 | 0.054549 | 0.054549 | 0.0 | 6.25 Comm | 0.02599 | 0.02599 | 0.02599 | 0.0 | 2.98 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.10 Other | | 0.07327 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 108 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 : 1566364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566364 -389.15141 -389.15141 -355.14289 -280.75769 -131.34647 -653.32452 -389.15141 0 1566400 -389.15991 -389.15991 -9.9151725 -4.9969423 -3.271205 -21.47737 -389.15991 0 1566500 -389.16062 -389.16062 -15.081509 -11.251131 -11.041762 -22.951635 -389.16062 0 1566600 -389.16066 -389.16066 -2.1134486 -2.4499545 -3.922974 0.0325827 -389.16066 0 1566700 -389.16066 -389.16066 -0.0098754857 -0.079959726 -0.0078894207 0.05822269 -389.16066 0 1566745 -389.16066 -389.16066 0.035328113 0.025726662 0.03837188 0.041885798 -389.16066 0 Loop time of 0.437172 on 1 procs for 381 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.151407744 -389.160662068 -389.160662068 Force two-norm initial, final = 0.899121 8.12274e-05 Force max component initial, final = 0.789261 5.06067e-05 Final line search alpha, max atom move = 1 5.06067e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34416 | 0.34416 | 0.34416 | 0.0 | 78.72 Neigh | 0.04245 | 0.04245 | 0.04245 | 0.0 | 9.71 Comm | 0.013783 | 0.013783 | 0.013783 | 0.0 | 3.15 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.09 Other | | 0.03632 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1566745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566745 -389.22987 -389.22987 -324.80022 -226.05655 -126.70837 -621.63573 -389.22987 0 1566800 -389.23689 -389.23689 -3.7849786 1.4971963 -8.8617134 -3.9904188 -389.23689 0 1566900 -389.23732 -389.23732 -1.2026892 -0.93993177 -2.8792774 0.2111416 -389.23732 0 1567000 -389.23733 -389.23733 6.2669861 4.3907729 8.0339584 6.3762271 -389.23733 0 1567100 -389.23733 -389.23733 0.022593281 0.06791071 -0.028429603 0.028298736 -389.23733 0 1567200 -389.23733 -389.23733 -2.7228868e-05 -2.99854e-05 -2.5980607e-05 -2.5720597e-05 -389.23733 0 1567300 -389.23733 -389.23733 -6.1356228e-09 1.1437553e-07 3.7916719e-08 -1.7069912e-07 -389.23733 0 1567379 -389.23733 -389.23733 3.8640663e-08 5.0171752e-08 -4.4228495e-09 7.0173086e-08 -389.23733 0 Loop time of 0.692006 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 = -389.229874336 -389.237328573 -389.237328573 Force two-norm initial, final = 0.837618 1.07714e-10 Force max component initial, final = 0.750364 8.47177e-11 Final line search alpha, max atom move = 1 8.47177e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57364 | 0.57364 | 0.57364 | 0.0 | 82.90 Neigh | 0.037059 | 0.037059 | 0.037059 | 0.0 | 5.36 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 2.98 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.09 Other | | 0.05991 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1567379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567379 -389.30989 -389.30989 -278.93977 -167.51067 -113.1062 -556.20244 -389.30989 0 1567400 -389.31407 -389.31407 186.38275 173.06215 176.74424 209.34187 -389.31407 0 1567500 -389.31514 -389.31514 13.570576 8.4902403 20.910201 11.311286 -389.31514 0 1567600 -389.31515 -389.31515 0.49240205 0.50121886 0.51702586 0.45896142 -389.31515 0 1567700 -389.31515 -389.31515 0.11496763 0.094020166 0.11751578 0.13336694 -389.31515 0 1567800 -389.31515 -389.31515 -0.0055130031 -0.0069256793 -0.0045918048 -0.0050215252 -389.31515 0 1567856 -389.31515 -389.31515 6.1267285e-05 -6.1083947e-05 0.00014002973 0.00010485608 -389.31515 0 Loop time of 0.55249 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309886687 -389.315148316 -389.315148316 Force two-norm initial, final = 0.735437 2.43359e-07 Force max component initial, final = 0.67092 1.68813e-07 Final line search alpha, max atom move = 1 1.68813e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44927 | 0.44927 | 0.44927 | 0.0 | 81.32 Neigh | 0.037984 | 0.037984 | 0.037984 | 0.0 | 6.88 Comm | 0.01686 | 0.01686 | 0.01686 | 0.0 | 3.05 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.10 Other | | 0.04775 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1567856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567856 -389.38201 -389.38201 -226.72562 -118.01973 -92.948895 -469.20823 -389.38201 0 1567900 -389.38497 -389.38497 -15.000033 -48.230272 20.960839 -17.730666 -389.38497 0 1568000 -389.38528 -389.38528 -1.5827589 -3.6006095 -0.0046059051 -1.1430612 -389.38528 0 1568100 -389.38528 -389.38528 -0.50252003 -1.7862921 0.45235429 -0.17362227 -389.38528 0 1568200 -389.38528 -389.38528 0.033531769 0.0099255415 0.011625221 0.079044545 -389.38528 0 1568300 -389.38528 -389.38528 0.00027584539 0.00025400709 0.00047522236 9.8306736e-05 -389.38528 0 1568362 -389.38528 -389.38528 -4.8333595e-07 -1.2864455e-06 1.0218577e-06 -1.18542e-06 -389.38528 0 Loop time of 0.578696 on 1 procs for 506 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 = -389.382005969 -389.385283601 -389.385283601 Force two-norm initial, final = 0.610878 4.36441e-09 Force max component initial, final = 0.565677 1.55008e-09 Final line search alpha, max atom move = 1 1.55008e-09 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48047 | 0.48047 | 0.48047 | 0.0 | 83.03 Neigh | 0.029448 | 0.029448 | 0.029448 | 0.0 | 5.09 Comm | 0.017255 | 0.017255 | 0.017255 | 0.0 | 2.98 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.10 Other | | 0.05086 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1568362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568362 -389.43892 -389.43892 -174.94119 -84.886263 -69.246622 -370.69069 -389.43892 0 1568400 -389.44048 -389.44048 -0.32121643 -3.3621497 1.9964427 0.40205763 -389.44048 0 1568500 -389.44068 -389.44068 -0.51088032 -0.49506857 -0.49635397 -0.54121841 -389.44068 0 1568600 -389.44068 -389.44068 -0.44371917 -0.082602131 0.40626447 -1.6548199 -389.44068 0 1568700 -389.44068 -389.44068 -0.25619789 -0.57807787 -0.094236386 -0.096279419 -389.44068 0 1568800 -389.44068 -389.44068 -0.0048252924 0.03301727 -0.021768906 -0.025724241 -389.44068 0 1568900 -389.44068 -389.44068 -8.2024908e-05 -9.3818866e-05 -6.2118978e-05 -9.0136879e-05 -389.44068 0 1569000 -389.44068 -389.44068 -7.3096e-06 2.3877046e-06 4.3207356e-05 -6.752386e-05 -389.44068 0 1569100 -389.44068 -389.44068 -4.301579e-06 -3.5196638e-06 -3.3437978e-06 -6.0412752e-06 -389.44068 0 1569200 -389.44068 -389.44068 -3.4061148e-09 -1.6794588e-08 5.0814924e-09 1.4947512e-09 -389.44068 0 1569300 -389.44068 -389.44068 6.2614814e-09 2.7255529e-09 7.1837416e-09 8.8751498e-09 -389.44068 0 1569350 -389.44068 -389.44068 1.8781868e-09 4.4875698e-11 -5.8269724e-09 1.1416657e-08 -389.44068 0 Loop time of 1.04848 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438922229 -389.440680786 -389.440680786 Force two-norm initial, final = 0.477287 1.61022e-11 Force max component initial, final = 0.446723 1.37605e-11 Final line search alpha, max atom move = 1 1.37605e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89564 | 0.89564 | 0.89564 | 0.0 | 85.42 Neigh | 0.026964 | 0.026964 | 0.026964 | 0.0 | 2.57 Comm | 0.030344 | 0.030344 | 0.030344 | 0.0 | 2.89 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.10 Other | | 0.09433 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1569350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569350 -389.47597 -389.47597 -123.3858 -63.086835 -44.606241 -262.46433 -389.47597 0 1569400 -389.47664 -389.47664 -16.363366 -11.16444 -3.9073832 -34.018275 -389.47664 0 1569500 -389.4767 -389.4767 0.020988989 -0.31797796 0.14382214 0.23712279 -389.4767 0 1569600 -389.4767 -389.4767 0.0029457553 0.014612208 0.0037545299 -0.009529472 -389.4767 0 1569700 -389.4767 -389.4767 0.0038682659 0.0015656496 0.00096797119 0.0090711771 -389.4767 0 1569800 -389.4767 -389.4767 -8.2246232e-07 4.638147e-06 -2.6912633e-06 -4.4142707e-06 -389.4767 0 1569900 -389.4767 -389.4767 3.9801407e-07 6.2392528e-07 -5.3348175e-10 5.7065042e-07 -389.4767 0 1569943 -389.4767 -389.4767 2.8811713e-09 2.4256397e-09 4.1232254e-09 2.0946488e-09 -389.4767 0 Loop time of 0.65762 on 1 procs for 593 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 = -389.475972191 -389.47670144 -389.47670144 Force two-norm initial, final = 0.335743 8.83076e-12 Force max component initial, final = 0.316206 4.96633e-12 Final line search alpha, max atom move = 1 4.96633e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55455 | 0.55455 | 0.55455 | 0.0 | 84.33 Neigh | 0.024027 | 0.024027 | 0.024027 | 0.0 | 3.65 Comm | 0.019256 | 0.019256 | 0.019256 | 0.0 | 2.93 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.09 Other | | 0.05908 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 1569943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569943 -389.49102 -389.49102 -71.73343 -43.396886 -21.581148 -150.22226 -389.49102 0 1570000 -389.49118 -389.49118 -0.71926637 1.2047472 -2.1062158 -1.2563305 -389.49118 0 1570100 -389.49119 -389.49119 -0.042332944 0.019039516 -0.036154757 -0.10988359 -389.49119 0 1570200 -389.49119 -389.49119 0.0046806071 0.025800735 -0.035611116 0.023852202 -389.49119 0 1570300 -389.49119 -389.49119 -5.4830878e-07 -0.00014842013 9.2875864e-05 5.3899337e-05 -389.49119 0 1570400 -389.49119 -389.49119 3.4415022e-09 -3.0674917e-08 2.1309832e-08 1.9689592e-08 -389.49119 0 1570500 -389.49119 -389.49119 6.6434094e-09 6.9801414e-09 7.8605285e-09 5.0895581e-09 -389.49119 0 1570520 -389.49119 -389.49119 8.4782196e-09 -1.3207585e-09 8.1998884e-09 1.8555529e-08 -389.49119 0 Loop time of 0.64062 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.491022564 -389.491193888 -389.491193888 Force two-norm initial, final = 0.191824 2.62982e-11 Force max component initial, final = 0.180946 2.2352e-11 Final line search alpha, max atom move = 1 2.2352e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53491 | 0.53491 | 0.53491 | 0.0 | 83.50 Neigh | 0.029779 | 0.029779 | 0.029779 | 0.0 | 4.65 Comm | 0.01873 | 0.01873 | 0.01873 | 0.0 | 2.92 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.10 Other | | 0.05642 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570520 -389.48452 -389.48452 -19.624802 -18.990033 -1.9913482 -37.893026 -389.48452 0 1570600 -389.48454 -389.48454 0.29321824 0.47963019 0.29719818 0.10282636 -389.48454 0 1570700 -389.48454 -389.48454 0.13745498 0.27603219 -0.066319534 0.20265228 -389.48454 0 1570800 -389.48454 -389.48454 0.039219 0.023627722 0.046379475 0.047649803 -389.48454 0 1570900 -389.48454 -389.48454 -0.025243217 -0.01852191 -0.026308581 -0.030899158 -389.48454 0 1571000 -389.48454 -389.48454 3.9304295e-05 0.00047606823 -0.00049545533 0.00013729998 -389.48454 0 1571100 -389.48454 -389.48454 4.907294e-06 8.2935336e-06 4.8718376e-06 1.5565108e-06 -389.48454 0 1571200 -389.48454 -389.48454 1.1373866e-07 2.1976621e-07 -1.3578303e-07 2.5723279e-07 -389.48454 0 1571241 -389.48454 -389.48454 -3.1781431e-08 -1.3812024e-08 -2.4198067e-08 -5.7334201e-08 -389.48454 0 Loop time of 0.767512 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 = -389.484516645 -389.48453615 -389.48453615 Force two-norm initial, final = 0.0537043 7.86424e-11 Force max component initial, final = 0.0456382 6.90539e-11 Final line search alpha, max atom move = 1 6.90539e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67079 | 0.67079 | 0.67079 | 0.0 | 87.40 Neigh | 0.0038567 | 0.0038567 | 0.0038567 | 0.0 | 0.50 Comm | 0.021061 | 0.021061 | 0.021061 | 0.0 | 2.74 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.10 Other | | 0.07084 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 1571241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571241 -389.45908 -389.45908 33.027172 14.453457 13.5058 71.122258 -389.45908 0 1571300 -389.45927 -389.45927 3.0092327 2.4189275 3.4440404 3.1647302 -389.45927 0 1571400 -389.45927 -389.45927 0.34479275 0.28610018 0.47913646 0.2691416 -389.45927 0 1571500 -389.45927 -389.45927 0.38697493 0.33211436 0.44817878 0.38063166 -389.45927 0 1571600 -389.45927 -389.45927 0.36861029 0.20523995 1.4109996 -0.51040874 -389.45927 0 1571700 -389.45927 -389.45927 0.036531491 0.041862458 0.036193616 0.031538398 -389.45927 0 1571800 -389.45927 -389.45927 -0.00054381993 -3.4723138e-05 0.0055252842 -0.0071220209 -389.45927 0 1571900 -389.45927 -389.45927 -0.00027125179 -0.00030191448 -0.00027737388 -0.00023446703 -389.45927 0 1572000 -389.45927 -389.45927 4.8992935e-05 4.8803698e-05 5.0428606e-05 4.7746502e-05 -389.45927 0 1572100 -389.45927 -389.45927 -7.9054695e-08 -8.2772869e-08 -6.0685387e-08 -9.3705828e-08 -389.45927 0 1572123 -389.45927 -389.45927 2.0296506e-10 2.8847291e-09 2.593529e-09 -4.8693629e-09 -389.45927 0 Loop time of 0.964147 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459078802 -389.45927421 -389.45927421 Force two-norm initial, final = 0.100572 8.48458e-12 Force max component initial, final = 0.0856572 5.86431e-12 Final line search alpha, max atom move = 1 5.86431e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83306 | 0.83306 | 0.83306 | 0.0 | 86.40 Neigh | 0.016463 | 0.016463 | 0.016463 | 0.0 | 1.71 Comm | 0.026847 | 0.026847 | 0.026847 | 0.0 | 2.78 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.10 Other | | 0.08664 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1572123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572123 -389.41903 -389.41903 81.794694 51.471476 24.018511 169.89409 -389.41903 0 1572200 -389.41961 -389.41961 -1.0398329 -1.2326877 -0.89855234 -0.98825858 -389.41961 0 1572300 -389.41962 -389.41962 -0.4402378 -0.41017059 -0.560997 -0.34954581 -389.41962 0 1572400 -389.41963 -389.41963 -0.97150722 -0.43397447 -1.6157689 -0.86477828 -389.41963 0 1572500 -389.41963 -389.41963 -2.9219114 -2.5062467 -6.8046343 0.54514676 -389.41963 0 1572600 -389.41963 -389.41963 -0.0028338032 0.0035268554 -0.0025763806 -0.0094518845 -389.41963 0 1572700 -389.41963 -389.41963 0.048194296 0.068884431 0.064150085 0.011548373 -389.41963 0 1572747 -389.41963 -389.41963 -0.00065813214 -0.0016996761 0.0028483532 -0.0031230735 -389.41963 0 Loop time of 0.683694 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 = -389.419026672 -389.41962808 -389.41962808 Force two-norm initial, final = 0.227922 7.76307e-06 Force max component initial, final = 0.204626 3.76128e-06 Final line search alpha, max atom move = 1 3.76128e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58509 | 0.58509 | 0.58509 | 0.0 | 85.58 Neigh | 0.017914 | 0.017914 | 0.017914 | 0.0 | 2.62 Comm | 0.019267 | 0.019267 | 0.019267 | 0.0 | 2.82 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.10 Other | | 0.06066 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1572747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572747 -389.36982 -389.36982 123.41251 87.576151 29.763404 252.89796 -389.36982 0 1572800 -389.37089 -389.37089 1.3502301 13.668668 -10.89194 1.2739625 -389.37089 0 1572900 -389.37093 -389.37093 0.10124524 -0.44125365 -0.27504595 1.0200353 -389.37093 0 1573000 -389.37093 -389.37093 0.08684282 0.11665482 0.14447994 -0.000606298 -389.37093 0 1573100 -389.37093 -389.37093 0.20416624 -0.038643499 0.54396363 0.10717859 -389.37093 0 1573199 -389.37093 -389.37093 -0.0043189872 -0.0041397737 -0.0046454631 -0.0041717249 -389.37093 0 Loop time of 0.506465 on 1 procs for 452 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369818726 -389.370934383 -389.370934383 Force two-norm initial, final = 0.337431 1.03809e-05 Force max component initial, final = 0.304641 5.59774e-06 Final line search alpha, max atom move = 1 5.59774e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41536 | 0.41536 | 0.41536 | 0.0 | 82.01 Neigh | 0.032402 | 0.032402 | 0.032402 | 0.0 | 6.40 Comm | 0.015367 | 0.015367 | 0.015367 | 0.0 | 3.03 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.09 Other | | 0.04277 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573199 -389.41926 -389.41926 -147.31481 -57.805106 -85.327372 -298.81194 -389.41926 0 1573200 -389.4193 -389.4193 55.755722 112.82937 95.707942 -41.27015 -389.4193 0 1573300 -389.42054 -389.42054 -0.53691445 -3.3413103 4.8077549 -3.0771879 -389.42054 0 1573400 -389.42055 -389.42055 -0.7138773 -0.68478391 -0.5160045 -0.94084349 -389.42055 0 1573500 -389.42055 -389.42055 -1.1204099 -0.38540197 -1.1986103 -1.7772175 -389.42055 0 1573600 -389.42055 -389.42055 0.55574243 0.42406354 0.33710288 0.90606087 -389.42055 0 1573700 -389.42055 -389.42055 0.0039143114 0.036496031 0.0063121461 -0.031065243 -389.42055 0 1573800 -389.42055 -389.42055 0.030681121 0.010149726 0.034199534 0.047694103 -389.42055 0 1573827 -389.42055 -389.42055 -0.029592813 -0.0080083987 -0.023501147 -0.057268894 -389.42055 0 Loop time of 0.696641 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 = -389.419258774 -389.420553442 -389.420553442 Force two-norm initial, final = 0.392331 8.52358e-05 Force max component initial, final = 0.360026 6.90086e-05 Final line search alpha, max atom move = 1 6.90086e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57534 | 0.57534 | 0.57534 | 0.0 | 82.59 Neigh | 0.039803 | 0.039803 | 0.039803 | 0.0 | 5.71 Comm | 0.020707 | 0.020707 | 0.020707 | 0.0 | 2.97 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.10 Other | | 0.05996 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 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 : 1573827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573827 -389.36973 -389.36973 145.98603 104.19307 34.638883 299.12612 -389.36973 0 1573900 -389.37094 -389.37094 -13.595931 -1.4784207 -35.817482 -3.491889 -389.37094 0 1574000 -389.37101 -389.37101 0.49585941 0.15135035 0.28640994 1.0498179 -389.37101 0 1574100 -389.37101 -389.37101 0.51884703 0.69602978 0.44687395 0.41363736 -389.37101 0 1574200 -389.37101 -389.37101 -0.041531095 0.17090422 -0.046384736 -0.24911276 -389.37101 0 1574300 -389.37101 -389.37101 -0.1629699 -0.14120609 -0.15856026 -0.18914334 -389.37101 0 1574400 -389.37101 -389.37101 -0.0053722957 -0.0086247872 -0.0066380728 -0.00085402694 -389.37101 0 1574500 -389.37101 -389.37101 -4.1833119e-05 0.00018796414 -1.6716843e-05 -0.00029674665 -389.37101 0 1574600 -389.37101 -389.37101 1.1832758e-08 -2.9233065e-08 4.8509264e-08 1.6222073e-08 -389.37101 0 1574700 -389.37101 -389.37101 4.2517427e-11 4.7002365e-10 1.9756069e-09 -2.3180783e-09 -389.37101 0 1574744 -389.37101 -389.37101 -4.2426124e-09 -4.3689694e-09 -4.5346627e-09 -3.8242051e-09 -389.37101 0 Loop time of 1.027 on 1 procs for 917 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369734088 -389.371014242 -389.371014242 Force two-norm initial, final = 0.395025 1.12495e-11 Force max component initial, final = 0.360317 5.46446e-12 Final line search alpha, max atom move = 1 5.46446e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8622 | 0.8622 | 0.8622 | 0.0 | 83.95 Neigh | 0.043357 | 0.043357 | 0.043357 | 0.0 | 4.22 Comm | 0.029906 | 0.029906 | 0.029906 | 0.0 | 2.91 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.09 Other | | 0.0904 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1574744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574744 -389.32041 -389.32041 168.67574 126.97902 34.323523 344.72469 -389.32041 0 1574800 -389.32195 -389.32195 -34.797035 -23.305893 -40.243909 -40.841304 -389.32195 0 1574900 -389.32202 -389.32202 0.66795564 0.75137998 0.55381342 0.69867351 -389.32202 0 1575000 -389.32202 -389.32202 -0.013678882 0.00065269885 -0.0158728 -0.025816544 -389.32202 0 1575100 -389.32202 -389.32202 -0.00086836196 0.0064981985 0.0048728604 -0.013976145 -389.32202 0 1575200 -389.32202 -389.32202 -4.3967437e-08 -7.8981559e-07 2.3229503e-07 4.2561825e-07 -389.32202 0 1575300 -389.32202 -389.32202 8.9860741e-09 2.758675e-08 2.3761087e-08 -2.4389615e-08 -389.32202 0 1575345 -389.32202 -389.32202 3.8373112e-09 1.0284069e-08 6.2887578e-09 -5.0608928e-09 -389.32202 0 Loop time of 0.681079 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.320413475 -389.322021686 -389.322021686 Force two-norm initial, final = 0.455185 1.70589e-11 Force max component initial, final = 0.415345 1.23937e-11 Final line search alpha, max atom move = 1 1.23937e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56023 | 0.56023 | 0.56023 | 0.0 | 82.26 Neigh | 0.039927 | 0.039927 | 0.039927 | 0.0 | 5.86 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 2.99 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.10 Other | | 0.05976 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1575345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575345 -389.27652 -389.27652 178.93311 138.89566 32.372425 365.53123 -389.27652 0 1575400 -389.27806 -389.27806 -52.052973 -34.912302 -73.463985 -47.782633 -389.27806 0 1575500 -389.27824 -389.27824 0.98011774 1.9599779 -0.42517929 1.4055546 -389.27824 0 1575600 -389.27824 -389.27824 0.13812433 0.20402479 0.22214996 -0.011801757 -389.27824 0 1575700 -389.27824 -389.27824 -0.358947 -0.15165004 -0.58428217 -0.3409088 -389.27824 0 1575800 -389.27824 -389.27824 -0.0067853248 -0.0066725301 -0.013430777 -0.00025266718 -389.27824 0 1575900 -389.27824 -389.27824 3.757201e-05 1.9155669e-06 0.00015996487 -4.9164407e-05 -389.27824 0 1576000 -389.27824 -389.27824 6.7564825e-08 1.3135852e-07 -6.4925081e-07 7.2058677e-07 -389.27824 0 1576100 -389.27824 -389.27824 1.425686e-09 -5.6031901e-09 -1.1339248e-09 1.1014173e-08 -389.27824 0 1576199 -389.27824 -389.27824 1.3811842e-09 8.3769632e-10 1.610886e-09 1.6949703e-09 -389.27824 0 Loop time of 0.954884 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 = -389.276524431 -389.278237362 -389.278237362 Force two-norm initial, final = 0.482101 5.91085e-12 Force max component initial, final = 0.440545 2.04254e-12 Final line search alpha, max atom move = 1 2.04254e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81454 | 0.81454 | 0.81454 | 0.0 | 85.30 Neigh | 0.026225 | 0.026225 | 0.026225 | 0.0 | 2.75 Comm | 0.027177 | 0.027177 | 0.027177 | 0.0 | 2.85 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.10 Other | | 0.08581 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576199 -389.24142 -389.24142 174.88318 136.01257 29.745985 358.89097 -389.24142 0 1576200 -389.24148 -389.24148 -85.756056 -108.38021 -175.93239 27.044438 -389.24148 0 1576300 -389.24291 -389.24291 -11.264874 -10.975406 -11.878001 -10.941215 -389.24291 0 1576400 -389.24295 -389.24295 -1.0553532 -0.15287845 -2.2135784 -0.79960278 -389.24295 0 1576500 -389.24296 -389.24296 -0.83901275 0.065706482 -0.78213219 -1.8006125 -389.24296 0 1576600 -389.24296 -389.24296 -0.05761453 -0.047272391 -0.06544523 -0.06012597 -389.24296 0 1576700 -389.24296 -389.24296 -0.0011177587 -0.001572124 -0.00070518486 -0.0010759671 -389.24296 0 1576800 -389.24296 -389.24296 -6.8139442e-07 6.1288498e-06 2.5423621e-05 -3.3596654e-05 -389.24296 0 1576900 -389.24296 -389.24296 -8.7803172e-08 9.8801254e-07 -1.0439842e-06 -2.0743784e-07 -389.24296 0 1576992 -389.24296 -389.24296 -1.7789648e-08 -1.585784e-08 -2.7551897e-08 -9.9592073e-09 -389.24296 0 Loop time of 0.885066 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241421206 -389.242955981 -389.242955981 Force two-norm initial, final = 0.471257 5.27486e-11 Force max component initial, final = 0.432685 3.32358e-11 Final line search alpha, max atom move = 1 3.32358e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74563 | 0.74563 | 0.74563 | 0.0 | 84.25 Neigh | 0.035057 | 0.035057 | 0.035057 | 0.0 | 3.96 Comm | 0.025614 | 0.025614 | 0.025614 | 0.0 | 2.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.09 Other | | 0.07779 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576992 -389.21677 -389.21677 155.27728 114.98594 26.820214 324.0257 -389.21677 0 1577000 -389.21732 -389.21732 2.3239493 8.2398517 14.661963 -15.929966 -389.21732 0 1577100 -389.21787 -389.21787 8.6908605 25.872345 -10.955354 11.155591 -389.21787 0 1577200 -389.21788 -389.21788 0.037178077 -0.22067148 -2.2240634 2.5562692 -389.21788 0 1577273 -389.21788 -389.21788 -0.011362694 -0.0039621854 0.01430868 -0.044434576 -389.21788 0 Loop time of 0.32748 on 1 procs for 281 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 = -389.216768784 -389.217882147 -389.217882147 Force two-norm initial, final = 0.420676 7.09391e-05 Force max component initial, final = 0.390781 5.35825e-05 Final line search alpha, max atom move = 1 5.35825e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25682 | 0.25682 | 0.25682 | 0.0 | 78.42 Neigh | 0.033821 | 0.033821 | 0.033821 | 0.0 | 10.33 Comm | 0.010258 | 0.010258 | 0.010258 | 0.0 | 3.13 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.02 Modify | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.08 Other | | 0.02626 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 70 Dangerous builds = 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 : 1577273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577273 -389.20275 -389.20275 122.76182 77.136832 24.244702 266.90392 -389.20275 0 1577300 -389.20324 -389.20324 12.974442 -9.484473 28.933434 19.474365 -389.20324 0 1577400 -389.20337 -389.20337 -0.095243401 0.29799481 -0.37790028 -0.20582473 -389.20337 0 1577500 -389.20337 -389.20337 -0.0012010416 0.026600726 -0.017655308 -0.012548543 -389.20337 0 1577600 -389.20337 -389.20337 0.00044254535 -0.0016844223 0.0013578203 0.0016542381 -389.20337 0 1577700 -389.20337 -389.20337 -3.5957649e-08 4.3795148e-06 2.7149561e-06 -7.2023439e-06 -389.20337 0 1577800 -389.20337 -389.20337 -2.1915656e-08 -3.1986487e-08 -1.2145692e-08 -2.161479e-08 -389.20337 0 1577866 -389.20337 -389.20337 -6.2318106e-09 -2.526695e-08 -6.6199068e-09 1.3191425e-08 -389.20337 0 Loop time of 0.675965 on 1 procs for 593 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 = -389.20274698 -389.203366188 -389.203366188 Force two-norm initial, final = 0.338883 3.69987e-11 Force max component initial, final = 0.321987 3.04873e-11 Final line search alpha, max atom move = 1 3.04873e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55844 | 0.55844 | 0.55844 | 0.0 | 82.61 Neigh | 0.038625 | 0.038625 | 0.038625 | 0.0 | 5.71 Comm | 0.019786 | 0.019786 | 0.019786 | 0.0 | 2.93 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.09 Other | | 0.05839 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1577866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577866 -389.19877 -389.19877 83.246458 29.569575 23.397596 196.7722 -389.19877 0 1577900 -389.19897 -389.19897 -19.528098 -3.6358165 -38.260021 -16.688456 -389.19897 0 1578000 -389.19901 -389.19901 -0.96703988 -1.5383937 -1.0438785 -0.3188475 -389.19901 0 1578100 -389.19901 -389.19901 -1.296805 -1.3062868 -0.69177574 -1.8923524 -389.19901 0 1578200 -389.19901 -389.19901 -0.44239502 -0.15181369 -0.37976994 -0.79560143 -389.19901 0 1578300 -389.19901 -389.19901 0.11530714 0.21709963 0.64877226 -0.51995047 -389.19901 0 1578400 -389.19901 -389.19901 0.035319211 0.14980343 -0.091317763 0.04747197 -389.19901 0 1578500 -389.19901 -389.19901 0.013291096 0.044917061 -0.009950578 0.0049068041 -389.19901 0 1578600 -389.19901 -389.19901 -0.0061211873 -0.0047303445 -0.0062856239 -0.0073475935 -389.19901 0 1578700 -389.19901 -389.19901 1.6254382e-05 1.7147983e-05 4.4913469e-05 -1.3298306e-05 -389.19901 0 1578800 -389.19901 -389.19901 1.6123098e-08 1.0728295e-08 8.2887173e-09 2.9352283e-08 -389.19901 0 1578864 -389.19901 -389.19901 6.3171904e-09 4.8828509e-09 5.1084538e-09 8.9602665e-09 -389.19901 0 Loop time of 1.10657 on 1 procs for 998 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198767575 -389.199012032 -389.199012032 Force two-norm initial, final = 0.242761 1.56411e-11 Force max component initial, final = 0.237437 1.0811e-11 Final line search alpha, max atom move = 1 1.0811e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95331 | 0.95331 | 0.95331 | 0.0 | 86.15 Neigh | 0.022764 | 0.022764 | 0.022764 | 0.0 | 2.06 Comm | 0.030679 | 0.030679 | 0.030679 | 0.0 | 2.77 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.10 Other | | 0.09851 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1578864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578864 -389.20409 -389.20409 41.536361 -20.278238 24.447447 120.43987 -389.20409 0 1578900 -389.20418 -389.20418 -0.40399325 -0.022146348 -0.40470077 -0.78513265 -389.20418 0 1579000 -389.20418 -389.20418 -1.1116211 -0.70273085 -0.49499112 -2.1371414 -389.20418 0 1579100 -389.20418 -389.20418 -0.92233308 -1.274426 -0.57616321 -0.91640998 -389.20418 0 1579200 -389.20418 -389.20418 -0.44998655 -0.1640936 -0.48480674 -0.70105932 -389.20418 0 1579300 -389.20419 -389.20419 -0.0481772 0.058973214 0.11400427 -0.31750908 -389.20419 0 1579357 -389.20419 -389.20419 0.00056123757 0.00060693294 -0.00025687172 0.0013336515 -389.20419 0 Loop time of 0.54309 on 1 procs for 493 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 = -389.20409115 -389.204185572 -389.204185572 Force two-norm initial, final = 0.152766 3.10972e-06 Force max component initial, final = 0.145352 1.60937e-06 Final line search alpha, max atom move = 1 1.60937e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46454 | 0.46454 | 0.46454 | 0.0 | 85.54 Neigh | 0.014588 | 0.014588 | 0.014588 | 0.0 | 2.69 Comm | 0.015356 | 0.015356 | 0.015356 | 0.0 | 2.83 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.09 Other | | 0.04801 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1579357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579357 -389.21798 -389.21798 2.159163 -65.132079 27.020928 44.58864 -389.21798 0 1579400 -389.21815 -389.21815 -0.73191297 -1.2211918 0.046939627 -1.0214868 -389.21815 0 1579500 -389.21815 -389.21815 -0.1021245 0.013210185 -0.1718028 -0.1477809 -389.21815 0 1579600 -389.21815 -389.21815 -0.0075338508 0.056101448 -0.05320206 -0.02550094 -389.21815 0 1579700 -389.21815 -389.21815 -0.0016080693 -0.010902505 -0.011416542 0.01749484 -389.21815 0 1579800 -389.21815 -389.21815 1.3012436e-06 -9.0075515e-06 5.7614415e-06 7.1498407e-06 -389.21815 0 1579895 -389.21815 -389.21815 -3.5043348e-07 -2.0219633e-07 -3.3950618e-07 -5.0959794e-07 -389.21815 0 Loop time of 0.562664 on 1 procs for 538 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217981722 -389.218150924 -389.218150924 Force two-norm initial, final = 0.110859 7.79688e-10 Force max component initial, final = 0.0786088 6.14998e-10 Final line search alpha, max atom move = 1 6.14998e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49221 | 0.49221 | 0.49221 | 0.0 | 87.48 Neigh | 0.0043051 | 0.0043051 | 0.0043051 | 0.0 | 0.77 Comm | 0.015409 | 0.015409 | 0.015409 | 0.0 | 2.74 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.09 Other | | 0.05012 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1579895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579895 -389.23954 -389.23954 -32.181552 -100.68705 29.613283 -25.470889 -389.23954 0 1579900 -389.23984 -389.23984 -60.47984 -21.626606 -111.20838 -48.604539 -389.23984 0 1580000 -389.23992 -389.23992 -0.91687562 -0.13467086 -2.5358261 -0.080129909 -389.23992 0 1580100 -389.23992 -389.23992 -0.51735139 -0.30467652 -1.4787878 0.23141012 -389.23992 0 1580200 -389.23992 -389.23992 -0.13630733 0.10711111 -0.28157047 -0.23446262 -389.23992 0 1580300 -389.23992 -389.23992 -0.0077025189 -0.0062372005 -0.0092873691 -0.0075829872 -389.23992 0 1580400 -389.23992 -389.23992 -0.0014289754 -0.0002787659 -0.0027822702 -0.00122589 -389.23992 0 1580500 -389.23992 -389.23992 -6.9436637e-05 1.7676395e-05 -0.00022238755 -3.5987529e-06 -389.23992 0 1580600 -389.23992 -389.23992 1.39654e-07 2.2152038e-07 2.8356008e-07 -8.6118471e-08 -389.23992 0 1580700 -389.23992 -389.23992 8.7843982e-10 4.0104713e-08 -1.0530436e-08 -2.6938957e-08 -389.23992 0 1580800 -389.23992 -389.23992 1.7049727e-09 2.8516203e-09 5.220601e-09 -2.957303e-09 -389.23992 0 1580840 -389.23992 -389.23992 -1.5423926e-09 -1.5883991e-09 -1.7277887e-09 -1.31099e-09 -389.23992 0 Loop time of 0.996076 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.23954038 -389.239921943 -389.239921943 Force two-norm initial, final = 0.14517 3.90838e-12 Force max component initial, final = 0.121518 2.08483e-12 Final line search alpha, max atom move = 1 2.08483e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87109 | 0.87109 | 0.87109 | 0.0 | 87.45 Neigh | 0.0065215 | 0.0065215 | 0.0065215 | 0.0 | 0.65 Comm | 0.027394 | 0.027394 | 0.027394 | 0.0 | 2.75 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.10 Other | | 0.0898 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580840 -389.26737 -389.26737 -59.635843 -124.4172 31.055853 -85.546183 -389.26737 0 1580900 -389.26796 -389.26796 -0.65079565 -5.710237 5.8496734 -2.0918233 -389.26796 0 1581000 -389.26798 -389.26798 -0.15949549 0.19585191 0.1586619 -0.83300029 -389.26798 0 1581100 -389.26798 -389.26798 -0.26031775 -0.03629368 -0.20482806 -0.53983152 -389.26798 0 1581200 -389.26798 -389.26798 -0.27173024 -1.1773184 -0.22948447 0.59161212 -389.26798 0 1581300 -389.26798 -389.26798 -0.042832301 -0.036255194 -0.047658568 -0.044583141 -389.26798 0 1581400 -389.26798 -389.26798 -0.00014991821 -0.00030080736 -0.00057762605 0.00042867877 -389.26798 0 1581500 -389.26798 -389.26798 5.7352143e-07 -5.4656847e-07 -4.9318758e-06 7.1990086e-06 -389.26798 0 1581600 -389.26798 -389.26798 1.5706085e-09 8.9209321e-09 -1.2524308e-09 -2.9566759e-09 -389.26798 0 1581614 -389.26798 -389.26798 1.2062737e-08 -1.3057085e-08 2.602051e-08 2.3224788e-08 -389.26798 0 Loop time of 0.827851 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.267372595 -389.267981912 -389.267981912 Force two-norm initial, final = 0.200951 6.04618e-11 Force max component initial, final = 0.150144 3.13923e-11 Final line search alpha, max atom move = 1 3.13923e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70936 | 0.70936 | 0.70936 | 0.0 | 85.69 Neigh | 0.022123 | 0.022123 | 0.022123 | 0.0 | 2.67 Comm | 0.023403 | 0.023403 | 0.023403 | 0.0 | 2.83 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.09 Other | | 0.072 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1581614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581614 -389.29927 -389.29927 -77.898266 -133.97103 31.026137 -130.7499 -389.29927 0 1581700 -389.30001 -389.30001 2.7005762 3.4989153 1.6940786 2.9087349 -389.30001 0 1581800 -389.30001 -389.30001 0.30812805 0.31030307 0.15334039 0.4607407 -389.30001 0 1581900 -389.30001 -389.30001 0.69202101 0.98689828 1.2319191 -0.14275439 -389.30001 0 1582000 -389.30001 -389.30001 -0.017537829 -0.10401487 0.0066855335 0.04471585 -389.30001 0 1582100 -389.30001 -389.30001 -0.0038384703 -0.0043211743 -0.005271342 -0.0019228946 -389.30001 0 1582200 -389.30001 -389.30001 -8.4620951e-05 -0.0003528667 0.00049191534 -0.00039291149 -389.30001 0 1582300 -389.30001 -389.30001 -3.5688992e-05 -2.2320023e-05 -5.507464e-05 -2.9672313e-05 -389.30001 0 1582400 -389.30001 -389.30001 5.5658787e-09 6.8707014e-09 -2.6770546e-08 3.6597481e-08 -389.30001 0 1582500 -389.30001 -389.30001 -1.9367841e-09 -2.671861e-10 -2.727833e-09 -2.8153332e-09 -389.30001 0 1582510 -389.30001 -389.30001 -6.7319422e-09 -8.7529761e-09 1.9514984e-09 -1.3394349e-08 -389.30001 0 Loop time of 0.944667 on 1 procs for 896 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 = -389.299269682 -389.300012761 -389.300012761 Force two-norm initial, final = 0.242812 1.9745e-11 Force max component initial, final = 0.161652 1.61617e-11 Final line search alpha, max atom move = 1 1.61617e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82231 | 0.82231 | 0.82231 | 0.0 | 87.05 Neigh | 0.011596 | 0.011596 | 0.011596 | 0.0 | 1.23 Comm | 0.02598 | 0.02598 | 0.02598 | 0.0 | 2.75 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.10 Other | | 0.08366 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1582510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582510 -389.3321 -389.3321 -84.626074 -127.65542 29.955326 -156.17813 -389.3321 0 1582600 -389.33281 -389.33281 -11.70761 -12.123093 -26.075571 3.0758346 -389.33281 0 1582700 -389.33282 -389.33282 -2.1670346 -1.8260229 -1.3002138 -3.3748669 -389.33282 0 1582800 -389.33282 -389.33282 -1.7202997 -3.2611324 -1.2063721 -0.69339454 -389.33282 0 1582900 -389.33282 -389.33282 -0.15748647 -1.0277976 -0.14342573 0.69876389 -389.33282 0 1583000 -389.33282 -389.33282 -0.032961259 -0.046996243 -0.048081856 -0.0038056776 -389.33282 0 1583100 -389.33282 -389.33282 0.0014093734 0.0014225714 0.0012678541 0.0015376945 -389.33282 0 1583200 -389.33282 -389.33282 -4.015565e-06 8.3092082e-06 -3.8317357e-06 -1.6524167e-05 -389.33282 0 1583300 -389.33282 -389.33282 -1.0386786e-08 2.3800609e-08 1.8097917e-08 -7.3058885e-08 -389.33282 0 1583324 -389.33282 -389.33282 1.0207415e-08 1.3763425e-08 1.0422133e-08 6.4366877e-09 -389.33282 0 Loop time of 0.880401 on 1 procs for 814 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 = -389.332102093 -389.332823652 -389.332823652 Force two-norm initial, final = 0.257915 3.11504e-11 Force max component initial, final = 0.188417 1.6604e-11 Final line search alpha, max atom move = 1 1.6604e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76183 | 0.76183 | 0.76183 | 0.0 | 86.53 Neigh | 0.015531 | 0.015531 | 0.015531 | 0.0 | 1.76 Comm | 0.024297 | 0.024297 | 0.024297 | 0.0 | 2.76 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.10 Other | | 0.07775 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 29 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583324 -389.36195 -389.36195 -80.219762 -108.36966 28.744229 -161.03385 -389.36195 0 1583400 -389.3625 -389.3625 -2.3419628 0.10484489 -4.27668 -2.8540534 -389.3625 0 1583500 -389.36251 -389.36251 -0.83468711 -0.96452289 -0.83296308 -0.70657535 -389.36251 0 1583600 -389.36251 -389.36251 0.10825573 0.093224083 0.1257862 0.10575692 -389.36251 0 1583700 -389.36251 -389.36251 6.9332623e-06 2.4604974e-05 9.25909e-06 -1.3064277e-05 -389.36251 0 1583800 -389.36251 -389.36251 7.7798588e-09 -1.0484068e-07 7.7140806e-11 1.2810311e-07 -389.36251 0 1583900 -389.36251 -389.36251 2.1343854e-09 1.0958102e-08 -1.385063e-09 -3.1698832e-09 -389.36251 0 1583915 -389.36251 -389.36251 -7.5249104e-09 -8.507766e-09 -1.1536492e-09 -1.2913316e-08 -389.36251 0 Loop time of 0.641865 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361948055 -389.36250728 -389.36250728 Force two-norm initial, final = 0.245635 1.92299e-11 Force max component initial, final = 0.194243 1.55768e-11 Final line search alpha, max atom move = 1 1.55768e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55136 | 0.55136 | 0.55136 | 0.0 | 85.90 Neigh | 0.015194 | 0.015194 | 0.015194 | 0.0 | 2.37 Comm | 0.017962 | 0.017962 | 0.017962 | 0.0 | 2.80 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.10 Other | | 0.05661 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1583915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583915 -389.38447 -389.38447 -65.758251 -81.089163 29.070868 -145.25646 -389.38447 0 1584000 -389.38479 -389.38479 -0.014864138 -1.8724777 3.6143749 -1.7864896 -389.38479 0 1584100 -389.38479 -389.38479 -0.43371669 -0.55479802 -0.30323013 -0.44312191 -389.38479 0 1584200 -389.38479 -389.38479 0.051513553 0.23633471 -0.38122376 0.2994297 -389.38479 0 1584300 -389.38479 -389.38479 0.0054192085 0.045642725 0.030203398 -0.059588498 -389.38479 0 1584366 -389.38479 -389.38479 -0.08503935 -0.086057747 -0.13178484 -0.037275461 -389.38479 0 Loop time of 0.458016 on 1 procs for 451 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 = -389.38447225 -389.384794816 -389.384794816 Force two-norm initial, final = 0.208871 0.000195715 Force max component initial, final = 0.175185 0.000158902 Final line search alpha, max atom move = 1 0.000158902 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39405 | 0.39405 | 0.39405 | 0.0 | 86.03 Neigh | 0.011343 | 0.011343 | 0.011343 | 0.0 | 2.48 Comm | 0.012899 | 0.012899 | 0.012899 | 0.0 | 2.82 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.10 Other | | 0.03921 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1584366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584366 -389.39544 -389.39544 -42.586443 -51.568233 33.734709 -109.9258 -389.39544 0 1584400 -389.39553 -389.39553 0.4590813 2.4367445 -4.4238262 3.3643256 -389.39553 0 1584500 -389.39555 -389.39555 1.1373225 1.2225787 0.40379194 1.7855969 -389.39555 0 1584600 -389.39555 -389.39555 1.3506395 0.91684809 0.78968567 2.3453846 -389.39555 0 1584700 -389.39555 -389.39555 0.56015325 0.92046639 -0.060364785 0.82035815 -389.39555 0 1584800 -389.39555 -389.39555 -0.0048343613 0.030869482 -0.019720476 -0.025652089 -389.39555 0 1584900 -389.39555 -389.39555 -0.0013579354 0.00014240271 -0.004631059 0.00041485025 -389.39555 0 1585000 -389.39555 -389.39555 -2.1136905e-05 -0.00010403456 4.2051192e-05 -1.4273414e-06 -389.39555 0 1585100 -389.39555 -389.39555 -1.9370963e-08 2.4155667e-07 5.0860976e-07 -8.0827932e-07 -389.39555 0 1585200 -389.39555 -389.39555 -4.3218956e-09 -2.2574014e-08 1.2143373e-08 -2.5350455e-09 -389.39555 0 1585221 -389.39555 -389.39555 1.8099131e-09 -2.1079246e-09 3.3852205e-09 4.1524434e-09 -389.39555 0 Loop time of 0.937306 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395440586 -389.395549673 -389.395549673 Force two-norm initial, final = 0.1534 1.32602e-11 Force max component initial, final = 0.132559 5.0077e-12 Final line search alpha, max atom move = 1 5.0077e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80783 | 0.80783 | 0.80783 | 0.0 | 86.19 Neigh | 0.018862 | 0.018862 | 0.018862 | 0.0 | 2.01 Comm | 0.02624 | 0.02624 | 0.02624 | 0.0 | 2.80 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.09 Other | | 0.08331 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1585221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585221 -389.39132 -389.39132 -13.54574 -26.86428 43.703007 -57.475948 -389.39132 0 1585300 -389.39135 -389.39135 0.36855912 1.0552409 -0.15323276 0.20366918 -389.39135 0 1585400 -389.39135 -389.39135 -0.016016997 -0.0072861816 -0.043491845 0.0027270349 -389.39135 0 1585500 -389.39135 -389.39135 -0.0024352447 -0.015439412 0.0049193224 0.0032143551 -389.39135 0 1585600 -389.39135 -389.39135 3.8235741e-05 -0.0352518 0.0031572417 0.032209266 -389.39135 0 1585609 -389.39135 -389.39135 -0.036498928 -0.033679582 -0.050791079 -0.025026123 -389.39135 0 Loop time of 0.418675 on 1 procs for 388 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 = -389.391317914 -389.391347569 -389.391347569 Force two-norm initial, final = 0.0942765 7.9604e-05 Force max component initial, final = 0.0693047 6.12376e-05 Final line search alpha, max atom move = 1 6.12376e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36587 | 0.36587 | 0.36587 | 0.0 | 87.39 Neigh | 0.003402 | 0.003402 | 0.003402 | 0.0 | 0.81 Comm | 0.01149 | 0.01149 | 0.01149 | 0.0 | 2.74 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.10 Other | | 0.03742 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 1585609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585609 -389.36992 -389.36992 20.397481 -7.4504345 57.949086 10.69379 -389.36992 0 1585700 -389.37012 -389.37012 0.71288148 0.41364472 0.97662382 0.74837589 -389.37012 0 1585800 -389.37012 -389.37012 -0.0049650494 -0.027007953 0.014091056 -0.0019782516 -389.37012 0 1585900 -389.37012 -389.37012 -1.3425021e-06 -5.9970275e-05 4.9107802e-05 6.8349664e-06 -389.37012 0 1586000 -389.37012 -389.37012 2.4385502e-06 2.7686083e-06 3.0528292e-06 1.4942131e-06 -389.37012 0 1586100 -389.37012 -389.37012 9.8745854e-09 4.3582893e-09 1.1810779e-08 1.3454688e-08 -389.37012 0 1586130 -389.37012 -389.37012 -4.9813555e-09 -5.6618095e-09 -1.5907222e-09 -7.6915347e-09 -389.37012 0 Loop time of 0.560326 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 = -389.36992398 -389.370116544 -389.370116544 Force two-norm initial, final = 0.0873171 1.4709e-11 Force max component initial, final = 0.0698738 9.27464e-12 Final line search alpha, max atom move = 1 9.27464e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49036 | 0.49036 | 0.49036 | 0.0 | 87.51 Neigh | 0.0034747 | 0.0034747 | 0.0034747 | 0.0 | 0.62 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 2.74 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.10 Other | | 0.05045 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1586130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586130 -389.33099 -389.33099 61.860939 14.311345 75.357415 95.914056 -389.33099 0 1586200 -389.33169 -389.33169 2.0246531 2.5986219 1.3368231 2.1385144 -389.33169 0 1586300 -389.3317 -389.3317 1.0706534 -0.019175022 2.0411833 1.1899518 -389.3317 0 1586400 -389.3317 -389.3317 1.8833516 2.2000638 0.63695136 2.8130395 -389.3317 0 1586500 -389.3317 -389.3317 -0.60176795 -2.016821 1.3080375 -1.0965203 -389.3317 0 1586600 -389.3317 -389.3317 0.018730277 0.040314319 0.012289289 0.0035872237 -389.3317 0 1586700 -389.3317 -389.3317 3.0180467e-06 -7.1277456e-05 -3.9147469e-06 8.4246343e-05 -389.3317 0 1586800 -389.3317 -389.3317 -8.5676983e-08 1.7383052e-07 -6.5167377e-07 2.2081229e-07 -389.3317 0 1586885 -389.3317 -389.3317 2.3666267e-08 2.0275743e-08 2.0898893e-08 2.9824165e-08 -389.3317 0 Loop time of 0.82689 on 1 procs for 755 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330986495 -389.331702368 -389.331702368 Force two-norm initial, final = 0.172235 6.57191e-11 Force max component initial, final = 0.115656 3.59635e-11 Final line search alpha, max atom move = 1 3.59635e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72023 | 0.72023 | 0.72023 | 0.0 | 87.10 Neigh | 0.010326 | 0.010326 | 0.010326 | 0.0 | 1.25 Comm | 0.022572 | 0.022572 | 0.022572 | 0.0 | 2.73 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.10 Other | | 0.07283 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 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 : 1586885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586885 -389.27652 -389.27652 112.71772 49.450436 93.732596 194.97012 -389.27652 0 1586900 -389.27799 -389.27799 33.919066 152.94055 -20.198414 -30.984934 -389.27799 0 1587000 -389.27823 -389.27823 3.1113375 2.2184737 4.6415171 2.4740216 -389.27823 0 1587100 -389.27824 -389.27824 0.32027723 0.28591012 0.039451113 0.63547047 -389.27824 0 1587200 -389.27824 -389.27824 0.14712893 0.028413701 0.17784208 0.23513101 -389.27824 0 1587300 -389.27824 -389.27824 0.034252388 0.020646742 0.049152923 0.032957498 -389.27824 0 1587400 -389.27824 -389.27824 0.0020319429 0.0020112653 0.0015740906 0.0025104727 -389.27824 0 1587500 -389.27824 -389.27824 -7.0915793e-05 -8.8377361e-05 -2.4510302e-05 -9.9859716e-05 -389.27824 0 1587559 -389.27824 -389.27824 -4.1832363e-05 -6.6774486e-05 -4.0362838e-05 -1.8359765e-05 -389.27824 0 Loop time of 0.763019 on 1 procs for 674 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 = -389.276515269 -389.278235302 -389.278235302 Force two-norm initial, final = 0.296156 9.73764e-08 Force max component initial, final = 0.235132 8.05583e-08 Final line search alpha, max atom move = 1 8.05583e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64256 | 0.64256 | 0.64256 | 0.0 | 84.21 Neigh | 0.031369 | 0.031369 | 0.031369 | 0.0 | 4.11 Comm | 0.021855 | 0.021855 | 0.021855 | 0.0 | 2.86 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.09 Other | | 0.06638 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1587559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587559 -389.2112 -389.2112 169.46388 97.696928 110.43651 300.25819 -389.2112 0 1587600 -389.21426 -389.21426 -4.573446 -4.6983163 -1.0428457 -7.9791758 -389.21426 0 1587700 -389.21446 -389.21446 5.8067178 3.0895699 8.1877272 6.1428563 -389.21446 0 1587800 -389.21446 -389.21446 -0.095951619 0.053950979 -0.36634762 0.024541781 -389.21446 0 1587900 -389.21446 -389.21446 5.4534375e-05 -0.00090606182 -0.00094842673 0.0020180917 -389.21446 0 1588000 -389.21446 -389.21446 -5.7086966e-07 -5.0248656e-06 -7.3253274e-06 1.0637584e-05 -389.21446 0 1588100 -389.21446 -389.21446 -4.2545039e-09 -2.0228765e-09 -8.331355e-09 -2.4092803e-09 -389.21446 0 1588111 -389.21446 -389.21446 2.9241702e-09 2.3819471e-09 3.6228144e-09 2.7677492e-09 -389.21446 0 Loop time of 0.633565 on 1 procs for 552 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 = -389.21120049 -389.214461364 -389.214461364 Force two-norm initial, final = 0.435331 6.84084e-12 Force max component initial, final = 0.362196 4.37134e-12 Final line search alpha, max atom move = 1 4.37134e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52516 | 0.52516 | 0.52516 | 0.0 | 82.89 Neigh | 0.035303 | 0.035303 | 0.035303 | 0.0 | 5.57 Comm | 0.018521 | 0.018521 | 0.018521 | 0.0 | 2.92 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.10 Other | | 0.05382 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 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 : 1588111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588111 -389.14227 -389.14227 226.49257 154.95174 122.4447 402.08127 -389.14227 0 1588200 -389.14738 -389.14738 33.611274 27.730664 13.030061 60.073099 -389.14738 0 1588300 -389.14751 -389.14751 -0.18268781 -1.8045965 1.5223431 -0.26581002 -389.14751 0 1588400 -389.14752 -389.14752 0.43196903 0.07688867 -0.15484642 1.3738648 -389.14752 0 1588500 -389.14752 -389.14752 -0.045174022 0.028435751 -0.048048437 -0.11590938 -389.14752 0 1588600 -389.14752 -389.14752 -0.027445249 -0.032642842 -0.031421165 -0.018271739 -389.14752 0 1588700 -389.14752 -389.14752 -0.006777858 -0.0033379472 -0.01853151 0.0015358834 -389.14752 0 1588800 -389.14752 -389.14752 -0.010450868 -0.01745292 -0.0064638297 -0.0074358535 -389.14752 0 1588900 -389.14752 -389.14752 -0.0025170437 0.0030964632 -0.0061667991 -0.0044807952 -389.14752 0 1589000 -389.14752 -389.14752 -1.0020212e-05 5.6760158e-06 -3.1562639e-05 -4.1740127e-06 -389.14752 0 1589100 -389.14752 -389.14752 6.9116859e-09 2.897512e-08 -1.8797554e-08 1.0557491e-08 -389.14752 0 1589117 -389.14752 -389.14752 -1.3495615e-07 -3.145301e-07 2.9848648e-07 -3.8882484e-07 -389.14752 0 Loop time of 1.14562 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.142268501 -389.147515655 -389.147515655 Force two-norm initial, final = 0.574206 7.20696e-10 Force max component initial, final = 0.485207 4.69197e-10 Final line search alpha, max atom move = 1 4.69197e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97244 | 0.97244 | 0.97244 | 0.0 | 84.88 Neigh | 0.039649 | 0.039649 | 0.039649 | 0.0 | 3.46 Comm | 0.032298 | 0.032298 | 0.032298 | 0.0 | 2.82 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.10 Other | | 0.09991 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589117 -389.07854 -389.07854 277.20459 215.84604 126.91805 488.84967 -389.07854 0 1589200 -389.08569 -389.08569 -7.1562849 -5.7152141 1.9398273 -17.693468 -389.08569 0 1589300 -389.08587 -389.08587 -5.9934257 -6.9153757 -5.6573905 -5.4075108 -389.08587 0 1589400 -389.08587 -389.08587 -0.025392099 -0.036210301 -0.0091332765 -0.03083272 -389.08587 0 1589500 -389.08587 -389.08587 0.0014371542 0.01945974 0.0032893829 -0.018437661 -389.08587 0 1589600 -389.08587 -389.08587 4.3640831e-05 -0.00044496357 -0.0003485982 0.00092448426 -389.08587 0 1589700 -389.08587 -389.08587 3.2641508e-06 1.6733614e-05 9.4607256e-06 -1.6401888e-05 -389.08587 0 1589800 -389.08587 -389.08587 1.0896229e-07 -6.4340736e-07 -4.9576619e-07 1.4660604e-06 -389.08587 0 1589900 -389.08587 -389.08587 -9.6131715e-09 5.5143439e-08 -6.7799325e-08 -1.6183628e-08 -389.08587 0 1589927 -389.08587 -389.08587 1.2934386e-07 1.6109717e-07 1.1123315e-07 1.1570125e-07 -389.08587 0 Loop time of 0.902467 on 1 procs for 810 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 = -389.078544063 -389.085873394 -389.085873394 Force two-norm initial, final = 0.696606 2.7815e-10 Force max component initial, final = 0.59023 1.9465e-10 Final line search alpha, max atom move = 1 1.9465e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75999 | 0.75999 | 0.75999 | 0.0 | 84.21 Neigh | 0.037046 | 0.037046 | 0.037046 | 0.0 | 4.10 Comm | 0.025933 | 0.025933 | 0.025933 | 0.0 | 2.87 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.10 Other | | 0.07844 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 78 Dangerous builds = 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 : 1589927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589927 -389.02853 -389.02853 313.75863 272.12673 121.98182 547.16734 -389.02853 0 1590000 -389.03705 -389.03705 -8.1207625 3.1732759 -27.550952 0.015388676 -389.03705 0 1590100 -389.03734 -389.03734 1.3273008 -5.0673418 9.0546134 -0.0053692589 -389.03734 0 1590200 -389.03734 -389.03734 0.50375805 0.52567727 0.49112751 0.49446936 -389.03734 0 1590300 -389.03734 -389.03734 -0.0068779816 -0.07350669 0.14139678 -0.088524033 -389.03734 0 1590400 -389.03734 -389.03734 -0.17269231 0.068042464 -0.39633652 -0.18978288 -389.03734 0 1590500 -389.03734 -389.03734 0.0075983222 0.0011022189 0.01326867 0.0084240775 -389.03734 0 1590600 -389.03734 -389.03734 0.063549568 0.041877094 0.085679282 0.063092328 -389.03734 0 1590614 -389.03734 -389.03734 0.048174623 0.043487051 0.056918269 0.044118548 -389.03734 0 Loop time of 0.782473 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 = -389.028525996 -389.037341402 -389.037341402 Force two-norm initial, final = 0.783951 0.000102504 Force max component initial, final = 0.661102 6.88316e-05 Final line search alpha, max atom move = 1 6.88316e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6401 | 0.6401 | 0.6401 | 0.0 | 81.80 Neigh | 0.052263 | 0.052263 | 0.052263 | 0.0 | 6.68 Comm | 0.02339 | 0.02339 | 0.02339 | 0.0 | 2.99 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.10 Other | | 0.06584 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 109 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590614 -388.99758 -388.99758 328.68053 313.59086 107.96923 564.48151 -388.99758 0 1590700 -389.00629 -389.00629 25.83788 -0.11553256 52.753088 24.876084 -389.00629 0 1590800 -389.00647 -389.00647 -1.4843047 -1.5048173 -2.6725971 -0.27549962 -389.00647 0 1590900 -389.00648 -389.00648 -1.1313329 -0.7472155 -2.014335 -0.63244815 -389.00648 0 1591000 -389.00648 -389.00648 0.069880512 0.062337681 0.060558407 0.08674545 -389.00648 0 1591100 -389.00648 -389.00648 -0.036393361 -0.05606542 -0.085549894 0.032435232 -389.00648 0 1591200 -389.00648 -389.00648 -0.12762469 -0.05610328 -0.17234739 -0.1544234 -389.00648 0 1591300 -389.00648 -389.00648 -0.00050428872 0.024854153 -0.013130804 -0.013236215 -389.00648 0 1591400 -389.00648 -389.00648 6.8131774e-05 -0.0025761223 -0.00083094029 0.0036114579 -389.00648 0 1591500 -389.00648 -389.00648 -0.00059600469 -0.00057588049 -0.00062858081 -0.00058355278 -389.00648 0 1591600 -389.00648 -389.00648 8.5799797e-09 2.9244399e-07 4.3591607e-07 -7.0262012e-07 -389.00648 0 1591700 -389.00648 -389.00648 1.9415641e-07 2.0744597e-07 1.8305152e-07 1.9197173e-07 -389.00648 0 1591721 -389.00648 -389.00648 -3.7417887e-08 -2.0913979e-08 -4.6561746e-08 -4.4777936e-08 -389.00648 0 Loop time of 1.23994 on 1 procs for 1107 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997577791 -389.006476981 -389.006476981 Force two-norm initial, final = 0.818297 9.86214e-11 Force max component initial, final = 0.682581 5.63607e-11 Final line search alpha, max atom move = 1 5.63607e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0417 | 1.0417 | 1.0417 | 0.0 | 84.01 Neigh | 0.053656 | 0.053656 | 0.053656 | 0.0 | 4.33 Comm | 0.035853 | 0.035853 | 0.035853 | 0.0 | 2.89 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.10 Other | | 0.1073 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 119 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 : 1591721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591721 -388.98558 -388.98558 316.5458 328.31823 87.108226 534.21093 -388.98558 0 1591800 -388.99279 -388.99279 0.10635327 -9.0498292 -2.5238084 11.892697 -388.99279 0 1591900 -388.99294 -388.99294 -0.00085616921 -0.51220717 -0.14096487 0.65060353 -388.99294 0 1592000 -388.99294 -388.99294 -0.65498996 -0.64681227 -0.43154733 -0.88661028 -388.99294 0 1592100 -388.99294 -388.99294 -0.2630823 -0.22315263 -0.30912186 -0.25697242 -388.99294 0 1592200 -388.99294 -388.99294 -0.00073814958 -0.00077974504 -0.0016418048 0.00020710106 -388.99294 0 1592300 -388.99294 -388.99294 -0.00016150534 -0.00043048722 -7.12483e-05 1.7219499e-05 -388.99294 0 1592400 -388.99294 -388.99294 -6.2389498e-07 -8.9965852e-07 -7.6473147e-07 -2.0729494e-07 -388.99294 0 1592500 -388.99294 -388.99294 -1.376886e-07 -6.4306569e-08 -1.5247234e-07 -1.9628688e-07 -388.99294 0 1592532 -388.99294 -388.99294 -2.3129699e-08 -4.3081073e-08 4.3842891e-08 -7.0150915e-08 -388.99294 0 Loop time of 0.934086 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985578907 -388.99294268 -388.99294268 Force two-norm initial, final = 0.787225 1.14388e-10 Force max component initial, final = 0.646534 8.48998e-11 Final line search alpha, max atom move = 1 8.48998e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77403 | 0.77403 | 0.77403 | 0.0 | 82.86 Neigh | 0.050844 | 0.050844 | 0.050844 | 0.0 | 5.44 Comm | 0.02744 | 0.02744 | 0.02744 | 0.0 | 2.94 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.10 Other | | 0.08071 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 103 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592532 -388.98737 -388.98737 278.61259 310.83264 63.368686 461.63644 -388.98737 0 1592600 -388.99211 -388.99211 5.3612246 20.18618 -0.19991761 -3.9025887 -388.99211 0 1592700 -388.99234 -388.99234 2.6265382 3.9054622 2.4028896 1.5712629 -388.99234 0 1592800 -388.99234 -388.99234 0.070470947 -0.1060806 0.12920726 0.18828618 -388.99234 0 1592900 -388.99234 -388.99234 -0.0034381271 0.0059116647 0.008871712 -0.025097758 -388.99234 0 1593000 -388.99234 -388.99234 0.00073015651 0.00085065458 0.00077069569 0.00056911925 -388.99234 0 1593100 -388.99234 -388.99234 -1.4207423e-05 -1.8281579e-05 -5.616085e-06 -1.8724604e-05 -388.99234 0 1593200 -388.99234 -388.99234 -5.4190522e-08 -7.3908213e-08 -3.2974596e-07 2.4108261e-07 -388.99234 0 1593292 -388.99234 -388.99234 -2.4222521e-09 -8.7461389e-10 -5.4561468e-09 -9.3599553e-10 -388.99234 0 Loop time of 0.84154 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987368943 -388.992341144 -388.992341144 Force two-norm initial, final = 0.693878 9.36073e-12 Force max component initial, final = 0.559144 6.61432e-12 Final line search alpha, max atom move = 1 6.61432e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69866 | 0.69866 | 0.69866 | 0.0 | 83.02 Neigh | 0.045258 | 0.045258 | 0.045258 | 0.0 | 5.38 Comm | 0.024664 | 0.024664 | 0.024664 | 0.0 | 2.93 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.09 Other | | 0.07206 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593292 -388.99599 -388.99599 221.31774 264.20467 39.867668 359.88089 -388.99599 0 1593300 -388.99748 -388.99748 88.708178 92.113832 37.897009 136.11369 -388.99748 0 1593400 -388.9987 -388.9987 0.077479596 -5.1116103 5.3807265 -0.036677411 -388.9987 0 1593500 -388.99873 -388.99873 -0.50651833 0.16616987 0.014781201 -1.7005061 -388.99873 0 1593600 -388.99873 -388.99873 -0.1028072 -0.27882938 -0.16971555 0.14012334 -388.99873 0 1593700 -388.99873 -388.99873 2.7391399e-05 1.902343e-05 4.3436584e-05 1.9714182e-05 -388.99873 0 1593800 -388.99873 -388.99873 1.2202104e-08 -7.4659979e-08 2.7021766e-09 1.0856411e-07 -388.99873 0 1593887 -388.99873 -388.99873 1.4937292e-08 4.7127872e-08 1.3680748e-08 -1.5996744e-08 -388.99873 0 Loop time of 0.657359 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995991901 -388.998726057 -388.998726057 Force two-norm initial, final = 0.553757 7.88997e-11 Force max component initial, final = 0.436178 5.71352e-11 Final line search alpha, max atom move = 1 5.71352e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54268 | 0.54268 | 0.54268 | 0.0 | 82.56 Neigh | 0.038574 | 0.038574 | 0.038574 | 0.0 | 5.87 Comm | 0.019862 | 0.019862 | 0.019862 | 0.0 | 3.02 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.10 Other | | 0.05545 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1593887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593887 -389.00558 -389.00558 153.71675 197.41117 18.275343 245.46375 -389.00558 0 1593900 -389.00639 -389.00639 45.477455 39.319003 59.467098 37.646264 -389.00639 0 1594000 -389.00675 -389.00675 0.70475355 1.1359897 0.62813827 0.35013266 -389.00675 0 1594100 -389.00675 -389.00675 0.40295675 0.57587164 0.40299386 0.23000474 -389.00675 0 1594200 -389.00675 -389.00675 0.37662099 0.75212491 0.40227357 -0.024535497 -389.00675 0 1594300 -389.00675 -389.00675 0.12151326 0.098232206 -0.040716121 0.30702371 -389.00675 0 1594400 -389.00675 -389.00675 -0.0089367401 -0.028016432 0.030883266 -0.029677055 -389.00675 0 1594500 -389.00675 -389.00675 0.1784011 0.10997262 0.28181683 0.14341384 -389.00675 0 1594600 -389.00675 -389.00675 0.0054804881 0.0042790286 0.0069708781 0.0051915574 -389.00675 0 1594700 -389.00675 -389.00675 6.5948626e-05 -0.00043827805 1.0185333e-06 0.00063510539 -389.00675 0 1594800 -389.00675 -389.00675 -4.4683745e-08 2.2125261e-07 4.2965879e-08 -3.9826972e-07 -389.00675 0 1594900 -389.00675 -389.00675 6.3424619e-09 3.1385602e-08 -2.3477634e-08 1.1119418e-08 -389.00675 0 1594931 -389.00675 -389.00675 1.7356083e-09 2.1751148e-10 3.4597667e-09 1.5295467e-09 -389.00675 0 Loop time of 1.1432 on 1 procs for 1044 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 = -389.005577003 -389.00675043 -389.00675043 Force two-norm initial, final = 0.388991 5.05806e-12 Force max component initial, final = 0.297644 4.19712e-12 Final line search alpha, max atom move = 1 4.19712e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98146 | 0.98146 | 0.98146 | 0.0 | 85.85 Neigh | 0.027083 | 0.027083 | 0.027083 | 0.0 | 2.37 Comm | 0.032126 | 0.032126 | 0.032126 | 0.0 | 2.81 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.10 Other | | 0.1012 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1594931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594931 -389.01236 -389.01236 82.331384 119.13963 -1.2225866 129.07711 -389.01236 0 1595000 -389.01265 -389.01265 6.6301578 7.9764262 -0.90251635 12.816564 -389.01265 0 1595100 -389.01266 -389.01266 -0.024163599 -0.0094024863 0.002568915 -0.065657226 -389.01266 0 1595200 -389.01266 -389.01266 -0.0025935146 -0.0020902389 -0.0039031076 -0.0017871973 -389.01266 0 1595300 -389.01266 -389.01266 -0.0049377415 -0.0041079079 -0.0056021297 -0.0051031868 -389.01266 0 1595400 -389.01266 -389.01266 0.00047384992 0.00049112449 0.00056191125 0.00036851401 -389.01266 0 1595500 -389.01266 -389.01266 4.6024104e-09 1.6373766e-08 1.1961418e-08 -1.4527953e-08 -389.01266 0 1595600 -389.01266 -389.01266 5.9227083e-10 -1.0266623e-09 -6.120285e-09 8.9237598e-09 -389.01266 0 1595662 -389.01266 -389.01266 1.194893e-09 4.8063474e-09 5.1554543e-09 -6.3771226e-09 -389.01266 0 Loop time of 0.798535 on 1 procs for 731 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 = -389.012358975 -389.012663654 -389.012663654 Force two-norm initial, final = 0.215992 1.15764e-11 Force max component initial, final = 0.156564 7.7352e-12 Final line search alpha, max atom move = 1 7.7352e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68286 | 0.68286 | 0.68286 | 0.0 | 85.51 Neigh | 0.02174 | 0.02174 | 0.02174 | 0.0 | 2.72 Comm | 0.022586 | 0.022586 | 0.022586 | 0.0 | 2.83 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.10 Other | | 0.07044 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1595662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595662 -389.01442 -389.01442 10.591689 36.240948 -18.896309 14.430427 -389.01442 0 1595700 -389.01442 -389.01442 -1.7226181 -1.7498966 -1.681943 -1.7360147 -389.01442 0 1595800 -389.01442 -389.01442 -0.17402953 -0.27372305 -0.36395767 0.11559213 -389.01442 0 1595900 -389.01442 -389.01442 -0.1264023 -0.2412704 -0.13817805 0.00024155391 -389.01442 0 1596000 -389.01442 -389.01442 -0.13430634 -0.17164468 -0.22802254 -0.0032518089 -389.01442 0 1596100 -389.01442 -389.01442 -0.00082405384 -0.00065553302 -0.00086039739 -0.0009562311 -389.01442 0 1596200 -389.01442 -389.01442 1.1987402e-05 8.346682e-07 1.7874229e-05 1.7253308e-05 -389.01442 0 1596300 -389.01442 -389.01442 6.2349333e-09 6.9829312e-09 5.2438336e-09 6.478035e-09 -389.01442 0 1596318 -389.01442 -389.01442 -1.1759345e-08 -1.981552e-08 -1.3852653e-09 -1.407725e-08 -389.01442 0 Loop time of 0.666316 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014416695 -389.014420593 -389.014420593 Force two-norm initial, final = 0.0526537 3.04866e-11 Force max component initial, final = 0.0439653 2.40383e-11 Final line search alpha, max atom move = 1 2.40383e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58517 | 0.58517 | 0.58517 | 0.0 | 87.82 Neigh | 0.0015118 | 0.0015118 | 0.0015118 | 0.0 | 0.23 Comm | 0.018029 | 0.018029 | 0.018029 | 0.0 | 2.71 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.10 Other | | 0.06079 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1596318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596318 -389.01144 -389.01144 -58.857595 -46.102197 -35.602099 -94.868487 -389.01144 0 1596400 -389.01163 -389.01163 -0.61196617 -5.7018778 3.4609416 0.40503769 -389.01163 0 1596500 -389.01163 -389.01163 0.075538221 0.13880477 -0.09375494 0.18156483 -389.01163 0 1596600 -389.01163 -389.01163 0.033603235 3.196931e-05 0.076264902 0.024512835 -389.01163 0 1596700 -389.01163 -389.01163 -0.0024965105 -0.0023440807 -0.0027323392 -0.0024131117 -389.01163 0 1596800 -389.01163 -389.01163 0.0006224005 0.00057337686 0.00063086332 0.0006629613 -389.01163 0 1596900 -389.01163 -389.01163 2.4558747e-07 3.7708339e-07 5.4575089e-08 3.0510394e-07 -389.01163 0 1597000 -389.01163 -389.01163 2.8083598e-09 9.0672016e-10 -2.0823795e-08 2.8342154e-08 -389.01163 0 1597100 -389.01163 -389.01163 4.4874019e-10 2.6590872e-10 4.9859727e-10 5.8171457e-10 -389.01163 0 1597106 -389.01163 -389.01163 3.7040476e-08 1.5692363e-08 4.9753486e-08 4.5675578e-08 -389.01163 0 Loop time of 0.855669 on 1 procs for 788 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 = -389.011444346 -389.011630219 -389.011630219 Force two-norm initial, final = 0.138082 8.43886e-11 Force max component initial, final = 0.115091 6.03518e-11 Final line search alpha, max atom move = 1 6.03518e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74264 | 0.74264 | 0.74264 | 0.0 | 86.79 Neigh | 0.011132 | 0.011132 | 0.011132 | 0.0 | 1.30 Comm | 0.023756 | 0.023756 | 0.023756 | 0.0 | 2.78 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.10 Other | | 0.0771 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1597106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597106 -389.00467 -389.00467 -126.60713 -126.05019 -52.501682 -201.26951 -389.00467 0 1597200 -389.0055 -389.0055 -5.998449 -8.9337346 -4.2028456 -4.8587667 -389.0055 0 1597300 -389.00552 -389.00552 2.5027782 3.0740288 -0.41528517 4.849591 -389.00552 0 1597400 -389.00552 -389.00552 0.97441079 2.3914471 0.35621392 0.1755714 -389.00552 0 1597500 -389.00552 -389.00552 0.22473434 0.63105915 -0.71156552 0.7547094 -389.00552 0 1597600 -389.00552 -389.00552 0.024095976 0.026663734 0.0096868711 0.035937323 -389.00552 0 1597700 -389.00552 -389.00552 0.00011191555 -9.4457962e-05 0.00013005158 0.00030015304 -389.00552 0 1597800 -389.00552 -389.00552 9.7847393e-08 9.9434173e-07 2.252629e-07 -9.2606245e-07 -389.00552 0 1597900 -389.00552 -389.00552 -3.0250478e-07 -2.812774e-07 -3.0058528e-07 -3.2565168e-07 -389.00552 0 1598000 -389.00552 -389.00552 4.9093807e-09 9.8694442e-09 2.6601706e-09 2.1985273e-09 -389.00552 0 1598007 -389.00552 -389.00552 -2.6004759e-09 -5.3782072e-09 -2.3696966e-09 -5.3523933e-11 -389.00552 0 Loop time of 1.02448 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004671337 -389.005522489 -389.005522489 Force two-norm initial, final = 0.30108 7.42653e-12 Force max component initial, final = 0.244144 6.52259e-12 Final line search alpha, max atom move = 1 6.52259e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86112 | 0.86112 | 0.86112 | 0.0 | 84.05 Neigh | 0.042329 | 0.042329 | 0.042329 | 0.0 | 4.13 Comm | 0.029678 | 0.029678 | 0.029678 | 0.0 | 2.90 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.10 Other | | 0.09019 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1598007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598007 -388.99695 -388.99695 -192.01632 -199.26495 -69.844704 -306.93932 -388.99695 0 1598100 -388.99899 -388.99899 -10.401247 -10.106887 -11.526622 -9.5702322 -388.99899 0 1598200 -388.99904 -388.99904 -0.54965688 -0.84855038 -0.77076684 -0.029653417 -388.99904 0 1598300 -388.99904 -388.99904 -0.27285289 -0.12114269 -0.05480523 -0.64261076 -388.99904 0 1598400 -388.99904 -388.99904 -0.24765045 -0.18187003 -0.46078768 -0.10029364 -388.99904 0 1598500 -388.99904 -388.99904 -0.12900503 -0.14755196 -0.29147093 0.052007806 -388.99904 0 1598600 -388.99904 -388.99904 -0.032795719 -0.021435343 -0.046506305 -0.03044551 -388.99904 0 1598700 -388.99904 -388.99904 -0.010778917 -0.0059099171 -0.010150464 -0.016276369 -388.99904 0 1598800 -388.99904 -388.99904 -0.00014631357 -0.00025421872 -0.00016096155 -2.3760438e-05 -388.99904 0 1598900 -388.99904 -388.99904 1.186462e-06 1.4624275e-06 1.2741452e-06 8.228133e-07 -388.99904 0 1598994 -388.99904 -388.99904 8.624467e-09 1.075688e-08 1.0180739e-08 4.9357819e-09 -388.99904 0 Loop time of 1.07404 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996946494 -388.99904088 -388.99904088 Force two-norm initial, final = 0.461092 1.95914e-11 Force max component initial, final = 0.372228 1.3041e-11 Final line search alpha, max atom move = 1 1.3041e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90689 | 0.90689 | 0.90689 | 0.0 | 84.44 Neigh | 0.040418 | 0.040418 | 0.040418 | 0.0 | 3.76 Comm | 0.031026 | 0.031026 | 0.031026 | 0.0 | 2.89 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.10 Other | | 0.09445 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 86 Dangerous builds = 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 : 1598994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598994 -388.9929 -388.9929 -254.82422 -262.41278 -88.610674 -413.44921 -388.9929 0 1599000 -388.99501 -388.99501 -170.8943 -121.56215 -226.77675 -164.34399 -388.99501 0 1599100 -388.99689 -388.99689 4.3336679 10.145087 8.1771989 -5.3212818 -388.99689 0 1599200 -388.99696 -388.99696 -0.69497662 -2.0909012 -0.010131008 0.016102411 -388.99696 0 1599300 -388.99696 -388.99696 -0.39191328 -0.60766464 0.23311596 -0.80119116 -388.99696 0 1599400 -388.99696 -388.99696 -0.35127255 -0.23106175 -0.63671163 -0.18604427 -388.99696 0 1599500 -388.99696 -388.99696 -0.015661783 -0.02037162 0.0011544478 -0.027768178 -388.99696 0 1599600 -388.99696 -388.99696 -4.1591557e-05 -7.2770963e-05 0.00012706172 -0.00017906543 -388.99696 0 1599700 -388.99696 -388.99696 9.5601711e-08 8.1373996e-08 6.5544052e-08 1.3988709e-07 -388.99696 0 1599800 -388.99696 -388.99696 -1.5476327e-08 -1.4153614e-08 -3.8415849e-08 6.1404816e-09 -388.99696 0 1599900 -388.99696 -388.99696 2.4005584e-09 6.9357586e-09 3.1025268e-09 -2.83661e-09 -388.99696 0 1599909 -388.99696 -388.99696 -1.7578919e-09 1.3216009e-09 -1.4480342e-09 -5.1472423e-09 -388.99696 0 Loop time of 1.0329 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992900403 -388.996958341 -388.996958341 Force two-norm initial, final = 0.616164 7.27124e-12 Force max component initial, final = 0.501188 6.23946e-12 Final line search alpha, max atom move = 1 6.23946e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86641 | 0.86641 | 0.86641 | 0.0 | 83.88 Neigh | 0.042255 | 0.042255 | 0.042255 | 0.0 | 4.09 Comm | 0.030257 | 0.030257 | 0.030257 | 0.0 | 2.93 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.09 Other | | 0.09278 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1599909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599909 -388.99892 -388.99892 -313.17314 -310.89617 -109.41315 -519.21011 -388.99892 0 1600000 -389.00535 -389.00535 24.052561 29.831167 12.109807 30.21671 -389.00535 0 1600100 -389.00565 -389.00565 -1.0729263 -4.7461684 -1.2967674 2.824157 -389.00565 0 1600200 -389.00566 -389.00566 -0.063483301 -0.075641751 0.28131778 -0.39612593 -389.00566 0 1600300 -389.00566 -389.00566 -0.74553438 -0.91776511 -0.81651646 -0.50232156 -389.00566 0 1600400 -389.00566 -389.00566 -0.086449931 -0.051912705 0.012171769 -0.21960886 -389.00566 0 1600500 -389.00566 -389.00566 -0.11844775 0.062207236 -0.2424433 -0.17510719 -389.00566 0 1600600 -389.00566 -389.00566 -0.28182779 -0.2433364 -0.27282491 -0.32932207 -389.00566 0 1600700 -389.00566 -389.00566 -0.00012606177 -0.017027121 0.0025261559 0.01412278 -389.00566 0 1600800 -389.00566 -389.00566 -5.0953429e-06 -5.6046763e-06 -1.6417765e-06 -8.0395758e-06 -389.00566 0 1600900 -389.00566 -389.00566 3.3272817e-08 1.0948718e-07 -2.1162152e-08 1.1493423e-08 -389.00566 0 1600968 -389.00566 -389.00566 2.4183678e-08 2.3220755e-08 2.6435895e-08 2.2894383e-08 -389.00566 0 Loop time of 1.16417 on 1 procs for 1059 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 = -388.998918313 -389.005661061 -389.005661061 Force two-norm initial, final = 0.761983 7.32735e-11 Force max component initial, final = 0.629021 3.19975e-11 Final line search alpha, max atom move = 1 3.19975e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98422 | 0.98422 | 0.98422 | 0.0 | 84.54 Neigh | 0.042646 | 0.042646 | 0.042646 | 0.0 | 3.66 Comm | 0.033591 | 0.033591 | 0.033591 | 0.0 | 2.89 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.10 Other | | 0.1023 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 88 Dangerous builds = 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 : 1600968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600968 -389.02229 -389.02229 -360.3229 -336.93588 -130.31306 -613.71975 -389.02229 0 1601000 -389.03007 -389.03007 -10.710354 0.2870261 -22.045061 -10.373026 -389.03007 0 1601100 -389.03178 -389.03178 -1.6010832 -3.0355311 -2.214918 0.44719943 -389.03178 0 1601200 -389.03182 -389.03182 0.74825893 2.015423 -0.018629869 0.24798362 -389.03182 0 1601300 -389.03182 -389.03182 0.61829534 1.1822495 -0.32313004 0.99576651 -389.03182 0 1601400 -389.03182 -389.03182 0.6378801 1.7956967 -0.069401948 0.18734553 -389.03182 0 1601500 -389.03182 -389.03182 0.0062405223 0.029440667 -0.0047023419 -0.0060167585 -389.03182 0 1601600 -389.03182 -389.03182 0.0054001448 -0.0097885339 0.0072171517 0.018771817 -389.03182 0 1601700 -389.03182 -389.03182 0.0006644632 -0.0010516319 0.0045940975 -0.001549076 -389.03182 0 1601800 -389.03182 -389.03182 3.2386045e-07 1.989299e-06 6.3826597e-06 -7.4003774e-06 -389.03182 0 1601877 -389.03182 -389.03182 1.5233553e-07 1.5776661e-07 1.796708e-07 1.1956918e-07 -389.03182 0 Loop time of 1.02709 on 1 procs for 909 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022286202 -389.031821414 -389.031821414 Force two-norm initial, final = 0.88321 3.24658e-10 Force max component initial, final = 0.742942 2.17269e-10 Final line search alpha, max atom move = 1 2.17269e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85274 | 0.85274 | 0.85274 | 0.0 | 83.03 Neigh | 0.054512 | 0.054512 | 0.054512 | 0.0 | 5.31 Comm | 0.030095 | 0.030095 | 0.030095 | 0.0 | 2.93 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.09 Other | | 0.08858 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1601877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601877 -389.06825 -389.06825 -385.27909 -332.39383 -146.17823 -677.2652 -389.06825 0 1601900 -389.07678 -389.07678 -20.782034 -49.185898 -38.394574 25.234371 -389.07678 0 1602000 -389.07935 -389.07935 11.186642 14.53745 4.3434726 14.679004 -389.07935 0 1602100 -389.07938 -389.07938 0.78370498 0.95225345 0.082895816 1.3159657 -389.07938 0 1602200 -389.07938 -389.07938 0.55128706 -0.091650568 1.3003178 0.44519391 -389.07938 0 1602300 -389.07938 -389.07938 0.058777418 0.096554701 0.064447453 0.015330099 -389.07938 0 1602400 -389.07938 -389.07938 -0.0002379422 -0.0051871216 0.0030149389 0.0014583561 -389.07938 0 1602500 -389.07938 -389.07938 -0.00017802922 -0.00012631527 -0.00045697628 4.9203881e-05 -389.07938 0 1602600 -389.07938 -389.07938 -0.00024981238 -0.00025959609 -0.0002568704 -0.00023297065 -389.07938 0 1602700 -389.07938 -389.07938 2.0301835e-09 2.3217796e-08 -9.4254999e-09 -7.7017451e-09 -389.07938 0 1602703 -389.07938 -389.07938 -3.9766425e-10 2.9218508e-09 1.7027807e-09 -5.8176242e-09 -389.07938 0 Loop time of 0.869846 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068247218 -389.079378308 -389.079378308 Force two-norm initial, final = 0.954153 1.56006e-11 Force max component initial, final = 0.819107 7.0365e-12 Final line search alpha, max atom move = 1 7.0365e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72509 | 0.72509 | 0.72509 | 0.0 | 83.36 Neigh | 0.044217 | 0.044217 | 0.044217 | 0.0 | 5.08 Comm | 0.025651 | 0.025651 | 0.025651 | 0.0 | 2.95 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.10 Other | | 0.07384 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602703 -389.13609 -389.13609 -381.27592 -296.31757 -152.42931 -695.08087 -389.13609 0 1602800 -389.14584 -389.14584 32.135352 24.270179 -5.0452551 77.181133 -389.14584 0 1602900 -389.14655 -389.14655 13.986428 -6.3836064 35.505412 12.837479 -389.14655 0 1603000 -389.1467 -389.1467 7.0850701 17.335425 8.672976 -4.7531904 -389.1467 0 1603100 -389.14679 -389.14679 0.57667373 0.98519026 0.21434016 0.53049078 -389.14679 0 1603200 -389.14679 -389.14679 -0.0066706824 0.029534512 -0.012568155 -0.036978404 -389.14679 0 1603300 -389.14679 -389.14679 0.041129601 0.033201564 0.055892946 0.034294294 -389.14679 0 1603400 -389.14679 -389.14679 4.0431215e-05 5.2369084e-05 3.1990208e-05 3.6934353e-05 -389.14679 0 1603500 -389.14679 -389.14679 -8.5652612e-09 7.5563421e-08 -7.2753607e-08 -2.8505597e-08 -389.14679 0 1603552 -389.14679 -389.14679 1.086981e-11 5.3535956e-09 -4.737047e-09 -5.8393909e-10 -389.14679 0 Loop time of 1.05017 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.136087578 -389.146790062 -389.146790062 Force two-norm initial, final = 0.958092 2.5359e-11 Force max component initial, final = 0.839837 6.65432e-12 Final line search alpha, max atom move = 1 6.65432e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78106 | 0.78106 | 0.78106 | 0.0 | 74.37 Neigh | 0.15059 | 0.15059 | 0.15059 | 0.0 | 14.34 Comm | 0.035339 | 0.035339 | 0.035339 | 0.0 | 3.37 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.09 Other | | 0.08207 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 313 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603552 -389.21843 -389.21843 -350.34788 -239.05698 -146.91083 -665.07583 -389.21843 0 1603600 -389.2261 -389.2261 -29.693753 -27.927184 -31.908325 -29.245751 -389.2261 0 1603700 -389.22711 -389.22711 -1.4121228 -3.2724415 -2.1626329 1.1987059 -389.22711 0 1603800 -389.22713 -389.22713 1.1078092 -0.54205452 0.21852334 3.6469588 -389.22713 0 1603900 -389.22713 -389.22713 0.40220817 0.53062682 0.36079963 0.31519805 -389.22713 0 1604000 -389.22713 -389.22713 0.15757284 0.17511899 0.098151459 0.19944808 -389.22713 0 1604100 -389.22713 -389.22713 0.10455433 0.27799417 0.045631518 -0.00996268 -389.22713 0 1604200 -389.22713 -389.22713 0.033310321 0.062351787 -0.0036343999 0.041213576 -389.22713 0 1604287 -389.22713 -389.22713 -0.016044128 -0.021164006 -0.016462253 -0.010506123 -389.22713 0 Loop time of 0.854237 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 = -389.218429524 -389.227133678 -389.227133678 Force two-norm initial, final = 0.897698 3.48957e-05 Force max component initial, final = 0.802861 2.55264e-05 Final line search alpha, max atom move = 1 2.55264e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69915 | 0.69915 | 0.69915 | 0.0 | 81.85 Neigh | 0.054204 | 0.054204 | 0.054204 | 0.0 | 6.35 Comm | 0.025893 | 0.025893 | 0.025893 | 0.0 | 3.03 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.09 Other | | 0.07408 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 112 Dangerous builds = 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 : 1604287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604287 -389.30452 -389.30452 -302.10387 -177.68624 -130.99022 -597.63514 -389.30452 0 1604300 -389.30886 -389.30886 43.811497 38.534489 36.998811 55.901191 -389.30886 0 1604400 -389.31059 -389.31059 0.40751849 -2.4866943 3.0190565 0.69019326 -389.31059 0 1604500 -389.3107 -389.3107 0.28174883 1.6569629 -1.1652657 0.35354933 -389.3107 0 1604600 -389.31071 -389.31071 0.68520373 1.3751793 0.029712312 0.65071956 -389.31071 0 1604700 -389.31071 -389.31071 0.83747272 0.45860939 0.92135185 1.1324569 -389.31071 0 1604800 -389.31071 -389.31071 0.080960552 0.13049142 0.18118239 -0.068792152 -389.31071 0 1604900 -389.31071 -389.31071 0.26318426 0.36690607 0.076665007 0.34598171 -389.31071 0 1605000 -389.31071 -389.31071 0.10928422 0.11921497 0.10783321 0.10080449 -389.31071 0 1605100 -389.31071 -389.31071 0.0020732721 -0.0031577044 0.001396598 0.0079809227 -389.31071 0 1605200 -389.31071 -389.31071 -1.5121453e-05 2.8268031e-05 -1.6691945e-05 -5.6940445e-05 -389.31071 0 1605300 -389.31071 -389.31071 4.917608e-06 5.1480383e-06 2.6451256e-06 6.95966e-06 -389.31071 0 1605400 -389.31071 -389.31071 -9.4371205e-09 -1.2867594e-08 -1.45493e-08 -8.9446712e-10 -389.31071 0 1605419 -389.31071 -389.31071 -8.3542415e-08 -1.1594399e-07 -8.4360764e-08 -5.0322486e-08 -389.31071 0 Loop time of 1.2408 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304519731 -389.310705802 -389.310705802 Force two-norm initial, final = 0.791989 1.8574e-10 Force max component initial, final = 0.720906 1.39754e-10 Final line search alpha, max atom move = 1 1.39754e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0569 | 1.0569 | 1.0569 | 0.0 | 85.18 Neigh | 0.036338 | 0.036338 | 0.036338 | 0.0 | 2.93 Comm | 0.035479 | 0.035479 | 0.035479 | 0.0 | 2.86 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.10 Other | | 0.1107 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1605419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605419 -389.38397 -389.38397 -247.12229 -126.50133 -107.84657 -507.01898 -389.38397 0 1605500 -389.38785 -389.38785 8.1955333 13.50722 24.756483 -13.677104 -389.38785 0 1605600 -389.38787 -389.38787 0.71320665 2.2817102 -0.85841883 0.71632853 -389.38787 0 1605700 -389.38787 -389.38787 0.047504914 0.010423441 0.16395142 -0.031860118 -389.38787 0 1605800 -389.38787 -389.38787 -6.5167616e-05 -0.0024469683 0.0016640034 0.00058746203 -389.38787 0 1605900 -389.38787 -389.38787 4.2121765e-05 0.00015333388 0.00031978649 -0.00034675508 -389.38787 0 1606000 -389.38787 -389.38787 -1.5942759e-06 -8.9394124e-06 -6.5158769e-06 1.0672462e-05 -389.38787 0 1606100 -389.38787 -389.38787 -5.3229641e-08 6.0285626e-08 -7.5910791e-08 -1.4406376e-07 -389.38787 0 1606200 -389.38787 -389.38787 -9.9240973e-10 4.5222291e-10 -2.3501265e-09 -1.0793256e-09 -389.38787 0 1606228 -389.38787 -389.38787 2.1467642e-10 9.5761371e-10 -5.5715655e-10 2.4357208e-10 -389.38787 0 Loop time of 0.896493 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383966389 -389.387870699 -389.387870699 Force two-norm initial, final = 0.662118 2.26805e-12 Force max component initial, final = 0.611239 1.15375e-12 Final line search alpha, max atom move = 1 1.15375e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75012 | 0.75012 | 0.75012 | 0.0 | 83.67 Neigh | 0.040072 | 0.040072 | 0.040072 | 0.0 | 4.47 Comm | 0.026526 | 0.026526 | 0.026526 | 0.0 | 2.96 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.09 Other | | 0.07879 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1606228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606228 -389.44875 -389.44875 -193.0919 -93.350335 -81.044735 -404.88062 -389.44875 0 1606300 -389.4508 -389.4508 -4.7256012 15.873892 -22.771041 -7.2796549 -389.4508 0 1606400 -389.4509 -389.4509 1.027282 2.0575828 0.11329674 0.91096655 -389.4509 0 1606500 -389.45091 -389.45091 0.97589906 0.017313103 1.8039509 1.1064332 -389.45091 0 1606600 -389.45091 -389.45091 0.42796259 0.18688692 0.72731867 0.36968219 -389.45091 0 1606700 -389.45091 -389.45091 -0.0023291581 -0.029390504 0.08165522 -0.05925219 -389.45091 0 1606800 -389.45091 -389.45091 9.9961581e-07 -4.5952078e-05 -5.2951867e-07 4.9480444e-05 -389.45091 0 1606900 -389.45091 -389.45091 -2.2950969e-08 -1.9637338e-08 6.0436097e-08 -1.0965166e-07 -389.45091 0 1606950 -389.45091 -389.45091 9.4429776e-09 -6.9324394e-08 1.1608737e-08 8.604459e-08 -389.45091 0 Loop time of 0.79829 on 1 procs for 722 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448745948 -389.450906009 -389.450906009 Force two-norm initial, final = 0.523484 2.10632e-10 Force max component initial, final = 0.487891 1.03703e-10 Final line search alpha, max atom move = 1 1.03703e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67576 | 0.67576 | 0.67576 | 0.0 | 84.65 Neigh | 0.02711 | 0.02711 | 0.02711 | 0.0 | 3.40 Comm | 0.023116 | 0.023116 | 0.023116 | 0.0 | 2.90 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.09 Other | | 0.07138 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1606950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606950 -389.49372 -389.49372 -140.07006 -73.052002 -53.418276 -293.7399 -389.49372 0 1607000 -389.49463 -389.49463 -6.3740841 -12.123405 -1.5093659 -5.4894814 -389.49463 0 1607100 -389.49468 -389.49468 -1.7166952 -1.8698425 -1.7392631 -1.5409801 -389.49468 0 1607200 -389.49468 -389.49468 -0.47291189 -0.57337422 -0.38937737 -0.45598408 -389.49468 0 1607300 -389.49468 -389.49468 -0.79869563 -1.0191409 -1.1894642 -0.18748181 -389.49468 0 1607400 -389.49468 -389.49468 -0.0001016273 -0.0002973958 -2.50543e-05 1.7568196e-05 -389.49468 0 1607401 -389.49468 -389.49468 0.00033363656 0.0035423521 -0.0008333608 -0.0017080816 -389.49468 0 Loop time of 0.500126 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.493716758 -389.494682794 -389.494682794 Force two-norm initial, final = 0.37812 4.98677e-06 Force max component initial, final = 0.35385 4.26598e-06 Final line search alpha, max atom move = 1 4.26598e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41601 | 0.41601 | 0.41601 | 0.0 | 83.18 Neigh | 0.025397 | 0.025397 | 0.025397 | 0.0 | 5.08 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 2.98 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.09 Other | | 0.04324 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 59 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607401 -389.51641 -389.51641 -87.158428 -55.116114 -27.44952 -178.90965 -389.51641 0 1607500 -389.51669 -389.51669 -0.9892288 -1.887479 -4.2901871 3.2099797 -389.51669 0 1607600 -389.51669 -389.51669 -0.53967267 -0.64895946 0.0074461778 -0.97750474 -389.51669 0 1607700 -389.51669 -389.51669 -0.51181617 -0.69938737 -0.72677409 -0.10928704 -389.51669 0 1607800 -389.51669 -389.51669 0.029959676 0.045867039 -0.010219319 0.054231307 -389.51669 0 1607900 -389.51669 -389.51669 3.5202952e-05 0.00028856264 -3.2669896e-05 -0.00015028389 -389.51669 0 1608000 -389.51669 -389.51669 6.1636589e-06 -4.8216181e-06 1.2129246e-05 1.1183349e-05 -389.51669 0 1608100 -389.51669 -389.51669 6.1824055e-07 3.4544711e-07 1.4542797e-06 5.4994859e-08 -389.51669 0 1608200 -389.51669 -389.51669 1.5785429e-09 5.1181035e-10 2.3740806e-09 1.8497376e-09 -389.51669 0 1608215 -389.51669 -389.51669 -1.5849612e-08 -2.4815663e-08 -9.8369794e-09 -1.2896193e-08 -389.51669 0 Loop time of 0.864623 on 1 procs for 814 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 = -389.516412541 -389.51669326 -389.51669326 Force two-norm initial, final = 0.230896 3.74311e-11 Force max component initial, final = 0.215475 2.98827e-11 Final line search alpha, max atom move = 1 2.98827e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74246 | 0.74246 | 0.74246 | 0.0 | 85.87 Neigh | 0.019855 | 0.019855 | 0.019855 | 0.0 | 2.30 Comm | 0.024484 | 0.024484 | 0.024484 | 0.0 | 2.83 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.10 Other | | 0.07684 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1608215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608215 -389.51697 -389.51697 -32.261176 -29.511178 -4.5426968 -62.729654 -389.51697 0 1608300 -389.51699 -389.51699 0.061458963 1.1824684 -0.47355488 -0.52453661 -389.51699 0 1608400 -389.51699 -389.51699 0.00050341812 -0.00044269921 0.0011709964 0.00078195721 -389.51699 0 1608500 -389.51699 -389.51699 1.1639152e-06 -0.00015885677 6.1227578e-05 0.00010112094 -389.51699 0 1608600 -389.51699 -389.51699 4.0262149e-07 5.0272003e-07 1.5972999e-06 -8.9215549e-07 -389.51699 0 1608700 -389.51699 -389.51699 -4.5510827e-09 -3.3058867e-08 1.052825e-08 8.8773698e-09 -389.51699 0 1608800 -389.51699 -389.51699 -2.2439478e-10 1.1537736e-09 -3.5936514e-10 -1.4675928e-09 -389.51699 0 1608832 -389.51699 -389.51699 1.071882e-09 1.4981703e-09 9.5776586e-10 7.597099e-10 -389.51699 0 Loop time of 0.653491 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.516969203 -389.516989769 -389.516989769 Force two-norm initial, final = 0.0840618 2.82548e-12 Force max component initial, final = 0.0755404 1.80407e-12 Final line search alpha, max atom move = 1 1.80407e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56796 | 0.56796 | 0.56796 | 0.0 | 86.91 Neigh | 0.0072916 | 0.0072916 | 0.0072916 | 0.0 | 1.12 Comm | 0.018281 | 0.018281 | 0.018281 | 0.0 | 2.80 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.10 Other | | 0.05917 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 1608832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608832 -389.49771 -389.49771 22.622108 4.7480447 13.685607 49.432673 -389.49771 0 1608900 -389.49782 -389.49782 2.1825073 1.6320975 2.4099969 2.5054275 -389.49782 0 1609000 -389.49782 -389.49782 0.29523133 0.34869876 0.64471688 -0.10772165 -389.49782 0 1609100 -389.49782 -389.49782 0.32838279 0.86243912 -0.054957138 0.1776664 -389.49782 0 1609200 -389.49782 -389.49782 -0.022668932 -0.31718899 0.075085348 0.17409685 -389.49782 0 1609300 -389.49782 -389.49782 -0.0031416177 -0.007585537 -0.019389205 0.017549889 -389.49782 0 1609400 -389.49782 -389.49782 -9.5493873e-06 -0.0003336492 0.00034104863 -3.604759e-05 -389.49782 0 1609500 -389.49782 -389.49782 4.7700251e-06 9.8993353e-06 -3.3688813e-06 7.7796213e-06 -389.49782 0 1609600 -389.49782 -389.49782 -5.5943136e-09 3.2077123e-09 -7.2937725e-09 -1.2696881e-08 -389.49782 0 1609700 -389.49782 -389.49782 4.0747083e-09 3.534056e-09 3.7332911e-09 4.9567778e-09 -389.49782 0 1609737 -389.49782 -389.49782 -1.8595498e-09 -2.7049092e-10 -2.6193992e-09 -2.6887593e-09 -389.49782 0 Loop time of 0.991227 on 1 procs for 905 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 = -389.497714352 -389.497816609 -389.497816609 Force two-norm initial, final = 0.0712008 4.71157e-12 Force max component initial, final = 0.0595253 3.23765e-12 Final line search alpha, max atom move = 1 3.23765e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86768 | 0.86768 | 0.86768 | 0.0 | 87.54 Neigh | 0.005197 | 0.005197 | 0.005197 | 0.0 | 0.52 Comm | 0.02708 | 0.02708 | 0.02708 | 0.0 | 2.73 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.09 Other | | 0.09015 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1609737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609737 -389.46274 -389.46274 72.682047 41.287122 25.923569 150.83545 -389.46274 0 1609800 -389.46315 -389.46315 0.927236 -9.0474788 5.226317 6.6028697 -389.46315 0 1609900 -389.46317 -389.46317 -0.58118499 -0.4810369 -0.40438533 -0.85813275 -389.46317 0 1610000 -389.46317 -389.46317 -0.25445213 -0.23602006 -0.16400147 -0.36333486 -389.46317 0 1610100 -389.46317 -389.46317 -0.02944792 -1.0922174 1.6097681 -0.60589443 -389.46317 0 1610200 -389.46317 -389.46317 -0.0093474172 0.038428647 -0.055709893 -0.010761006 -389.46317 0 1610300 -389.46317 -389.46317 -0.0085247053 0.013087862 -0.043782212 0.0051202332 -389.46317 0 1610400 -389.46317 -389.46317 -0.00044233691 0.00058060764 -0.0014889904 -0.00041862801 -389.46317 0 1610500 -389.46317 -389.46317 2.5098506e-06 -7.413657e-05 -5.9500185e-05 0.00014116631 -389.46317 0 1610600 -389.46317 -389.46317 -1.5656765e-07 -1.580681e-07 -1.1895613e-07 -1.9267872e-07 -389.46317 0 1610627 -389.46317 -389.46317 3.1395903e-09 1.9348615e-09 -9.496363e-10 8.4335458e-09 -389.46317 0 Loop time of 0.928801 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462743215 -389.463166322 -389.463166322 Force two-norm initial, final = 0.200607 1.3124e-11 Force max component initial, final = 0.181638 1.01552e-11 Final line search alpha, max atom move = 1 1.01552e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79848 | 0.79848 | 0.79848 | 0.0 | 85.97 Neigh | 0.021573 | 0.021573 | 0.021573 | 0.0 | 2.32 Comm | 0.026157 | 0.026157 | 0.026157 | 0.0 | 2.82 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.09 Other | | 0.08156 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610627 -389.41733 -389.41733 114.78763 75.802481 32.47715 236.08325 -389.41733 0 1610700 -389.41817 -389.41817 -16.091199 -12.752896 -16.625718 -18.894982 -389.41817 0 1610800 -389.4182 -389.4182 -0.66399422 -1.8287237 0.59246769 -0.75572661 -389.4182 0 1610900 -389.4182 -389.4182 -0.28553623 -0.35705587 -0.23733943 -0.26221338 -389.4182 0 1611000 -389.4182 -389.4182 -0.20083908 -0.26587027 -0.160001 -0.17664597 -389.4182 0 1611100 -389.4182 -389.4182 0.00018394308 0.001046172 -5.3860169e-05 -0.00044048256 -389.4182 0 1611147 -389.4182 -389.4182 -1.3696713e-06 2.0731317e-07 -2.0510811e-06 -2.2652461e-06 -389.4182 0 Loop time of 0.586865 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 = -389.41733332 -389.418196578 -389.418196578 Force two-norm initial, final = 0.312042 1.30272e-08 Force max component initial, final = 0.284328 2.7279e-09 Final line search alpha, max atom move = 1 2.7279e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4929 | 0.4929 | 0.4929 | 0.0 | 83.99 Neigh | 0.025024 | 0.025024 | 0.025024 | 0.0 | 4.26 Comm | 0.0169 | 0.0169 | 0.0169 | 0.0 | 2.88 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.09 Other | | 0.05139 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 51 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611147 -389.4638 -389.4638 -131.65052 -51.847131 -75.052714 -268.05171 -389.4638 0 1611200 -389.46474 -389.46474 3.925937 12.14717 -4.1060722 3.7367134 -389.46474 0 1611300 -389.4648 -389.4648 0.95451915 1.1921311 0.75444462 0.91698174 -389.4648 0 1611400 -389.4648 -389.4648 -0.26600677 -0.30225863 -0.18847183 -0.30728983 -389.4648 0 1611500 -389.4648 -389.4648 8.1408013e-05 0.0053244503 -0.0020957381 -0.0029844881 -389.4648 0 1611600 -389.4648 -389.4648 6.8933928e-06 -0.00014217991 -4.2533235e-05 0.00020539332 -389.4648 0 1611700 -389.4648 -389.4648 1.5537127e-07 5.5399159e-07 1.7475141e-07 -2.6262919e-07 -389.4648 0 1611800 -389.4648 -389.4648 6.5885395e-08 1.1798067e-08 -7.934898e-08 2.652071e-07 -389.4648 0 1611893 -389.4648 -389.4648 2.9282008e-09 2.3686518e-09 4.1380905e-09 2.2778603e-09 -389.4648 0 Loop time of 0.819129 on 1 procs for 746 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 = -389.463799256 -389.464795687 -389.464795687 Force two-norm initial, final = 0.35138 1.13732e-11 Force max component initial, final = 0.322889 4.98334e-12 Final line search alpha, max atom move = 1 4.98334e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68996 | 0.68996 | 0.68996 | 0.0 | 84.23 Neigh | 0.032782 | 0.032782 | 0.032782 | 0.0 | 4.00 Comm | 0.023794 | 0.023794 | 0.023794 | 0.0 | 2.90 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.09 Other | | 0.0717 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1611893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611893 -389.41673 -389.41673 139.93051 93.021432 39.584441 287.18566 -389.41673 0 1611900 -389.41733 -389.41733 -7.7302777 -4.3963935 -4.0189917 -14.775448 -389.41733 0 1612000 -389.41777 -389.41777 4.017557 2.507932 4.871075 4.6736639 -389.41777 0 1612100 -389.41778 -389.41778 0.20734644 -0.12999008 0.16269577 0.58933363 -389.41778 0 1612200 -389.41778 -389.41778 0.35223699 0.44930416 0.012475514 0.59493129 -389.41778 0 1612300 -389.41778 -389.41778 -0.13488142 -0.15949819 -0.16774468 -0.077401378 -389.41778 0 1612400 -389.41778 -389.41778 -0.013596491 -0.015087712 -0.019421062 -0.0062806989 -389.41778 0 1612500 -389.41778 -389.41778 -0.0058832503 0.023834769 -0.0054121129 -0.036072407 -389.41778 0 1612600 -389.41778 -389.41778 -0.00036111458 -0.001129277 0.00066479394 -0.00061886064 -389.41778 0 1612700 -389.41778 -389.41778 7.0342408e-06 5.7894242e-06 5.2744276e-06 1.0038871e-05 -389.41778 0 1612800 -389.41778 -389.41778 -1.6110421e-08 -1.1378151e-08 -1.389962e-08 -2.3053491e-08 -389.41778 0 1612833 -389.41778 -389.41778 2.3187764e-08 1.2937869e-08 7.0987509e-08 -1.4362085e-08 -389.41778 0 Loop time of 1.04254 on 1 procs for 940 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416725874 -389.417780543 -389.417780543 Force two-norm initial, final = 0.37621 9.57604e-11 Force max component initial, final = 0.345865 8.55229e-11 Final line search alpha, max atom move = 1 8.55229e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88118 | 0.88118 | 0.88118 | 0.0 | 84.52 Neigh | 0.038392 | 0.038392 | 0.038392 | 0.0 | 3.68 Comm | 0.030129 | 0.030129 | 0.030129 | 0.0 | 2.89 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.10 Other | | 0.09166 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1612833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612833 -389.36877 -389.36877 162.41455 113.98422 38.86236 334.39708 -389.36877 0 1612900 -389.37008 -389.37008 0.61184076 -3.3543115 4.9183237 0.27151012 -389.37008 0 1613000 -389.37013 -389.37013 -0.38484141 -2.6535208 -0.84750159 2.3464981 -389.37013 0 1613100 -389.37013 -389.37013 -0.021997146 -0.56981135 1.0014872 -0.49766727 -389.37013 0 1613200 -389.37013 -389.37013 -0.0016289847 0.00057227893 -0.004276554 -0.001182679 -389.37013 0 1613300 -389.37013 -389.37013 2.1495044e-05 0.00026215941 0.00035037627 -0.00054805054 -389.37013 0 1613400 -389.37013 -389.37013 -9.1415417e-06 -8.8204612e-06 -1.0397219e-05 -8.2069446e-06 -389.37013 0 1613500 -389.37013 -389.37013 3.1343833e-08 1.3358217e-07 7.8213694e-08 -1.1776437e-07 -389.37013 0 1613561 -389.37013 -389.37013 1.4714195e-08 1.0784444e-08 1.7017072e-08 1.634107e-08 -389.37013 0 Loop time of 0.809035 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368768563 -389.370128875 -389.370128875 Force two-norm initial, final = 0.437402 3.83505e-11 Force max component initial, final = 0.402813 2.0508e-11 Final line search alpha, max atom move = 1 2.0508e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67879 | 0.67879 | 0.67879 | 0.0 | 83.90 Neigh | 0.034613 | 0.034613 | 0.034613 | 0.0 | 4.28 Comm | 0.023757 | 0.023757 | 0.023757 | 0.0 | 2.94 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.10 Other | | 0.07092 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1613561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613561 -389.3251 -389.3251 173.16007 124.91818 36.428511 358.1335 -389.3251 0 1613600 -389.32644 -389.32644 21.243901 48.414268 63.360586 -48.043149 -389.32644 0 1613700 -389.32658 -389.32658 0.31369766 -0.79838793 1.0070591 0.73242178 -389.32658 0 1613800 -389.32658 -389.32658 0.64280945 1.1760515 0.45558705 0.29678979 -389.32658 0 1613900 -389.32659 -389.32659 0.20361408 0.48544718 -0.051844518 0.17723956 -389.32659 0 1614000 -389.32659 -389.32659 -0.36176714 -0.44188232 -0.29432532 -0.34909379 -389.32659 0 1614100 -389.32659 -389.32659 -0.095140187 -0.091375303 -0.10050849 -0.093536774 -389.32659 0 1614200 -389.32659 -389.32659 -0.014941441 -0.016012258 -0.011845555 -0.016966511 -389.32659 0 1614300 -389.32659 -389.32659 -0.0010672909 -0.0013050479 -0.0011381059 -0.00075871884 -389.32659 0 1614400 -389.32659 -389.32659 -2.098438e-05 -1.6760373e-05 -2.2425637e-05 -2.3767129e-05 -389.32659 0 1614489 -389.32659 -389.32659 1.6169043e-07 1.5749838e-07 -1.3197818e-07 4.5955109e-07 -389.32659 0 Loop time of 1.05733 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325102009 -389.326585702 -389.326585702 Force two-norm initial, final = 0.467292 6.36515e-10 Force max component initial, final = 0.431523 5.53646e-10 Final line search alpha, max atom move = 1 5.53646e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89346 | 0.89346 | 0.89346 | 0.0 | 84.50 Neigh | 0.039126 | 0.039126 | 0.039126 | 0.0 | 3.70 Comm | 0.030316 | 0.030316 | 0.030316 | 0.0 | 2.87 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.09 Other | | 0.09328 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1614489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614489 -389.2893 -389.2893 170.40284 122.24484 33.164135 355.79955 -389.2893 0 1614500 -389.29016 -389.29016 48.338022 -11.941972 -6.1799989 163.13604 -389.29016 0 1614600 -389.29066 -389.29066 -0.90097252 -1.9230595 -2.3877229 1.6078648 -389.29066 0 1614700 -389.29066 -389.29066 0.98420435 -0.66746269 0.6889371 2.9311386 -389.29066 0 1614800 -389.29066 -389.29066 0.077035249 0.32481919 0.035991139 -0.12970458 -389.29066 0 1614900 -389.29066 -389.29066 0.0011173227 -0.0067310946 0.011930951 -0.0018478882 -389.29066 0 1615000 -389.29066 -389.29066 3.2785305e-05 0.00012901879 -0.00017646958 0.00014580671 -389.29066 0 1615100 -389.29066 -389.29066 8.0702498e-08 2.5909292e-07 -5.4858873e-08 3.7873442e-08 -389.29066 0 1615134 -389.29066 -389.29066 3.9463753e-09 5.3043047e-10 4.3843937e-10 1.0870256e-08 -389.29066 0 Loop time of 0.693027 on 1 procs for 645 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 = -389.289298414 -389.290664757 -389.290664757 Force two-norm initial, final = 0.461656 3.73866e-11 Force max component initial, final = 0.42884 1.30999e-11 Final line search alpha, max atom move = 1 1.30999e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58063 | 0.58063 | 0.58063 | 0.0 | 83.78 Neigh | 0.032332 | 0.032332 | 0.032332 | 0.0 | 4.67 Comm | 0.019979 | 0.019979 | 0.019979 | 0.0 | 2.88 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.10 Other | | 0.05929 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 63 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 : 1615134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615134 -389.26335 -389.26335 152.89914 102.77126 29.418688 326.50746 -389.26335 0 1615200 -389.2643 -389.2643 -2.0205564 -0.53251912 -8.0145418 2.4853916 -389.2643 0 1615300 -389.26438 -389.26438 -0.27574609 -0.34728028 -0.2372791 -0.24267889 -389.26438 0 1615400 -389.26438 -389.26438 0.017008138 0.018072532 -0.073914298 0.10686618 -389.26438 0 1615500 -389.26438 -389.26438 -0.035554358 -0.031115805 -0.038543404 -0.037003865 -389.26438 0 1615600 -389.26438 -389.26438 0.00024423089 -0.0047302573 0.00017697882 0.0052859712 -389.26438 0 1615700 -389.26438 -389.26438 -0.00040968157 -0.00034745787 -4.6543899e-05 -0.00083504294 -389.26438 0 1615800 -389.26438 -389.26438 8.3838959e-06 5.5227325e-06 1.05658e-05 9.0631555e-06 -389.26438 0 1615900 -389.26438 -389.26438 -1.6542137e-08 1.8306675e-09 -3.786873e-08 -1.358835e-08 -389.26438 0 1615918 -389.26438 -389.26438 -9.2622319e-10 -2.0989284e-09 -4.0804178e-09 3.4006766e-09 -389.26438 0 Loop time of 0.922732 on 1 procs for 784 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263351085 -389.264382714 -389.264382714 Force two-norm initial, final = 0.418606 9.85955e-12 Force max component initial, final = 0.393655 4.92194e-12 Final line search alpha, max atom move = 1 4.92194e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77659 | 0.77659 | 0.77659 | 0.0 | 84.16 Neigh | 0.036201 | 0.036201 | 0.036201 | 0.0 | 3.92 Comm | 0.026492 | 0.026492 | 0.026492 | 0.0 | 2.87 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.10 Other | | 0.08239 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 68 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 : 1615918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615918 -389.24779 -389.24779 123.67241 68.463568 26.324845 276.22882 -389.24779 0 1616000 -389.24839 -389.24839 -8.7725064 -9.0313667 -5.2298783 -12.056274 -389.24839 0 1616100 -389.24841 -389.24841 -0.1736627 -1.5213162 0.046502891 0.95382521 -389.24841 0 1616200 -389.24841 -389.24841 -0.18587533 -0.23387687 -0.093643593 -0.23010553 -389.24841 0 1616300 -389.24841 -389.24841 -0.083449389 -0.10474059 -0.0015887188 -0.14401886 -389.24841 0 1616400 -389.24841 -389.24841 2.7564304e-05 0.00041410468 -0.00057701596 0.00024560419 -389.24841 0 1616437 -389.24841 -389.24841 0.00017064147 4.1146597e-05 0.00029258602 0.0001781918 -389.24841 0 Loop time of 0.567773 on 1 procs for 519 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 = -389.247792071 -389.248409961 -389.248409961 Force two-norm initial, final = 0.347052 6.35086e-07 Force max component initial, final = 0.33313 3.5299e-07 Final line search alpha, max atom move = 1 3.5299e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47675 | 0.47675 | 0.47675 | 0.0 | 83.97 Neigh | 0.025231 | 0.025231 | 0.025231 | 0.0 | 4.44 Comm | 0.016425 | 0.016425 | 0.016425 | 0.0 | 2.89 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.10 Other | | 0.04871 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 52 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 : 1616437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616437 -389.2423 -389.2423 88.409455 26.418248 25.711398 213.09872 -389.2423 0 1616500 -389.24256 -389.24256 3.6630001 11.055626 -2.0047515 1.9381263 -389.24256 0 1616600 -389.24258 -389.24258 0.71231827 0.56772754 0.99104305 0.57818424 -389.24258 0 1616700 -389.24258 -389.24258 0.38177947 0.11885695 0.46067776 0.56580369 -389.24258 0 1616800 -389.24258 -389.24258 0.0082591344 -0.037384834 0.046996628 0.01516561 -389.24258 0 1616881 -389.24258 -389.24258 -0.0003893038 0.00015422526 0.0020902449 -0.0034123815 -389.24258 0 Loop time of 0.502151 on 1 procs for 444 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 = -389.242300932 -389.24258374 -389.24258374 Force two-norm initial, final = 0.261976 1.58647e-05 Force max component initial, final = 0.257054 4.11579e-06 Final line search alpha, max atom move = 1 4.11579e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42205 | 0.42205 | 0.42205 | 0.0 | 84.05 Neigh | 0.021276 | 0.021276 | 0.021276 | 0.0 | 4.24 Comm | 0.014679 | 0.014679 | 0.014679 | 0.0 | 2.92 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.10 Other | | 0.04358 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1616881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616881 -389.24621 -389.24621 50.653177 -18.006019 26.749241 143.21631 -389.24621 0 1616900 -389.24629 -389.24629 28.798569 22.526314 18.792577 45.076816 -389.24629 0 1617000 -389.24633 -389.24633 -0.32267851 1.2878313 -1.5917365 -0.66413034 -389.24633 0 1617100 -389.24633 -389.24633 0.22376524 0.30893876 0.16024103 0.20211593 -389.24633 0 1617200 -389.24633 -389.24633 0.014204753 -0.1082638 0.19581779 -0.044939733 -389.24633 0 1617300 -389.24633 -389.24633 0.00024284133 0.008758372 -0.0005680189 -0.0074618291 -389.24633 0 1617400 -389.24633 -389.24633 -3.8001012e-05 -2.3481833e-05 -4.7631897e-05 -4.2889305e-05 -389.24633 0 1617484 -389.24633 -389.24633 -1.0982597e-06 -2.7089309e-06 -5.6709195e-06 5.0850713e-06 -389.24633 0 Loop time of 0.666902 on 1 procs for 603 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 = -389.246207982 -389.246327007 -389.246327007 Force two-norm initial, final = 0.179047 9.82731e-09 Force max component initial, final = 0.172784 6.84237e-09 Final line search alpha, max atom move = 1 6.84237e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56229 | 0.56229 | 0.56229 | 0.0 | 84.31 Neigh | 0.02711 | 0.02711 | 0.02711 | 0.0 | 4.07 Comm | 0.01915 | 0.01915 | 0.01915 | 0.0 | 2.87 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.09 Other | | 0.0576 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 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 : 1617484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617484 -389.25865 -389.25865 14.663518 -58.100538 29.083409 73.007683 -389.25865 0 1617500 -389.25878 -389.25878 0.20252388 -1.7417448 2.5285447 -0.17922821 -389.25878 0 1617600 -389.25878 -389.25878 -0.15465723 0.30078522 -0.076073206 -0.6886837 -389.25878 0 1617700 -389.25878 -389.25878 -0.050171271 -0.035789755 -0.039922828 -0.07480123 -389.25878 0 1617800 -389.25878 -389.25878 -0.0051676023 -0.0059163329 -0.014877938 0.0052914639 -389.25878 0 1617900 -389.25878 -389.25878 -3.6829173e-05 6.2953385e-05 7.4432242e-06 -0.00018088413 -389.25878 0 1618000 -389.25878 -389.25878 5.2865063e-08 6.5742578e-08 1.3650429e-07 -4.3651682e-08 -389.25878 0 1618100 -389.25878 -389.25878 -1.1499578e-08 1.1418424e-09 -2.0749153e-08 -1.4891424e-08 -389.25878 0 1618115 -389.25878 -389.25878 4.5330314e-09 -5.2561956e-09 -9.3333614e-10 1.9788626e-08 -389.25878 0 Loop time of 0.677126 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 = -389.258647768 -389.258783625 -389.258783625 Force two-norm initial, final = 0.125179 2.48611e-11 Force max component initial, final = 0.0880873 2.38741e-11 Final line search alpha, max atom move = 1 2.38741e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59182 | 0.59182 | 0.59182 | 0.0 | 87.40 Neigh | 0.0055165 | 0.0055165 | 0.0055165 | 0.0 | 0.81 Comm | 0.018396 | 0.018396 | 0.018396 | 0.0 | 2.72 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.10 Other | | 0.06055 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618115 -389.27844 -389.27844 -16.652231 -89.430209 31.631889 7.8416258 -389.27844 0 1618200 -389.27871 -389.27871 0.7470998 0.74752099 0.94549084 0.54828756 -389.27871 0 1618300 -389.27871 -389.27871 0.032150637 0.095540886 0.098699877 -0.097788851 -389.27871 0 1618400 -389.27871 -389.27871 -0.0079573305 -0.025408945 -0.031636397 0.03317335 -389.27871 0 1618500 -389.27871 -389.27871 0.00068559933 0.00061652434 2.9051263e-05 0.0014112224 -389.27871 0 1618600 -389.27871 -389.27871 2.4738188e-05 -3.6202355e-05 -5.0246203e-05 0.00016066312 -389.27871 0 1618700 -389.27871 -389.27871 1.5744248e-08 2.3339051e-08 -6.2974753e-08 8.6868444e-08 -389.27871 0 1618800 -389.27871 -389.27871 2.8647266e-11 -1.3256644e-08 8.7941518e-09 4.5484335e-09 -389.27871 0 1618869 -389.27871 -389.27871 -1.5342391e-09 -1.4614142e-09 -8.2271687e-10 -2.3185863e-09 -389.27871 0 Loop time of 0.833524 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278443593 -389.278710946 -389.278710946 Force two-norm initial, final = 0.128193 4.69963e-12 Force max component initial, final = 0.107903 2.79734e-12 Final line search alpha, max atom move = 1 2.79734e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72359 | 0.72359 | 0.72359 | 0.0 | 86.81 Neigh | 0.0096817 | 0.0096817 | 0.0096817 | 0.0 | 1.16 Comm | 0.023746 | 0.023746 | 0.023746 | 0.0 | 2.85 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.11 Other | | 0.07548 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1618869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618869 -389.30386 -389.30386 -41.674514 -109.97638 33.217502 -48.264665 -389.30386 0 1618900 -389.30427 -389.30427 2.6168921 2.3469985 2.4930666 3.0106113 -389.30427 0 1619000 -389.30428 -389.30428 -0.080471884 0.044763655 0.029678985 -0.31585829 -389.30428 0 1619100 -389.30428 -389.30428 -0.16879705 -0.11586901 -0.22084739 -0.16967475 -389.30428 0 1619200 -389.30428 -389.30428 -0.14306857 -0.20536012 -0.097311765 -0.12653383 -389.30428 0 1619300 -389.30428 -389.30428 -0.0014981747 -0.0012829529 -0.0017117045 -0.0014998667 -389.30428 0 1619400 -389.30428 -389.30428 -7.357519e-05 -8.2097079e-05 -6.7103592e-05 -7.1524899e-05 -389.30428 0 1619500 -389.30428 -389.30428 -1.1060952e-08 -7.1975346e-08 -1.4883104e-08 5.3675593e-08 -389.30428 0 1619582 -389.30428 -389.30428 9.9095213e-09 5.9852224e-09 1.0313302e-08 1.343004e-08 -389.30428 0 Loop time of 0.756381 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303864226 -389.304280644 -389.304280644 Force two-norm initial, final = 0.164514 2.32827e-11 Force max component initial, final = 0.132686 1.62026e-11 Final line search alpha, max atom move = 1 1.62026e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65803 | 0.65803 | 0.65803 | 0.0 | 87.00 Neigh | 0.0098767 | 0.0098767 | 0.0098767 | 0.0 | 1.31 Comm | 0.020652 | 0.020652 | 0.020652 | 0.0 | 2.73 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.10 Other | | 0.06695 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1619582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619582 -389.3324 -389.3324 -58.721022 -118.36074 33.468817 -91.271138 -389.3324 0 1619600 -389.33285 -389.33285 -6.2800343 -15.219433 -20.357702 16.737032 -389.33285 0 1619700 -389.3329 -389.3329 2.4014629 2.0593753 1.8297532 3.3152601 -389.3329 0 1619800 -389.3329 -389.3329 -0.37324665 -0.69673617 -1.2150534 0.79204957 -389.3329 0 1619900 -389.3329 -389.3329 -0.082199533 -0.50061045 -0.030426573 0.28443843 -389.3329 0 1620000 -389.3329 -389.3329 -0.024589296 -0.099968489 0.10708516 -0.080884555 -389.3329 0 1620100 -389.3329 -389.3329 -5.1232865e-05 0.0010190685 -0.0019609127 0.0007881456 -389.3329 0 1620200 -389.3329 -389.3329 6.0603529e-06 -1.9405959e-05 2.3873581e-05 1.3713437e-05 -389.3329 0 1620300 -389.3329 -389.3329 3.3011166e-07 9.3380365e-07 -4.278592e-07 4.8439053e-07 -389.3329 0 1620400 -389.3329 -389.3329 -9.0515995e-10 -7.4592414e-10 1.2714925e-10 -2.096705e-09 -389.3329 0 1620409 -389.3329 -389.3329 -3.6375565e-10 -5.245631e-10 -5.3401232e-10 -3.2691536e-11 -389.3329 0 Loop time of 0.886989 on 1 procs for 827 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332398604 -389.332897059 -389.332897059 Force two-norm initial, final = 0.197511 1.9738e-12 Force max component initial, final = 0.142788 6.44058e-13 Final line search alpha, max atom move = 1 6.44058e-13 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76488 | 0.76488 | 0.76488 | 0.0 | 86.23 Neigh | 0.01858 | 0.01858 | 0.01858 | 0.0 | 2.09 Comm | 0.024837 | 0.024837 | 0.024837 | 0.0 | 2.80 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.10 Other | | 0.07762 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1620409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620409 -389.36073 -389.36073 -65.194677 -112.51047 32.725771 -115.79933 -389.36073 0 1620500 -389.36119 -389.36119 -1.1200262 0.49852636 -1.1502453 -2.7083596 -389.36119 0 1620600 -389.3612 -389.3612 -0.45297321 0.2745892 -0.082836844 -1.550672 -389.3612 0 1620700 -389.3612 -389.3612 1.0084603 0.99467936 0.7840016 1.2466999 -389.3612 0 1620800 -389.3612 -389.3612 -0.60217718 -0.65879437 -0.50091952 -0.64681765 -389.3612 0 1620900 -389.3612 -389.3612 0.021242304 0.023443424 0.017026369 0.02325712 -389.3612 0 1621000 -389.3612 -389.3612 -0.00035808819 -0.00050255862 -0.00037155093 -0.00020015501 -389.3612 0 1621100 -389.3612 -389.3612 2.280983e-07 3.7169285e-07 2.7079267e-07 4.1809371e-08 -389.3612 0 1621175 -389.3612 -389.3612 9.6821524e-08 1.0241913e-07 7.7032889e-08 1.1101256e-07 -389.3612 0 Loop time of 0.850025 on 1 procs for 766 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 = -389.360731236 -389.361197122 -389.361197122 Force two-norm initial, final = 0.209038 2.04714e-10 Force max component initial, final = 0.139681 1.33908e-10 Final line search alpha, max atom move = 1 1.33908e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7353 | 0.7353 | 0.7353 | 0.0 | 86.50 Neigh | 0.013391 | 0.013391 | 0.013391 | 0.0 | 1.58 Comm | 0.023995 | 0.023995 | 0.023995 | 0.0 | 2.82 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.09 Other | | 0.07641 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1621175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621175 -389.38492 -389.38492 -61.142194 -94.701865 31.874454 -120.59917 -389.38492 0 1621200 -389.38523 -389.38523 -13.083292 16.5777 -30.042548 -25.785027 -389.38523 0 1621300 -389.38526 -389.38526 -0.12039576 -0.1815168 -0.012838277 -0.1668322 -389.38526 0 1621400 -389.38526 -389.38526 8.5217743e-06 -0.0040564274 -2.0976544e-05 0.0041029692 -389.38526 0 1621500 -389.38526 -389.38526 -0.00085771081 -0.00077901703 -0.0010662883 -0.0007278271 -389.38526 0 1621600 -389.38526 -389.38526 -1.512243e-08 1.7733942e-08 -4.3804006e-08 -1.9297226e-08 -389.38526 0 1621682 -389.38526 -389.38526 2.2000211e-09 2.7487629e-09 3.0887299e-09 7.6257046e-10 -389.38526 0 Loop time of 0.575036 on 1 procs for 507 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 = -389.384924247 -389.385256875 -389.385256875 Force two-norm initial, final = 0.195935 1.60905e-11 Force max component initial, final = 0.145453 3.81064e-12 Final line search alpha, max atom move = 1 3.81064e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49346 | 0.49346 | 0.49346 | 0.0 | 85.81 Neigh | 0.013245 | 0.013245 | 0.013245 | 0.0 | 2.30 Comm | 0.016335 | 0.016335 | 0.016335 | 0.0 | 2.84 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.09 Other | | 0.05135 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621682 -389.40079 -389.40079 -46.843864 -68.680611 33.787302 -105.63828 -389.40079 0 1621700 -389.40092 -389.40092 1.4721812 -2.3496321 4.6749637 2.0912119 -389.40092 0 1621800 -389.40095 -389.40095 -0.58831848 -0.78090181 -0.62745914 -0.35659449 -389.40095 0 1621900 -389.40095 -389.40095 -0.46781203 -0.73740775 -0.47391219 -0.19211617 -389.40095 0 1622000 -389.40095 -389.40095 -0.030174476 -0.019276198 -0.030126943 -0.041120287 -389.40095 0 1622100 -389.40095 -389.40095 4.1567341e-05 0.00031838255 -0.00049019407 0.00029651353 -389.40095 0 1622200 -389.40095 -389.40095 -2.9055751e-05 -3.3366266e-05 -2.62709e-05 -2.7530088e-05 -389.40095 0 1622300 -389.40095 -389.40095 1.7296982e-07 -9.1005969e-08 6.1513186e-07 -5.2164302e-09 -389.40095 0 1622400 -389.40095 -389.40095 1.4500447e-09 5.6767508e-09 -7.8324047e-09 6.505788e-09 -389.40095 0 1622409 -389.40095 -389.40095 7.5374315e-10 2.7603945e-09 -2.5767657e-10 -2.4148848e-10 -389.40095 0 Loop time of 0.786166 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400787145 -389.400945749 -389.400945749 Force two-norm initial, final = 0.160518 3.97046e-12 Force max component initial, final = 0.127395 3.32882e-12 Final line search alpha, max atom move = 1 3.32882e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68428 | 0.68428 | 0.68428 | 0.0 | 87.04 Neigh | 0.0087543 | 0.0087543 | 0.0087543 | 0.0 | 1.11 Comm | 0.022128 | 0.022128 | 0.022128 | 0.0 | 2.81 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.10 Other | | 0.07006 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1622409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622409 -389.40436 -389.40436 -23.322398 -40.04041 41.075336 -71.002121 -389.40436 0 1622500 -389.4044 -389.4044 -0.59709033 -0.45595642 -2.1272439 0.79192935 -389.4044 0 1622600 -389.4044 -389.4044 -0.35078499 -0.73501504 0.29982887 -0.61716881 -389.4044 0 1622700 -389.4044 -389.4044 -0.27029513 -0.26767371 -0.11487998 -0.42833172 -389.4044 0 1622800 -389.4044 -389.4044 0.020607145 -0.0037518101 -0.030438773 0.096012017 -389.4044 0 1622900 -389.4044 -389.4044 0.00021052665 0.00015016208 0.00022545406 0.00025596381 -389.4044 0 1623000 -389.4044 -389.4044 1.2212557e-07 5.1755718e-07 -4.2549919e-07 2.7431872e-07 -389.4044 0 1623100 -389.4044 -389.4044 -6.2853307e-08 -8.845083e-08 -4.5217087e-08 -5.4892003e-08 -389.4044 0 1623200 -389.4044 -389.4044 2.1750456e-08 5.6473439e-09 3.314691e-08 2.6457113e-08 -389.4044 0 1623218 -389.4044 -389.4044 2.0902678e-09 4.6889005e-09 -1.785349e-09 3.3672519e-09 -389.4044 0 Loop time of 0.880073 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404363081 -389.404396549 -389.404396549 Force two-norm initial, final = 0.110384 8.03829e-12 Force max component initial, final = 0.0856179 5.6541e-12 Final line search alpha, max atom move = 1 5.6541e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7678 | 0.7678 | 0.7678 | 0.0 | 87.24 Neigh | 0.0085006 | 0.0085006 | 0.0085006 | 0.0 | 0.97 Comm | 0.024265 | 0.024265 | 0.024265 | 0.0 | 2.76 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.10 Other | | 0.07846 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 : 1623218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623218 -389.39251 -389.39251 6.0282762 -16.598539 53.487608 -18.804241 -389.39251 0 1623300 -389.39257 -389.39257 -0.43196762 -0.2379041 -0.47884033 -0.57915845 -389.39257 0 1623400 -389.39257 -389.39257 -0.012235183 -0.029323546 -0.010350589 0.0029685851 -389.39257 0 1623480 -389.39257 -389.39257 -0.026038431 -0.016474587 -0.066122505 0.0044817991 -389.39257 0 Loop time of 0.304831 on 1 procs for 262 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39251009 -389.392574443 -389.392574443 Force two-norm initial, final = 0.0771938 8.42545e-05 Force max component initial, final = 0.0644954 7.97246e-05 Final line search alpha, max atom move = 1 7.97246e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2642 | 0.2642 | 0.2642 | 0.0 | 86.67 Neigh | 0.0042241 | 0.0042241 | 0.0042241 | 0.0 | 1.39 Comm | 0.0083792 | 0.0083792 | 0.0083792 | 0.0 | 2.75 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.09 Other | | 0.0277 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1623480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623480 -389.36352 -389.36352 40.246059 1.0053376 70.041656 49.691183 -389.36352 0 1623500 -389.36386 -389.36386 7.8768445 -6.0518047 20.077178 9.6051604 -389.36386 0 1623600 -389.36388 -389.36388 1.1866562 1.6531474 0.50204226 1.404779 -389.36388 0 1623700 -389.36388 -389.36388 -0.37256035 -1.2169918 0.4708534 -0.3715427 -389.36388 0 1623800 -389.36388 -389.36388 -0.052840706 -0.038153456 0.19424264 -0.3146113 -389.36388 0 1623900 -389.36388 -389.36388 0.0066109462 0.052932321 0.0054708588 -0.038570341 -389.36388 0 1624000 -389.36388 -389.36388 2.3168543e-05 -2.3007031e-05 3.1497741e-05 6.1014919e-05 -389.36388 0 1624100 -389.36388 -389.36388 -1.3864438e-06 -3.7414815e-06 -6.2633059e-07 2.0848083e-07 -389.36388 0 1624200 -389.36388 -389.36388 -1.2701722e-08 -9.9816489e-08 1.7848764e-07 -1.1677632e-07 -389.36388 0 1624300 -389.36388 -389.36388 -2.4530617e-10 1.0466145e-08 3.5138132e-10 -1.1553445e-08 -389.36388 0 1624301 -389.36388 -389.36388 -5.1238647e-09 -5.225488e-09 -5.7589768e-09 -4.3871292e-09 -389.36388 0 Loop time of 0.874448 on 1 procs for 821 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 = -389.363515235 -389.36387859 -389.36387859 Force two-norm initial, final = 0.122519 1.10812e-11 Force max component initial, final = 0.0844575 6.94414e-12 Final line search alpha, max atom move = 1 6.94414e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76838 | 0.76838 | 0.76838 | 0.0 | 87.87 Neigh | 0.0023632 | 0.0023632 | 0.0023632 | 0.0 | 0.27 Comm | 0.023765 | 0.023765 | 0.023765 | 0.0 | 2.72 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.10 Other | | 0.07886 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1624301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624301 -389.31764 -389.31764 82.671671 22.695471 89.476453 135.84309 -389.31764 0 1624400 -389.3187 -389.3187 0.34735712 0.83986507 -0.28240512 0.48461142 -389.3187 0 1624500 -389.3187 -389.3187 0.51509342 0.43066708 0.79625856 0.31835462 -389.3187 0 1624600 -389.3187 -389.3187 0.0062785179 -0.0070176947 -0.010112788 0.035966036 -389.3187 0 1624700 -389.3187 -389.3187 -0.0033225379 -0.0030133383 -0.0036981671 -0.0032561084 -389.3187 0 1624800 -389.3187 -389.3187 -1.2068648e-08 -2.4096055e-07 1.627796e-07 4.1975008e-08 -389.3187 0 1624883 -389.3187 -389.3187 4.8197133e-09 7.683958e-09 7.9686635e-09 -1.1934818e-09 -389.3187 0 Loop time of 0.640822 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 = -389.317640425 -389.318700619 -389.318700619 Force two-norm initial, final = 0.223686 1.77257e-11 Force max component initial, final = 0.163815 9.61005e-12 Final line search alpha, max atom move = 1 9.61005e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55169 | 0.55169 | 0.55169 | 0.0 | 86.09 Neigh | 0.01441 | 0.01441 | 0.01441 | 0.0 | 2.25 Comm | 0.017686 | 0.017686 | 0.017686 | 0.0 | 2.76 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.10 Other | | 0.05632 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1624883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624883 -389.25756 -389.25756 135.14635 59.890441 109.45347 236.09513 -389.25756 0 1624900 -389.25952 -389.25952 -8.190252 -8.0680268 -12.488501 -4.0142281 -389.25952 0 1625000 -389.25983 -389.25983 2.2414471 4.1657614 -0.95821964 3.5167996 -389.25983 0 1625100 -389.25984 -389.25984 0.86891696 2.1945895 -0.36185453 0.7740159 -389.25984 0 1625200 -389.25984 -389.25984 -0.59678768 -0.88240618 -0.67752634 -0.23043053 -389.25984 0 1625300 -389.25984 -389.25984 -0.023866821 -0.20484163 0.045696228 0.087544936 -389.25984 0 1625347 -389.25984 -389.25984 0.065760736 0.11362155 0.071625206 0.012035455 -389.25984 0 Loop time of 0.545391 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257556298 -389.259841041 -389.259841041 Force two-norm initial, final = 0.3524 0.000185311 Force max component initial, final = 0.28476 0.000137101 Final line search alpha, max atom move = 1 0.000137101 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44568 | 0.44568 | 0.44568 | 0.0 | 81.72 Neigh | 0.037019 | 0.037019 | 0.037019 | 0.0 | 6.79 Comm | 0.016273 | 0.016273 | 0.016273 | 0.0 | 2.98 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.09 Other | | 0.04579 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1625347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625347 -389.18872 -389.18872 193.55058 111.19877 127.25426 342.1987 -389.18872 0 1625400 -389.19255 -389.19255 55.012662 14.703917 83.069477 67.264591 -389.19255 0 1625500 -389.1928 -389.1928 -1.531048 3.807196 -1.2735673 -7.1267728 -389.1928 0 1625600 -389.1928 -389.1928 -0.81673612 -1.074465 -1.418773 0.043029536 -389.1928 0 1625700 -389.1928 -389.1928 2.0770821 2.8365616 2.6449973 0.7496873 -389.1928 0 1625800 -389.1928 -389.1928 -0.075945932 -0.35467397 -0.13136512 0.2582013 -389.1928 0 1625900 -389.1928 -389.1928 0.02181676 0.029074985 0.031992151 0.0043831436 -389.1928 0 1626000 -389.1928 -389.1928 0.0091791684 0.0087148536 0.0073294448 0.011493207 -389.1928 0 1626100 -389.1928 -389.1928 -0.00022589933 -0.00070707289 4.3925972e-05 -1.4551079e-05 -389.1928 0 1626200 -389.1928 -389.1928 -6.5571019e-05 -7.4614267e-05 -6.8991845e-05 -5.3106945e-05 -389.1928 0 1626300 -389.1928 -389.1928 2.3935315e-07 4.9910999e-08 5.8468929e-07 8.3459158e-08 -389.1928 0 1626361 -389.1928 -389.1928 2.421929e-08 2.8577563e-08 2.7460808e-08 1.66195e-08 -389.1928 0 Loop time of 1.16365 on 1 procs for 1014 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18872064 -389.192801406 -389.192801406 Force two-norm initial, final = 0.494069 5.2488e-11 Force max component initial, final = 0.412855 3.44982e-11 Final line search alpha, max atom move = 1 3.44982e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98068 | 0.98068 | 0.98068 | 0.0 | 84.28 Neigh | 0.047498 | 0.047498 | 0.047498 | 0.0 | 4.08 Comm | 0.033565 | 0.033565 | 0.033565 | 0.0 | 2.88 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.09 Other | | 0.1006 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 90 Dangerous builds = 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 : 1626361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626361 -389.1191 -389.1191 251.55879 171.82939 139.36026 443.48671 -389.1191 0 1626400 -389.12496 -389.12496 -40.03625 0.2703753 -16.807432 -103.57169 -389.12496 0 1626500 -389.12539 -389.12539 -0.72636688 0.26610824 -2.7263317 0.28112283 -389.12539 0 1626600 -389.12541 -389.12541 -0.82398446 -0.0064553082 -1.3658532 -1.0996449 -389.12541 0 1626700 -389.12541 -389.12541 0.034674723 0.014369028 0.0023341879 0.087320953 -389.12541 0 1626800 -389.12541 -389.12541 -0.0072792786 -0.0079216648 -0.0070631416 -0.0068530293 -389.12541 0 1626900 -389.12541 -389.12541 -7.6787454e-07 -1.4594925e-06 -2.3960841e-07 -6.0452266e-07 -389.12541 0 1626998 -389.12541 -389.12541 -1.3792197e-09 1.115966e-08 -1.0630301e-08 -4.6670181e-09 -389.12541 0 Loop time of 0.737782 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 = -389.119103274 -389.125414693 -389.125414693 Force two-norm initial, final = 0.633334 2.38437e-11 Force max component initial, final = 0.535291 1.34794e-11 Final line search alpha, max atom move = 1 1.34794e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60206 | 0.60206 | 0.60206 | 0.0 | 81.60 Neigh | 0.051239 | 0.051239 | 0.051239 | 0.0 | 6.94 Comm | 0.022046 | 0.022046 | 0.022046 | 0.0 | 2.99 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.09 Other | | 0.06164 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626998 -389.05802 -389.05802 301.84446 235.67889 142.86095 526.99354 -389.05802 0 1627000 -389.05828 -389.05828 -16.937087 24.147229 70.547265 -145.50575 -389.05828 0 1627100 -389.0664 -389.0664 1.0418418 -1.8348145 -10.571881 15.532221 -389.0664 0 1627200 -389.0665 -389.0665 -2.2975151 -0.18992992 0.94595683 -7.6485721 -389.0665 0 1627300 -389.06651 -389.06651 0.85619673 0.74392595 0.61382059 1.2108436 -389.06651 0 1627400 -389.06651 -389.06651 -0.1911663 -0.18902258 -0.22745509 -0.15702122 -389.06651 0 1627500 -389.06651 -389.06651 -0.00053550505 -0.022538669 0.0054560449 0.015476109 -389.06651 0 1627600 -389.06651 -389.06651 0.0022318485 0.002140023 0.0020754277 0.002480095 -389.06651 0 1627700 -389.06651 -389.06651 -7.596503e-06 -1.0449153e-05 -1.155467e-05 -7.8568551e-07 -389.06651 0 1627701 -389.06651 -389.06651 1.6544318e-06 2.906628e-05 4.0477787e-05 -6.4580771e-05 -389.06651 0 Loop time of 0.804119 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 = -389.058017227 -389.06650868 -389.06650868 Force two-norm initial, final = 0.752654 1.03484e-07 Force max component initial, final = 0.63647 7.79955e-08 Final line search alpha, max atom move = 1 7.79955e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65607 | 0.65607 | 0.65607 | 0.0 | 81.59 Neigh | 0.054482 | 0.054482 | 0.054482 | 0.0 | 6.78 Comm | 0.024251 | 0.024251 | 0.024251 | 0.0 | 3.02 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.09 Other | | 0.06841 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 111 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 : 1627701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627701 -389.01373 -389.01373 335.13486 292.16518 135.58387 577.65554 -389.01373 0 1627800 -389.02336 -389.02336 -26.860248 -57.804588 1.6601579 -24.436312 -389.02336 0 1627900 -389.02348 -389.02348 -0.040170267 3.0734136 -1.6513254 -1.542599 -389.02348 0 1628000 -389.02348 -389.02348 -0.33396559 -0.64894468 -0.15940526 -0.19354683 -389.02348 0 1628100 -389.02348 -389.02348 0.755138 0.74566722 1.4899638 0.029782937 -389.02348 0 1628200 -389.02348 -389.02348 -0.15229925 0.017862194 -0.40233861 -0.072421326 -389.02348 0 1628300 -389.02348 -389.02348 -0.15718459 0.030392701 -0.0016923035 -0.50025417 -389.02348 0 1628400 -389.02348 -389.02348 -0.020885962 -0.038466935 -0.21164228 0.18745133 -389.02348 0 1628479 -389.02348 -389.02348 0.0044871083 0.0018806334 0.022619999 -0.011039308 -389.02348 0 Loop time of 0.912473 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 = -389.013731324 -389.023484912 -389.023484912 Force two-norm initial, final = 0.830688 4.90849e-05 Force max component initial, final = 0.698192 2.73658e-05 Final line search alpha, max atom move = 1 2.73658e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75288 | 0.75288 | 0.75288 | 0.0 | 82.51 Neigh | 0.053873 | 0.053873 | 0.053873 | 0.0 | 5.90 Comm | 0.026809 | 0.026809 | 0.026809 | 0.0 | 2.94 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.09 Other | | 0.0779 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 108 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628479 -388.99029 -388.99029 343.20948 328.91265 118.08995 582.62583 -388.99029 0 1628500 -388.99809 -388.99809 22.64456 22.906288 23.293207 21.734183 -388.99809 0 1628600 -388.99951 -388.99951 9.0493536 3.14486 14.792723 9.2104778 -388.99951 0 1628700 -388.99957 -388.99957 2.3889665 4.0315748 1.6200414 1.5152832 -388.99957 0 1628800 -388.99957 -388.99957 1.0835588 1.9204303 1.26307 0.067176151 -388.99957 0 1628900 -388.99957 -388.99957 0.0024144382 -0.0078104729 -0.018666712 0.0337205 -388.99957 0 1628999 -388.99957 -388.99957 0.00035483946 0.0058698778 0.0018946401 -0.0066999995 -388.99957 0 Loop time of 0.580476 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990292344 -388.999572742 -388.999572742 Force two-norm initial, final = 0.848136 1.28051e-05 Force max component initial, final = 0.704815 8.10508e-06 Final line search alpha, max atom move = 1 8.10508e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46648 | 0.46648 | 0.46648 | 0.0 | 80.36 Neigh | 0.048769 | 0.048769 | 0.048769 | 0.0 | 8.40 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 3.05 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.10 Other | | 0.04684 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628999 -388.98555 -388.98555 322.90491 336.07493 93.826375 538.81343 -388.98555 0 1629000 -388.9857 -388.9857 -106.28629 -99.549228 -256.50001 37.190378 -388.9857 0 1629100 -388.99269 -388.99269 25.642349 60.809044 0.80960489 15.308397 -388.99269 0 1629200 -388.99276 -388.99276 -0.24116622 -0.41165199 -0.051177261 -0.26066941 -388.99276 0 1629300 -388.99276 -388.99276 0.40337229 0.78970338 0.41928862 0.0011248806 -388.99276 0 1629400 -388.99276 -388.99276 0.00047332277 0.00060824536 0.00080791187 3.8110886e-06 -388.99276 0 1629500 -388.99276 -388.99276 -2.9790926e-06 7.1479211e-06 -7.7635891e-06 -8.3216098e-06 -388.99276 0 1629600 -388.99276 -388.99276 -1.6789181e-06 -1.4606205e-06 -1.7453535e-06 -1.8307804e-06 -388.99276 0 1629687 -388.99276 -388.99276 -2.6624603e-09 -4.9636137e-09 -4.4005048e-09 1.3767376e-09 -388.99276 0 Loop time of 0.756718 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985551276 -388.992759111 -388.992759111 Force two-norm initial, final = 0.797567 9.2428e-12 Force max component initial, final = 0.652386 6.01327e-12 Final line search alpha, max atom move = 1 6.01327e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62783 | 0.62783 | 0.62783 | 0.0 | 82.97 Neigh | 0.040424 | 0.040424 | 0.040424 | 0.0 | 5.34 Comm | 0.022513 | 0.022513 | 0.022513 | 0.0 | 2.98 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.09 Other | | 0.0651 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 83 Dangerous builds = 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 : 1629687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629687 -388.99291 -388.99291 278.13255 311.19072 67.390634 455.81629 -388.99291 0 1629700 -388.99608 -388.99608 -47.577101 -80.338344 80.350975 -142.74393 -388.99608 0 1629800 -388.9975 -388.9975 -0.1646526 0.44249869 2.4212141 -3.3576706 -388.9975 0 1629900 -388.99751 -388.99751 -0.64545918 -0.12544888 -1.6868366 -0.12409204 -388.99751 0 1630000 -388.99751 -388.99751 -0.072092931 0.02378199 -0.11008999 -0.1299708 -388.99751 0 1630100 -388.99752 -388.99752 0.02765145 0.028061848 0.024750369 0.030142133 -388.99752 0 1630200 -388.99752 -388.99752 -0.002189979 -0.0036966414 -0.0025680711 -0.00030522453 -388.99752 0 1630300 -388.99752 -388.99752 -1.8121478e-06 -4.4960936e-06 7.6724044e-06 -8.612754e-06 -388.99752 0 1630400 -388.99752 -388.99752 -7.2080912e-06 -7.4212117e-06 -6.5213681e-06 -7.6816939e-06 -388.99752 0 1630500 -388.99752 -388.99752 3.7369003e-08 9.1958404e-08 -2.6703615e-08 4.6852221e-08 -388.99752 0 1630530 -388.99752 -388.99752 2.1568108e-09 1.957973e-09 -6.9208381e-10 5.2045433e-09 -388.99752 0 Loop time of 0.950673 on 1 procs for 843 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 = -388.992908929 -388.997515018 -388.997515018 Force two-norm initial, final = 0.688402 1.54402e-11 Force max component initial, final = 0.552322 6.30648e-12 Final line search alpha, max atom move = 1 6.30648e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7944 | 0.7944 | 0.7944 | 0.0 | 83.56 Neigh | 0.04572 | 0.04572 | 0.04572 | 0.0 | 4.81 Comm | 0.027582 | 0.027582 | 0.027582 | 0.0 | 2.90 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.10 Other | | 0.0819 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1630530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630530 -389.00512 -389.00512 216.56738 259.36767 41.888152 348.4463 -389.00512 0 1630600 -389.00746 -389.00746 17.669596 -10.3044 44.276943 19.036246 -389.00746 0 1630700 -389.00755 -389.00755 -0.37234205 -2.086364 0.52969969 0.43963816 -389.00755 0 1630800 -389.00755 -389.00755 -0.086470507 -0.49559642 0.11028242 0.12590248 -389.00755 0 1630900 -389.00755 -389.00755 -0.004345372 -0.034595855 0.01060671 0.010953029 -389.00755 0 1631000 -389.00755 -389.00755 -7.6202338e-05 -0.00064914195 -0.00014547451 0.00056600944 -389.00755 0 1631100 -389.00755 -389.00755 -3.641473e-05 -3.5089537e-06 -6.1096181e-05 -4.4639054e-05 -389.00755 0 1631200 -389.00755 -389.00755 -7.4578816e-08 1.0205161e-06 -3.2951784e-06 2.0509258e-06 -389.00755 0 1631300 -389.00755 -389.00755 5.5722894e-10 6.8853861e-10 1.401335e-09 -4.1818682e-10 -389.00755 0 1631350 -389.00755 -389.00755 -1.6876141e-09 -1.9879972e-09 1.1109665e-09 -4.1858117e-09 -389.00755 0 Loop time of 0.903499 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 = -389.005124747 -389.007551003 -389.007551003 Force two-norm initial, final = 0.538985 6.42219e-12 Force max component initial, final = 0.422477 5.07519e-12 Final line search alpha, max atom move = 1 5.07519e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77392 | 0.77392 | 0.77392 | 0.0 | 85.66 Neigh | 0.022766 | 0.022766 | 0.022766 | 0.0 | 2.52 Comm | 0.025587 | 0.025587 | 0.025587 | 0.0 | 2.83 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.10 Other | | 0.08017 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1631350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631350 -389.01663 -389.01663 147.01875 189.89049 18.657638 232.50811 -389.01663 0 1631400 -389.01758 -389.01758 1.478324 4.5867549 -1.7405589 1.5887761 -389.01758 0 1631500 -389.01763 -389.01763 -0.19186314 -0.23583756 -0.1229876 -0.21676426 -389.01763 0 1631600 -389.01763 -389.01763 0.0088638279 0.007181367 0.011228997 0.0081811199 -389.01763 0 1631700 -389.01763 -389.01763 0.00061620046 0.013657402 -0.0043687084 -0.0074400926 -389.01763 0 1631800 -389.01763 -389.01763 3.0302633e-06 4.9997333e-05 -6.3129205e-05 2.2222662e-05 -389.01763 0 1631900 -389.01763 -389.01763 7.302457e-08 1.0509061e-07 4.1436031e-08 7.2547067e-08 -389.01763 0 1631990 -389.01763 -389.01763 4.3525435e-09 9.1577896e-09 2.7522792e-10 3.624613e-09 -389.01763 0 Loop time of 0.689939 on 1 procs for 640 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 = -389.016625795 -389.017626425 -389.017626425 Force two-norm initial, final = 0.370785 1.2714e-11 Force max component initial, final = 0.282029 1.11097e-11 Final line search alpha, max atom move = 1 1.11097e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58063 | 0.58063 | 0.58063 | 0.0 | 84.16 Neigh | 0.028871 | 0.028871 | 0.028871 | 0.0 | 4.18 Comm | 0.020048 | 0.020048 | 0.020048 | 0.0 | 2.91 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.10 Other | | 0.0596 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 1631990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631990 -389.02395 -389.02395 75.116896 111.00024 -2.1887157 116.53917 -389.02395 0 1632000 -389.0241 -389.0241 19.148486 -24.36967 77.171247 4.6438831 -389.0241 0 1632100 -389.02419 -389.02419 0.011956726 0.080856273 -0.091333926 0.04634783 -389.02419 0 1632200 -389.02419 -389.02419 0.11245064 0.091251383 0.18090418 0.065196367 -389.02419 0 1632300 -389.02419 -389.02419 0.068880865 0.0025544191 0.24949309 -0.045404915 -389.02419 0 1632400 -389.02419 -389.02419 0.0020252725 -0.0060515529 0.0051474067 0.0069799637 -389.02419 0 1632500 -389.02419 -389.02419 0.0017137637 0.0011053506 0.0020334738 0.0020024668 -389.02419 0 1632600 -389.02419 -389.02419 5.2858527e-05 0.00091877533 -0.00016328519 -0.00059691457 -389.02419 0 1632700 -389.02419 -389.02419 -2.650172e-07 2.6454079e-05 -0.00012645155 9.9202418e-05 -389.02419 0 1632800 -389.02419 -389.02419 1.6431318e-09 2.0338953e-08 -1.4387064e-08 -1.0224935e-09 -389.02419 0 1632889 -389.02419 -389.02419 -5.7872117e-09 -5.3116683e-09 -7.4662117e-09 -4.5837553e-09 -389.02419 0 Loop time of 1.01433 on 1 procs for 899 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023952744 -389.024193762 -389.024193762 Force two-norm initial, final = 0.197948 1.35149e-11 Force max component initial, final = 0.141399 9.0609e-12 Final line search alpha, max atom move = 1 9.0609e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87603 | 0.87603 | 0.87603 | 0.0 | 86.36 Neigh | 0.01671 | 0.01671 | 0.01671 | 0.0 | 1.65 Comm | 0.028334 | 0.028334 | 0.028334 | 0.0 | 2.79 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.10 Other | | 0.09207 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1632889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632889 -389.02538 -389.02538 4.4306723 29.699936 -21.103697 4.6957781 -389.02538 0 1632900 -389.02538 -389.02538 0.66280173 0.59059846 0.75297117 0.64483557 -389.02538 0 1632984 -389.02538 -389.02538 0.00021819209 0.021874879 -0.007185847 -0.014034455 -389.02538 0 Loop time of 0.088856 on 1 procs for 95 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 = -389.025381198 -389.025382683 -389.025382683 Force two-norm initial, final = 0.0445845 3.29394e-05 Force max component initial, final = 0.0360404 2.65438e-05 Final line search alpha, max atom move = 1 2.65438e-05 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078445 | 0.078445 | 0.078445 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024424 | 0.0024424 | 0.0024424 | 0.0 | 2.75 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.10 Other | | 0.007861 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 167.31 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 : 1632984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632984 -389.02074 -389.02074 -64.530148 -51.146518 -39.39927 -103.04466 -389.02074 0 1633000 -389.02089 -389.02089 -4.3459931 -0.73317258 -8.7788228 -3.5259838 -389.02089 0 1633100 -389.02093 -389.02093 2.3227362 5.6973419 1.8300961 -0.55922924 -389.02093 0 1633200 -389.02094 -389.02094 0.74336889 1.6215214 0.76105735 -0.1524721 -389.02094 0 1633300 -389.02094 -389.02094 0.4477757 0.68665121 -0.039461709 0.69613758 -389.02094 0 1633400 -389.02094 -389.02094 0.009017893 0.029566982 0.008189308 -0.010702611 -389.02094 0 1633500 -389.02094 -389.02094 0.015583648 0.014052299 0.017936476 0.01476217 -389.02094 0 1633600 -389.02094 -389.02094 -1.3536061e-06 3.9460806e-06 8.5428687e-05 -9.3435586e-05 -389.02094 0 1633700 -389.02094 -389.02094 1.5975154e-07 -1.782686e-06 1.0772136e-06 1.184727e-06 -389.02094 0 1633800 -389.02094 -389.02094 -1.9804058e-08 2.0629297e-09 -2.3602547e-08 -3.7872556e-08 -389.02094 0 1633867 -389.02094 -389.02094 -3.5923952e-10 -4.8116617e-10 -3.0974491e-11 -5.6557791e-10 -389.02094 0 Loop time of 0.952425 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020737503 -389.020935701 -389.020935701 Force two-norm initial, final = 0.150532 3.32137e-12 Force max component initial, final = 0.125044 7.74629e-13 Final line search alpha, max atom move = 1 7.74629e-13 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82369 | 0.82369 | 0.82369 | 0.0 | 86.48 Neigh | 0.014878 | 0.014878 | 0.014878 | 0.0 | 1.56 Comm | 0.026675 | 0.026675 | 0.026675 | 0.0 | 2.80 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.10 Other | | 0.08602 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1633867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633867 -389.01132 -389.01132 -132.34223 -130.17159 -58.153049 -208.70206 -389.01132 0 1633900 -389.0121 -389.0121 13.15134 13.689362 -4.9608821 30.725542 -389.0121 0 1634000 -389.01217 -389.01217 0.24873547 1.7020173 0.76418534 -1.7199962 -389.01217 0 1634100 -389.01217 -389.01217 0.75739909 1.2150575 0.30227353 0.75486625 -389.01217 0 1634200 -389.01217 -389.01217 0.75915306 0.89659768 0.48618818 0.89467332 -389.01217 0 1634300 -389.01217 -389.01217 -0.18671717 -0.028345209 -0.36980126 -0.16200504 -389.01217 0 1634400 -389.01217 -389.01217 -0.018758925 -0.092332171 0.0058784149 0.03017698 -389.01217 0 1634500 -389.01217 -389.01217 -0.0044662527 -0.0075197859 -0.0039721171 -0.0019068552 -389.01217 0 1634600 -389.01217 -389.01217 -0.024889066 -0.027795438 -0.016807222 -0.030064538 -389.01217 0 1634647 -389.01217 -389.01217 0.0021801889 0.0034299212 0.0090368295 -0.0059261838 -389.01217 0 Loop time of 0.832163 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 = -389.011319887 -389.012171225 -389.012171225 Force two-norm initial, final = 0.312557 1.37856e-05 Force max component initial, final = 0.253228 1.09615e-05 Final line search alpha, max atom move = 1 1.09615e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70883 | 0.70883 | 0.70883 | 0.0 | 85.18 Neigh | 0.025429 | 0.025429 | 0.025429 | 0.0 | 3.06 Comm | 0.023589 | 0.023589 | 0.023589 | 0.0 | 2.83 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.10 Other | | 0.07336 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1634647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634647 -389.00002 -389.00002 -198.61965 -203.4142 -77.718286 -314.72647 -389.00002 0 1634700 -389.00198 -389.00198 -10.231777 -18.552165 -3.1004938 -9.0426726 -389.00198 0 1634800 -389.0021 -389.0021 -1.1701741 -2.7366537 -0.97364749 0.19977905 -389.0021 0 1634900 -389.0021 -389.0021 -0.2717895 -2.2673224 0.25829208 1.1936619 -389.0021 0 1635000 -389.0021 -389.0021 0.63847935 2.5889528 -0.34869352 -0.32482122 -389.0021 0 1635100 -389.0021 -389.0021 0.0015931836 0.0023814054 -0.0013602066 0.0037583521 -389.0021 0 1635200 -389.0021 -389.0021 -1.3469894e-07 1.9668107e-05 -4.8083675e-06 -1.5263836e-05 -389.0021 0 1635300 -389.0021 -389.0021 9.0187987e-08 9.4214269e-08 4.4297078e-08 1.3205262e-07 -389.0021 0 1635380 -389.0021 -389.0021 -4.505486e-09 -5.1833574e-09 -3.6802397e-09 -4.6528609e-09 -389.0021 0 Loop time of 0.792026 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000019257 -389.002101572 -389.002101572 Force two-norm initial, final = 0.473278 1.00639e-11 Force max component initial, final = 0.381775 6.28568e-12 Final line search alpha, max atom move = 1 6.28568e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67164 | 0.67164 | 0.67164 | 0.0 | 84.80 Neigh | 0.027135 | 0.027135 | 0.027135 | 0.0 | 3.43 Comm | 0.022787 | 0.022787 | 0.022787 | 0.0 | 2.88 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.09 Other | | 0.06956 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1635380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635380 -388.99157 -388.99157 -263.20682 -267.4613 -98.962099 -423.19705 -388.99157 0 1635400 -388.99475 -388.99475 -93.101294 43.205044 -198.62706 -123.88187 -388.99475 0 1635500 -388.99565 -388.99565 -1.3295757 7.8156427 -10.155117 -1.6492528 -388.99565 0 1635600 -388.99566 -388.99566 -1.197442 -3.2826087 0.38689245 -0.69660987 -388.99566 0 1635700 -388.99566 -388.99566 -0.20854696 -0.2412941 -0.24853168 -0.13581511 -388.99566 0 1635800 -388.99566 -388.99566 0.23893347 0.24201666 0.16072347 0.31406029 -388.99566 0 1635900 -388.99566 -388.99566 0.0081253977 0.0034220729 -0.011983009 0.032937129 -388.99566 0 1636000 -388.99566 -388.99566 0.0022721054 0.0014994184 0.0024337182 0.0028831797 -388.99566 0 1636100 -388.99566 -388.99566 0.00061550294 -0.0030217724 0.0044228741 0.00044540711 -388.99566 0 1636200 -388.99566 -388.99566 2.7102907e-08 -6.5780796e-08 1.1212761e-07 3.4961905e-08 -388.99566 0 1636258 -388.99566 -388.99566 2.99173e-08 3.1140631e-08 2.6428582e-08 3.2182687e-08 -388.99566 0 Loop time of 0.972735 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991569199 -388.995659759 -388.995659759 Force two-norm initial, final = 0.631388 6.56423e-11 Force max component initial, final = 0.513144 3.90223e-11 Final line search alpha, max atom move = 1 3.90223e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82026 | 0.82026 | 0.82026 | 0.0 | 84.33 Neigh | 0.036049 | 0.036049 | 0.036049 | 0.0 | 3.71 Comm | 0.028647 | 0.028647 | 0.028647 | 0.0 | 2.94 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.10 Other | | 0.08662 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1636258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636258 -388.99271 -388.99271 -324.76251 -318.15055 -122.56146 -533.57553 -388.99271 0 1636300 -388.99892 -388.99892 18.932147 150.02857 -4.9091969 -88.322933 -388.99892 0 1636400 -388.99965 -388.99965 -26.387123 -43.321997 3.9761534 -39.815526 -388.99965 0 1636500 -388.99969 -388.99969 0.96523821 -0.50452035 1.3825795 2.0176555 -388.99969 0 1636600 -388.9997 -388.9997 0.92526712 0.75883227 0.81398715 1.2029819 -388.9997 0 1636700 -388.9997 -388.9997 -0.24658304 -0.22730994 -0.33052005 -0.18191912 -388.9997 0 1636800 -388.9997 -388.9997 0.00019957135 0.00022380639 0.00010997506 0.0002649326 -388.9997 0 1636900 -388.9997 -388.9997 1.6325429e-05 -1.8151373e-05 3.2939644e-05 3.4188016e-05 -388.9997 0 1637000 -388.9997 -388.9997 5.3171599e-07 4.9814924e-07 4.9212223e-07 6.0487648e-07 -388.9997 0 1637100 -388.9997 -388.9997 -2.8736174e-08 3.2932026e-08 -4.1546685e-08 -7.7593863e-08 -388.9997 0 1637170 -388.9997 -388.9997 -2.9366705e-12 7.0394133e-11 -2.9446527e-10 2.1526112e-10 -388.9997 0 Loop time of 1.04804 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992706984 -388.999696294 -388.999696294 Force two-norm initial, final = 0.784019 2.37871e-12 Force max component initial, final = 0.6466 5.79779e-13 Final line search alpha, max atom move = 1 5.79779e-13 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85682 | 0.85682 | 0.85682 | 0.0 | 81.75 Neigh | 0.068507 | 0.068507 | 0.068507 | 0.0 | 6.54 Comm | 0.031805 | 0.031805 | 0.031805 | 0.0 | 3.03 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.09 Other | | 0.08973 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637170 -389.01161 -389.01161 -376.28409 -347.47633 -146.25072 -635.12521 -389.01161 0 1637200 -389.01971 -389.01971 183.63643 114.74143 253.90771 182.26014 -389.01971 0 1637300 -389.02167 -389.02167 -2.0496253 -0.36499576 -3.1582705 -2.6256098 -389.02167 0 1637400 -389.02184 -389.02184 -0.0081562678 -0.11621806 0.19073324 -0.098983982 -389.02184 0 1637500 -389.02184 -389.02184 -0.054282484 0.060750218 -0.29300249 0.069404815 -389.02184 0 1637600 -389.02184 -389.02184 -0.00042985422 -3.1676645e-05 -0.0033829358 0.0021250497 -389.02184 0 1637618 -389.02184 -389.02184 -0.023320906 -0.011606588 -0.046802254 -0.011553875 -389.02184 0 Loop time of 0.515766 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011610499 -389.021841876 -389.021841876 Force two-norm initial, final = 0.915456 6.01924e-05 Force max component initial, final = 0.769047 5.66083e-05 Final line search alpha, max atom move = 1 5.66083e-05 Iterations, force evaluations = 448 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41531 | 0.41531 | 0.41531 | 0.0 | 80.52 Neigh | 0.041315 | 0.041315 | 0.041315 | 0.0 | 8.01 Comm | 0.015765 | 0.015765 | 0.015765 | 0.0 | 3.06 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.09 Other | | 0.04282 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1637618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637618 -389.05496 -389.05496 -405.86622 -345.57858 -164.66579 -707.35428 -389.05496 0 1637700 -389.06671 -389.06671 -1.9259423 -5.3415872 17.963899 -18.400139 -389.06671 0 1637800 -389.06726 -389.06726 6.6152409 6.5748207 -0.68381769 13.95472 -389.06726 0 1637900 -389.06727 -389.06727 3.8219807 10.557489 -0.37868049 1.2871332 -389.06727 0 1638000 -389.06729 -389.06729 -1.5342296 -0.77675709 -1.6602529 -2.1656788 -389.06729 0 1638100 -389.06729 -389.06729 -0.083669487 -0.080270404 -0.088913577 -0.081824481 -389.06729 0 1638200 -389.06729 -389.06729 -0.00086533104 -0.0016925502 -0.0018594864 0.00095604344 -389.06729 0 1638300 -389.06729 -389.06729 3.4645318e-05 3.2048391e-05 6.0322348e-05 1.1565215e-05 -389.06729 0 1638400 -389.06729 -389.06729 -2.7187756e-07 -2.7844377e-07 -2.7282922e-07 -2.6435968e-07 -389.06729 0 1638500 -389.06729 -389.06729 3.1814398e-08 2.5313597e-08 4.0581356e-08 2.954824e-08 -389.06729 0 1638516 -389.06729 -389.06729 -6.3891851e-10 9.0554267e-09 -4.1197347e-09 -6.8524475e-09 -389.06729 0 Loop time of 1.05602 on 1 procs for 898 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 = -389.054957778 -389.067292042 -389.067292042 Force two-norm initial, final = 0.998168 1.52037e-11 Force max component initial, final = 0.855673 1.09431e-11 Final line search alpha, max atom move = 1 1.09431e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84436 | 0.84436 | 0.84436 | 0.0 | 79.96 Neigh | 0.089366 | 0.089366 | 0.089366 | 0.0 | 8.46 Comm | 0.032735 | 0.032735 | 0.032735 | 0.0 | 3.10 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.09 Other | | 0.08842 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 182 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638516 -389.12323 -389.12323 -404.34615 -309.35422 -171.99943 -731.6848 -389.12323 0 1638600 -389.13495 -389.13495 -12.139085 -9.6868316 -14.904466 -11.825958 -389.13495 0 1638700 -389.13532 -389.13532 -8.6289477 -2.2360999 -10.836801 -12.813942 -389.13532 0 1638800 -389.13532 -389.13532 -0.51267711 -0.71334705 -0.5306715 -0.29401278 -389.13532 0 1638900 -389.13532 -389.13532 0.12695431 0.62919836 -0.069752399 -0.17858302 -389.13532 0 1639000 -389.13532 -389.13532 -0.001367968 0.012092662 -0.0093452203 -0.0068513457 -389.13532 0 1639100 -389.13532 -389.13532 -1.884608e-05 -1.6637874e-05 -2.0769433e-05 -1.9130933e-05 -389.13532 0 1639200 -389.13532 -389.13532 -3.6367765e-07 -3.30566e-07 -4.3287309e-07 -3.2759385e-07 -389.13532 0 1639265 -389.13532 -389.13532 -4.9439369e-09 -3.5648981e-09 -5.9856372e-09 -5.2812755e-09 -389.13532 0 Loop time of 0.790503 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.123225423 -389.135320707 -389.135320707 Force two-norm initial, final = 1.00997 1.40202e-11 Force max component initial, final = 0.884184 7.22569e-12 Final line search alpha, max atom move = 1 7.22569e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67569 | 0.67569 | 0.67569 | 0.0 | 85.48 Neigh | 0.021084 | 0.021084 | 0.021084 | 0.0 | 2.67 Comm | 0.022496 | 0.022496 | 0.022496 | 0.0 | 2.85 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.10 Other | | 0.07032 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1639265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639265 -389.209 -389.209 -373.12113 -250.00259 -165.7074 -703.6534 -389.209 0 1639300 -389.21735 -389.21735 48.52441 121.67738 42.125022 -18.229178 -389.21735 0 1639400 -389.21888 -389.21888 0.87499937 0.48763477 1.3265398 0.81082358 -389.21888 0 1639500 -389.21891 -389.21891 -2.320035 -4.7337828 0.43816652 -2.6644887 -389.21891 0 1639600 -389.21892 -389.21892 -0.90228628 -1.1181836 0.039787522 -1.6284628 -389.21892 0 1639700 -389.21892 -389.21892 -0.00082266022 -0.0059114562 -0.054476858 0.057920334 -389.21892 0 1639800 -389.21892 -389.21892 -0.0098567997 -0.013859527 -0.0033484057 -0.012362466 -389.21892 0 1639900 -389.21892 -389.21892 -0.00019985383 -0.00022395083 -0.00017589313 -0.00019971753 -389.21892 0 1640000 -389.21892 -389.21892 1.1736777e-05 1.2680473e-05 1.2034051e-05 1.0495807e-05 -389.21892 0 1640100 -389.21892 -389.21892 -1.3539902e-08 -1.938548e-08 -9.7685853e-09 -1.1465639e-08 -389.21892 0 1640172 -389.21892 -389.21892 8.4979682e-09 5.184168e-09 7.9057545e-09 1.2403982e-08 -389.21892 0 Loop time of 0.997356 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20900097 -389.218916319 -389.218916319 Force two-norm initial, final = 0.951203 2.09078e-11 Force max component initial, final = 0.849483 1.49773e-11 Final line search alpha, max atom move = 1 1.49773e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82816 | 0.82816 | 0.82816 | 0.0 | 83.04 Neigh | 0.052055 | 0.052055 | 0.052055 | 0.0 | 5.22 Comm | 0.029559 | 0.029559 | 0.029559 | 0.0 | 2.96 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.10 Other | | 0.08638 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640172 -389.30062 -389.30062 -322.74214 -186.29291 -147.51128 -634.42222 -389.30062 0 1640200 -389.30648 -389.30648 19.28119 23.100187 25.366576 9.3768051 -389.30648 0 1640300 -389.30768 -389.30768 -1.4460943 -0.66964764 -1.9988875 -1.6697477 -389.30768 0 1640400 -389.30769 -389.30769 1.0202123 2.510346 0.51419149 0.036099375 -389.30769 0 1640500 -389.30769 -389.30769 -0.24922052 -0.96955936 -0.22086832 0.44276612 -389.30769 0 1640600 -389.30769 -389.30769 -0.00033758322 0.00038671725 -0.0017709545 0.0003714876 -389.30769 0 1640700 -389.30769 -389.30769 -0.00012711042 -6.491462e-05 -0.00020439496 -0.00011202169 -389.30769 0 1640800 -389.30769 -389.30769 -3.284006e-07 2.4317843e-06 -8.5774492e-06 5.1604631e-06 -389.30769 0 1640852 -389.30769 -389.30769 5.3592533e-07 -4.5362402e-08 2.4855109e-06 -8.3237247e-07 -389.30769 0 Loop time of 0.778058 on 1 procs for 680 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3006207 -389.307693881 -389.307693881 Force two-norm initial, final = 0.842356 3.16412e-09 Force max component initial, final = 0.765282 2.99625e-09 Final line search alpha, max atom move = 1 2.99625e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63512 | 0.63512 | 0.63512 | 0.0 | 81.63 Neigh | 0.051529 | 0.051529 | 0.051529 | 0.0 | 6.62 Comm | 0.023665 | 0.023665 | 0.023665 | 0.0 | 3.04 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.09 Other | | 0.06687 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 110 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640852 -389.38674 -389.38674 -265.27222 -133.93057 -121.47754 -540.40856 -389.38674 0 1640900 -389.39101 -389.39101 -16.351869 -1.3206532 -44.643811 -3.0911432 -389.39101 0 1641000 -389.39123 -389.39123 -1.0037503 2.2073122 -3.2033928 -2.0151705 -389.39123 0 1641100 -389.39123 -389.39123 -1.11939 -1.5533469 -2.3987909 0.59396786 -389.39123 0 1641200 -389.39124 -389.39124 -1.5093471 -0.98950824 -0.67963184 -2.8589013 -389.39124 0 1641300 -389.39124 -389.39124 -0.10310478 -0.31360284 -0.12596976 0.13025825 -389.39124 0 1641400 -389.39124 -389.39124 0.00096697181 0.0023127756 -0.0011652009 0.0017533408 -389.39124 0 1641500 -389.39124 -389.39124 0.00026510367 0.00042420967 3.9337277e-05 0.00033176407 -389.39124 0 1641600 -389.39124 -389.39124 -5.265665e-07 -5.1057081e-07 -4.1131204e-07 -6.5781664e-07 -389.39124 0 1641700 -389.39124 -389.39124 -6.4852586e-08 -4.493308e-08 -7.1742616e-08 -7.7882062e-08 -389.39124 0 1641742 -389.39124 -389.39124 3.3801417e-10 2.8473454e-10 5.3664288e-10 1.9266508e-10 -389.39124 0 Loop time of 0.960267 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386738349 -389.391235675 -389.391235675 Force two-norm initial, final = 0.707561 3.46127e-12 Force max component initial, final = 0.651464 9.07099e-13 Final line search alpha, max atom move = 1 9.07099e-13 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80854 | 0.80854 | 0.80854 | 0.0 | 84.20 Neigh | 0.03797 | 0.03797 | 0.03797 | 0.0 | 3.95 Comm | 0.028055 | 0.028055 | 0.028055 | 0.0 | 2.92 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.10 Other | | 0.08461 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1641742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641742 -389.45865 -389.45865 -209.28455 -101.1588 -91.741221 -434.95363 -389.45865 0 1641800 -389.46109 -389.46109 -21.810883 2.3036393 -60.510084 -7.2262042 -389.46109 0 1641900 -389.46117 -389.46117 -4.7008126 -2.9626611 -4.1537081 -6.9860687 -389.46117 0 1642000 -389.46118 -389.46118 -5.2468344 -2.2778316 -6.3887261 -7.0739454 -389.46118 0 1642100 -389.46118 -389.46118 -2.1960396 -2.3469194 -2.2169105 -2.024289 -389.46118 0 1642200 -389.46119 -389.46119 0.43489477 0.0879811 0.55143541 0.66526778 -389.46119 0 1642300 -389.46119 -389.46119 0.51203406 0.82805805 0.071981297 0.63606282 -389.46119 0 1642400 -389.46119 -389.46119 0.24202479 0.28320622 0.4063742 0.036493963 -389.46119 0 1642500 -389.46119 -389.46119 0.14564257 0.60463978 -0.23264778 0.064935705 -389.46119 0 1642600 -389.46119 -389.46119 0.04796334 0.049634238 -0.028920009 0.12317579 -389.46119 0 1642700 -389.46119 -389.46119 0.0037455428 -0.00053668006 -0.002371485 0.014144794 -389.46119 0 1642800 -389.46119 -389.46119 -7.755071e-08 -1.4805268e-05 -2.2041112e-05 3.6613728e-05 -389.46119 0 1642900 -389.46119 -389.46119 4.0900403e-08 4.0569046e-08 5.0751504e-08 3.1380658e-08 -389.46119 0 1642995 -389.46119 -389.46119 -7.4950004e-11 7.7143989e-09 -1.575443e-08 7.8151815e-09 -389.46119 0 Loop time of 1.39978 on 1 procs for 1253 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458650324 -389.461189982 -389.461189982 Force two-norm initial, final = 0.564358 3.76391e-11 Force max component initial, final = 0.524091 1.8976e-11 Final line search alpha, max atom move = 1 1.8976e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1838 | 1.1838 | 1.1838 | 0.0 | 84.57 Neigh | 0.047004 | 0.047004 | 0.047004 | 0.0 | 3.36 Comm | 0.040729 | 0.040729 | 0.040729 | 0.0 | 2.91 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.02 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.09 Other | | 0.1266 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642995 -389.5108 -389.5108 -155.08032 -82.702213 -61.277113 -321.26163 -389.5108 0 1643000 -389.51136 -389.51136 48.002023 -77.229771 -99.966619 321.20246 -389.51136 0 1643100 -389.51198 -389.51198 5.852139 5.4874966 5.5925957 6.4763247 -389.51198 0 1643200 -389.51199 -389.51199 0.29554649 -0.32535897 0.78150913 0.4304893 -389.51199 0 1643300 -389.51199 -389.51199 0.33629064 0.047012293 0.58255226 0.37930735 -389.51199 0 1643400 -389.51199 -389.51199 0.011250317 0.024699279 -0.027474005 0.036525676 -389.51199 0 1643500 -389.51199 -389.51199 -0.010504999 -0.011265939 -0.016613295 -0.0036357624 -389.51199 0 1643600 -389.51199 -389.51199 0.045761326 0.054871 0.029455301 0.052957678 -389.51199 0 1643700 -389.51199 -389.51199 -0.024128411 -0.027133131 -0.023600971 -0.021651131 -389.51199 0 1643800 -389.51199 -389.51199 -0.00048103175 -0.00035076678 -0.00052314398 -0.00056918448 -389.51199 0 1643900 -389.51199 -389.51199 -1.0726714e-06 -1.2422069e-06 -9.7704234e-07 -9.9876493e-07 -389.51199 0 1643947 -389.51199 -389.51199 -3.5392641e-09 -1.477277e-08 3.4178096e-09 7.3716862e-10 -389.51199 0 Loop time of 0.98507 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.510796165 -389.511992876 -389.511992876 Force two-norm initial, final = 0.41577 2.03308e-11 Force max component initial, final = 0.386967 1.77884e-11 Final line search alpha, max atom move = 1 1.77884e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84714 | 0.84714 | 0.84714 | 0.0 | 86.00 Neigh | 0.021379 | 0.021379 | 0.021379 | 0.0 | 2.17 Comm | 0.028049 | 0.028049 | 0.028049 | 0.0 | 2.85 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.10 Other | | 0.08734 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 : 1643947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643947 -389.54043 -389.54043 -100.56219 -65.871255 -32.324386 -203.49091 -389.54043 0 1644000 -389.54079 -389.54079 -5.9595852 -2.9509279 -9.6606703 -5.2671575 -389.54079 0 1644100 -389.54082 -389.54082 -4.3297083 -1.8518941 -1.2789402 -9.8582906 -389.54082 0 1644200 -389.54082 -389.54082 -2.7385 -4.5620333 0.017669528 -3.6711363 -389.54082 0 1644300 -389.54083 -389.54083 12.061035 12.932062 15.084099 8.1669449 -389.54083 0 1644400 -389.54083 -389.54083 -0.027516016 -0.16244457 0.14128247 -0.061385947 -389.54083 0 1644500 -389.54083 -389.54083 -0.0066189953 0.00066107306 -0.00827103 -0.012247029 -389.54083 0 1644577 -389.54083 -389.54083 0.0039220781 0.0055293394 0.0011554406 0.0050814542 -389.54083 0 Loop time of 0.735266 on 1 procs for 630 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 = -389.540431699 -389.540829041 -389.540829041 Force two-norm initial, final = 0.264857 9.46253e-06 Force max component initial, final = 0.245052 6.65749e-06 Final line search alpha, max atom move = 1 6.65749e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59098 | 0.59098 | 0.59098 | 0.0 | 80.38 Neigh | 0.057525 | 0.057525 | 0.057525 | 0.0 | 7.82 Comm | 0.023327 | 0.023327 | 0.023327 | 0.0 | 3.17 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.09 Other | | 0.06261 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644577 -389.54741 -389.54741 -42.884247 -38.758558 -6.1711412 -83.72304 -389.54741 0 1644600 -389.54745 -389.54745 -0.13268791 1.2237339 -1.3111072 -0.31069044 -389.54745 0 1644700 -389.54746 -389.54746 0.19797392 1.2378811 -0.50423876 -0.13972061 -389.54746 0 1644800 -389.54746 -389.54746 0.019047004 0.033189355 0.043652002 -0.019700344 -389.54746 0 1644900 -389.54746 -389.54746 0.058482182 0.046834621 0.066915371 0.061696555 -389.54746 0 1645000 -389.54746 -389.54746 0.00017537835 -0.0041641097 0.0059297316 -0.0012394868 -389.54746 0 1645100 -389.54746 -389.54746 1.6524376e-06 2.6518805e-06 -3.4459627e-06 5.7513951e-06 -389.54746 0 1645200 -389.54746 -389.54746 1.3359964e-07 2.1484538e-07 7.5777887e-08 1.1017567e-07 -389.54746 0 1645283 -389.54746 -389.54746 -4.2256214e-10 2.4547481e-09 -2.4089736e-09 -1.3134609e-09 -389.54746 0 Loop time of 0.762995 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547414765 -389.547458948 -389.547458948 Force two-norm initial, final = 0.111938 6.69126e-12 Force max component initial, final = 0.100808 2.95553e-12 Final line search alpha, max atom move = 1 2.95553e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6565 | 0.6565 | 0.6565 | 0.0 | 86.04 Neigh | 0.014789 | 0.014789 | 0.014789 | 0.0 | 1.94 Comm | 0.021521 | 0.021521 | 0.021521 | 0.0 | 2.82 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.10 Other | | 0.06926 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 1645283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645283 -389.53383 -389.53383 14.187437 -3.6988059 15.090636 31.170481 -389.53383 0 1645300 -389.53387 -389.53387 -2.5248325 -11.039992 -7.5329556 10.99845 -389.53387 0 1645400 -389.53387 -389.53387 -0.7455371 -0.54200666 -1.0068434 -0.68776122 -389.53387 0 1645500 -389.53387 -389.53387 -0.058848959 0.026234321 -0.053552708 -0.14922849 -389.53387 0 1645600 -389.53387 -389.53387 -0.086267263 -0.1358713 -0.030515601 -0.092414886 -389.53387 0 1645700 -389.53387 -389.53387 -0.0090698816 -0.024796915 -0.0024302868 1.7556699e-05 -389.53387 0 1645800 -389.53387 -389.53387 6.4428472e-06 1.2272194e-05 5.7765762e-06 1.2797715e-06 -389.53387 0 1645900 -389.53387 -389.53387 -2.6647594e-07 6.5196355e-07 -5.8124826e-07 -8.7014312e-07 -389.53387 0 1645952 -389.53387 -389.53387 -2.193961e-08 -1.5095114e-08 -3.1381638e-08 -1.9342078e-08 -389.53387 0 Loop time of 0.717474 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.533827558 -389.533874907 -389.533874907 Force two-norm initial, final = 0.0485637 5.18804e-11 Force max component initial, final = 0.037529 3.77838e-11 Final line search alpha, max atom move = 1 3.77838e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62442 | 0.62442 | 0.62442 | 0.0 | 87.03 Neigh | 0.0078526 | 0.0078526 | 0.0078526 | 0.0 | 1.09 Comm | 0.019906 | 0.019906 | 0.019906 | 0.0 | 2.77 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.10 Other | | 0.06443 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 1645952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645952 -389.50359 -389.50359 65.763826 32.819795 29.571104 134.90058 -389.50359 0 1646000 -389.50387 -389.50387 7.9181026 7.4482809 10.809501 5.4965258 -389.50387 0 1646100 -389.50388 -389.50388 -0.064850423 0.0047456537 -0.12736589 -0.071931037 -389.50388 0 1646200 -389.50388 -389.50388 -0.026224895 -0.012110567 -0.044940478 -0.021623641 -389.50388 0 1646300 -389.50388 -389.50388 -0.01970257 -0.015538212 -0.026103684 -0.017465815 -389.50388 0 1646400 -389.50389 -389.50389 -0.002920695 0.011203405 -0.014442868 -0.0055226227 -389.50389 0 1646500 -389.50389 -389.50389 -8.9907229e-05 0.00039713919 -1.1806529e-05 -0.00065505434 -389.50389 0 1646600 -389.50389 -389.50389 -3.6209124e-08 -4.7302093e-07 -3.5038322e-07 7.1477678e-07 -389.50389 0 1646626 -389.50389 -389.50389 -1.0932426e-09 9.6693513e-09 6.4131258e-09 -1.9362205e-08 -389.50389 0 Loop time of 0.723722 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.503586535 -389.503885019 -389.503885019 Force two-norm initial, final = 0.178493 4.10026e-11 Force max component initial, final = 0.162423 2.33113e-11 Final line search alpha, max atom move = 1 2.33113e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61877 | 0.61877 | 0.61877 | 0.0 | 85.50 Neigh | 0.019835 | 0.019835 | 0.019835 | 0.0 | 2.74 Comm | 0.020391 | 0.020391 | 0.020391 | 0.0 | 2.82 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.09 Other | | 0.0639 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 1646626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646626 -389.46184 -389.46184 108.7077 66.337277 37.23283 222.553 -389.46184 0 1646700 -389.4625 -389.4625 2.0231697 -4.5290453 -5.5545051 16.15306 -389.4625 0 1646800 -389.46252 -389.46252 0.31211039 0.19949907 0.41190118 0.32493092 -389.46252 0 1646900 -389.46252 -389.46252 0.092950389 -0.0048003379 0.18276204 0.10088947 -389.46252 0 1647000 -389.46252 -389.46252 -0.01726997 0.057429056 -0.040940652 -0.068298313 -389.46252 0 1647100 -389.46252 -389.46252 0.020102336 -0.005370296 0.02812537 0.037551935 -389.46252 0 1647200 -389.46252 -389.46252 -0.0012292469 -0.0012457293 -0.0015901122 -0.0008518992 -389.46252 0 1647300 -389.46252 -389.46252 4.9523453e-05 0.00010915114 5.3920575e-05 -1.4501361e-05 -389.46252 0 1647400 -389.46252 -389.46252 4.7974102e-08 1.3332156e-07 -1.3967589e-07 1.5027664e-07 -389.46252 0 1647497 -389.46252 -389.46252 2.2180039e-09 2.108287e-09 -2.1878307e-09 6.7335554e-09 -389.46252 0 Loop time of 0.96763 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461839608 -389.462519901 -389.462519901 Force two-norm initial, final = 0.292176 1.15171e-11 Force max component initial, final = 0.267985 8.10743e-12 Final line search alpha, max atom move = 1 8.10743e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82791 | 0.82791 | 0.82791 | 0.0 | 85.56 Neigh | 0.024999 | 0.024999 | 0.024999 | 0.0 | 2.58 Comm | 0.027384 | 0.027384 | 0.027384 | 0.0 | 2.83 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.09 Other | | 0.08625 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647497 -389.50395 -389.50395 -115.33519 -45.502913 -66.134356 -234.36831 -389.50395 0 1647500 -389.50402 -389.50402 120.55615 72.07557 87.351537 202.24133 -389.50402 0 1647600 -389.50468 -389.50468 14.868554 17.523593 11.986937 15.095131 -389.50468 0 1647700 -389.50468 -389.50468 0.028300564 0.045157802 0.017124869 0.022619022 -389.50468 0 1647800 -389.50468 -389.50468 -0.016850313 -0.017158061 -0.015764383 -0.017628495 -389.50468 0 1647900 -389.50468 -389.50468 3.9839052e-06 -4.0026967e-07 8.4266018e-06 3.9253835e-06 -389.50468 0 1647918 -389.50468 -389.50468 -2.1086342e-08 -1.4304067e-08 -1.7995797e-07 1.3100302e-07 -389.50468 0 Loop time of 0.481026 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.50395358 -389.504683898 -389.504683898 Force two-norm initial, final = 0.307296 5.37377e-09 Force max component initial, final = 0.282259 1.14486e-09 Final line search alpha, max atom move = 0.5 5.72428e-10 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39038 | 0.39038 | 0.39038 | 0.0 | 81.16 Neigh | 0.035495 | 0.035495 | 0.035495 | 0.0 | 7.38 Comm | 0.014528 | 0.014528 | 0.014528 | 0.0 | 3.02 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.09 Other | | 0.0401 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 68 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 : 1647918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647918 -389.45918 -389.45918 136.27429 84.635565 45.958538 278.22878 -389.45918 0 1648000 -389.46005 -389.46005 -0.9030409 -8.9545454 -0.5174745 6.7628971 -389.46005 0 1648100 -389.46007 -389.46007 0.24490812 0.74968351 -0.073657247 0.058698087 -389.46007 0 1648200 -389.46007 -389.46007 -0.73573715 -1.2296474 -0.047343401 -0.93022062 -389.46007 0 1648300 -389.46007 -389.46007 -1.1770422 -1.1529147 -1.4721547 -0.9060573 -389.46007 0 1648363 -389.46007 -389.46007 0.0052035315 -2.8932904e-05 0.017295658 -0.001656131 -389.46007 0 Loop time of 0.517357 on 1 procs for 445 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45918039 -389.460072354 -389.460072354 Force two-norm initial, final = 0.362684 6.83347e-05 Force max component initial, final = 0.335024 2.08331e-05 Final line search alpha, max atom move = 1 2.08331e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43191 | 0.43191 | 0.43191 | 0.0 | 83.48 Neigh | 0.023868 | 0.023868 | 0.023868 | 0.0 | 4.61 Comm | 0.015125 | 0.015125 | 0.015125 | 0.0 | 2.92 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.10 Other | | 0.04585 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 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 : 1648363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648363 -389.4127 -389.4127 158.55919 103.93867 44.816782 326.92213 -389.4127 0 1648400 -389.41374 -389.41374 -5.4950794 -2.7013289 -0.63632114 -13.147588 -389.41374 0 1648500 -389.41388 -389.41388 0.21476145 0.028882961 -0.21830787 0.83370927 -389.41388 0 1648600 -389.41388 -389.41388 -0.56157982 -0.038538275 -0.63140001 -1.0148012 -389.41388 0 1648700 -389.41388 -389.41388 -0.025262107 -0.047552416 0.028129607 -0.056363511 -389.41388 0 1648800 -389.41388 -389.41388 3.5374839e-05 0.0090810275 0.007032171 -0.016007074 -389.41388 0 1648900 -389.41388 -389.41388 0.00015282754 -0.0023848471 0.0010909246 0.0017524051 -389.41388 0 1649000 -389.41388 -389.41388 -2.0931751e-05 -2.0039051e-05 -2.0561114e-05 -2.2195089e-05 -389.41388 0 1649100 -389.41388 -389.41388 5.133211e-07 4.7879057e-07 5.0309012e-07 5.5808262e-07 -389.41388 0 1649182 -389.41388 -389.41388 -9.6801229e-10 -5.0383094e-09 -1.6430527e-08 1.85648e-08 -389.41388 0 Loop time of 0.951048 on 1 procs for 819 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 = -389.412702389 -389.413882294 -389.413882294 Force two-norm initial, final = 0.424779 3.2433e-11 Force max component initial, final = 0.393738 2.23562e-11 Final line search alpha, max atom move = 1 2.23562e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79082 | 0.79082 | 0.79082 | 0.0 | 83.15 Neigh | 0.046991 | 0.046991 | 0.046991 | 0.0 | 4.94 Comm | 0.028205 | 0.028205 | 0.028205 | 0.0 | 2.97 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.10 Other | | 0.0839 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 Dangerous builds = 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 : 1649182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649182 -389.36958 -389.36958 169.261 113.64723 41.45596 352.67981 -389.36958 0 1649200 -389.37054 -389.37054 -9.7334293 -7.2815284 -8.486382 -13.432378 -389.37054 0 1649300 -389.37088 -389.37088 -5.6018694 -5.3473897 -6.0813389 -5.3768794 -389.37088 0 1649400 -389.37089 -389.37089 -1.0758144 -1.2549179 -1.199033 -0.77349233 -389.37089 0 1649500 -389.37089 -389.37089 -0.20024222 -0.70320231 0.19499564 -0.092519991 -389.37089 0 1649600 -389.37089 -389.37089 0.13380638 0.11695745 0.13762046 0.14684125 -389.37089 0 1649700 -389.37089 -389.37089 0.0014184478 -6.1802597e-05 0.00051045663 0.0038066893 -389.37089 0 1649800 -389.37089 -389.37089 0.00016406125 0.00049397444 0.0002031109 -0.00020490158 -389.37089 0 1649900 -389.37089 -389.37089 2.2244567e-06 5.3750428e-06 -1.330532e-06 2.6288593e-06 -389.37089 0 1650000 -389.37089 -389.37089 8.586325e-08 7.1434412e-08 9.1368338e-08 9.4786999e-08 -389.37089 0 1650100 -389.37089 -389.37089 -3.7502648e-10 -4.3586935e-09 8.5702296e-09 -5.3366156e-09 -389.37089 0 1650167 -389.37089 -389.37089 -1.7705629e-09 -2.1955291e-09 -2.1621258e-09 -9.5403373e-10 -389.37089 0 Loop time of 1.11842 on 1 procs for 985 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36957876 -389.370892785 -389.370892785 Force two-norm initial, final = 0.456449 5.63327e-12 Force max component initial, final = 0.424867 2.64549e-12 Final line search alpha, max atom move = 1 2.64549e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94994 | 0.94994 | 0.94994 | 0.0 | 84.94 Neigh | 0.035951 | 0.035951 | 0.035951 | 0.0 | 3.21 Comm | 0.031818 | 0.031818 | 0.031818 | 0.0 | 2.84 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.10 Other | | 0.09937 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 71 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650167 -389.3335 -389.3335 166.96077 110.56034 36.966686 353.35529 -389.3335 0 1650200 -389.33461 -389.33461 -7.1030399 9.8242069 -46.434975 15.301649 -389.33461 0 1650300 -389.33474 -389.33474 0.19043518 0.55171083 0.076229965 -0.056635265 -389.33474 0 1650400 -389.33474 -389.33474 0.33194137 0.084786793 0.43136664 0.47967068 -389.33474 0 1650500 -389.33474 -389.33474 0.8834392 0.99275645 1.0315457 0.62601542 -389.33474 0 1650600 -389.33474 -389.33474 -0.2653581 -0.4028625 0.083819754 -0.47703157 -389.33474 0 1650700 -389.33474 -389.33474 -0.039785925 -0.038951795 -0.055307994 -0.025097985 -389.33474 0 1650800 -389.33474 -389.33474 -0.12738558 0.033483156 -0.21486925 -0.20077063 -389.33474 0 1650900 -389.33474 -389.33474 -0.088109109 -0.14367663 -0.0058819776 -0.11476872 -389.33474 0 1651000 -389.33474 -389.33474 -0.00087490007 0.00057698487 -0.0017550751 -0.00144661 -389.33474 0 1651100 -389.33474 -389.33474 -8.4427237e-08 -5.6036392e-06 5.8680987e-06 -5.177412e-07 -389.33474 0 1651200 -389.33474 -389.33474 7.57655e-07 8.3822217e-07 8.8477182e-07 5.4997102e-07 -389.33474 0 1651300 -389.33474 -389.33474 -8.8891829e-08 -2.1368485e-08 -1.8563012e-07 -5.9676885e-08 -389.33474 0 1651361 -389.33474 -389.33474 -1.7484321e-08 -1.2221006e-08 -3.438046e-08 -5.8514957e-09 -389.33474 0 Loop time of 1.26196 on 1 procs for 1194 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333504544 -389.334742111 -389.334742111 Force two-norm initial, final = 0.454226 4.65487e-11 Force max component initial, final = 0.425801 4.145e-11 Final line search alpha, max atom move = 1 4.145e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0962 | 1.0962 | 1.0962 | 0.0 | 86.87 Neigh | 0.016323 | 0.016323 | 0.016323 | 0.0 | 1.29 Comm | 0.034962 | 0.034962 | 0.034962 | 0.0 | 2.77 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.10 Other | | 0.113 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651361 -389.30668 -389.30668 150.62199 91.761818 31.817746 328.2864 -389.30668 0 1651400 -389.30751 -389.30751 -14.30969 -35.104581 16.572488 -24.396976 -389.30751 0 1651500 -389.30764 -389.30764 0.75274917 1.3475225 0.046555866 0.86416915 -389.30764 0 1651600 -389.30764 -389.30764 -0.14453919 0.21879643 0.27057773 -0.92299174 -389.30764 0 1651700 -389.30764 -389.30764 -0.20034119 0.50514277 -0.78678338 -0.31938296 -389.30764 0 1651800 -389.30764 -389.30764 0.076357097 0.30996422 0.016637843 -0.097530773 -389.30764 0 1651900 -389.30764 -389.30764 0.057687724 0.071774995 0.12078094 -0.019492766 -389.30764 0 1652000 -389.30764 -389.30764 0.058933247 -0.015667979 0.078925483 0.11354224 -389.30764 0 1652100 -389.30764 -389.30764 0.01303067 -0.012333091 0.02943918 0.021985921 -389.30764 0 1652200 -389.30764 -389.30764 -0.00034791256 -0.00092271937 -0.000628935 0.00050791669 -389.30764 0 1652300 -389.30764 -389.30764 -1.9202164e-05 -1.3589854e-05 -2.0155497e-05 -2.3861141e-05 -389.30764 0 1652400 -389.30764 -389.30764 -6.90727e-08 -2.2132789e-08 2.1120044e-08 -2.0620536e-07 -389.30764 0 1652404 -389.30764 -389.30764 1.7062847e-07 1.3932378e-07 3.5646676e-07 1.6094858e-08 -389.30764 0 Loop time of 1.15114 on 1 procs for 1043 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 = -389.306675856 -389.307641888 -389.307641888 Force two-norm initial, final = 0.41673 6.85086e-10 Force max component initial, final = 0.395706 4.29872e-10 Final line search alpha, max atom move = 1 4.29872e-10 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97639 | 0.97639 | 0.97639 | 0.0 | 84.82 Neigh | 0.039247 | 0.039247 | 0.039247 | 0.0 | 3.41 Comm | 0.032645 | 0.032645 | 0.032645 | 0.0 | 2.84 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.10 Other | | 0.1015 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1652404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652404 -389.28988 -389.28988 124.26252 60.757116 28.166061 283.86439 -389.28988 0 1652500 -389.29048 -389.29048 0.92066659 -0.67340881 2.6315676 0.80384098 -389.29048 0 1652600 -389.29049 -389.29049 -0.084326923 0.054875931 -0.33915932 0.031302623 -389.29049 0 1652700 -389.29049 -389.29049 -0.12281682 -0.046437982 -0.42565063 0.10363816 -389.29049 0 1652800 -389.29049 -389.29049 0.13868542 0.30403456 -0.02850502 0.14052671 -389.29049 0 1652900 -389.29049 -389.29049 -0.00029338467 -0.00069632569 0.0019867159 -0.0021705443 -389.29049 0 1652942 -389.29049 -389.29049 -0.00061335299 -0.0011631185 -0.0029037674 0.0022268269 -389.29049 0 Loop time of 0.59411 on 1 procs for 538 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289875576 -389.290492232 -389.290492232 Force two-norm initial, final = 0.353967 4.7094e-06 Force max component initial, final = 0.342252 3.50234e-06 Final line search alpha, max atom move = 1 3.50234e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.485 | 0.485 | 0.485 | 0.0 | 81.64 Neigh | 0.041642 | 0.041642 | 0.041642 | 0.0 | 7.01 Comm | 0.017787 | 0.017787 | 0.017787 | 0.0 | 2.99 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.09 Other | | 0.04905 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 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 : 1652942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652942 -389.283 -389.283 92.579596 23.479528 27.413047 226.84621 -389.283 0 1653000 -389.28329 -389.28329 -10.036224 -14.604021 5.2994952 -20.804145 -389.28329 0 1653100 -389.28332 -389.28332 -0.9857618 -1.032759 -1.0471075 -0.87741891 -389.28332 0 1653200 -389.28332 -389.28332 -0.03666326 0.093364651 -0.27876849 0.075414062 -389.28332 0 1653300 -389.28332 -389.28332 -0.0012730274 -0.0014347495 -0.0011127877 -0.001271545 -389.28332 0 1653400 -389.28332 -389.28332 -2.8659668e-08 -5.3350563e-08 -5.7581888e-08 2.4953448e-08 -389.28332 0 1653450 -389.28332 -389.28332 5.9473322e-08 5.2689808e-08 8.3880264e-08 4.1849894e-08 -389.28332 0 Loop time of 0.549402 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.282999243 -389.283315911 -389.283315911 Force two-norm initial, final = 0.278198 1.31092e-10 Force max component initial, final = 0.273566 1.01181e-10 Final line search alpha, max atom move = 1 1.01181e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46426 | 0.46426 | 0.46426 | 0.0 | 84.50 Neigh | 0.02126 | 0.02126 | 0.02126 | 0.0 | 3.87 Comm | 0.015853 | 0.015853 | 0.015853 | 0.0 | 2.89 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.10 Other | | 0.04739 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 1653450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653450 -389.28544 -389.28544 58.261806 -16.087873 28.194279 162.67901 -389.28544 0 1653500 -389.28557 -389.28557 3.7049492 3.9146046 3.6178818 3.5823611 -389.28557 0 1653600 -389.28559 -389.28559 0.40358779 1.0960767 -0.28769368 0.4023803 -389.28559 0 1653700 -389.28559 -389.28559 0.38493293 0.30152834 0.63396658 0.21930388 -389.28559 0 1653800 -389.28559 -389.28559 0.25840774 0.2019068 0.048866836 0.52444958 -389.28559 0 1653900 -389.28559 -389.28559 -0.011918224 -0.010426323 -0.013139961 -0.012188389 -389.28559 0 1654000 -389.28559 -389.28559 -2.1092057e-05 6.330059e-05 6.8177501e-05 -0.00019475426 -389.28559 0 1654100 -389.28559 -389.28559 -6.619215e-06 -4.8979462e-06 9.7282962e-07 -1.5932528e-05 -389.28559 0 1654153 -389.28559 -389.28559 2.5068199e-07 3.7414191e-05 4.6577709e-05 -8.3239855e-05 -389.28559 0 Loop time of 0.792373 on 1 procs for 703 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 = -389.285438403 -389.285585443 -389.285585443 Force two-norm initial, final = 0.201734 1.24195e-07 Force max component initial, final = 0.196215 1.00389e-07 Final line search alpha, max atom move = 1 1.00389e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68212 | 0.68212 | 0.68212 | 0.0 | 86.09 Neigh | 0.016565 | 0.016565 | 0.016565 | 0.0 | 2.09 Comm | 0.022276 | 0.022276 | 0.022276 | 0.0 | 2.81 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.10 Other | | 0.07041 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1654153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654153 -389.29624 -389.29624 24.976333 -52.26914 29.826868 97.37127 -389.29624 0 1654200 -389.29636 -389.29636 1.6086724 7.9220552 -7.5817365 4.4856984 -389.29636 0 1654300 -389.29636 -389.29636 1.1808276 0.29286735 1.1390196 2.1105957 -389.29636 0 1654400 -389.29636 -389.29636 0.41834481 0.7621116 -0.30933275 0.80225558 -389.29636 0 1654500 -389.29636 -389.29636 0.32388641 0.6626665 0.027216732 0.28177601 -389.29636 0 1654600 -389.29636 -389.29636 -0.20532081 -0.16549424 -0.18788921 -0.26257898 -389.29636 0 1654700 -389.29636 -389.29636 -0.00059673715 0.00042688911 0.00068133195 -0.0028984325 -389.29636 0 1654800 -389.29636 -389.29636 -0.00092708459 -0.0011264607 0.00017600626 -0.0018307993 -389.29636 0 1654900 -389.29636 -389.29636 -2.1033441e-06 1.1347093e-05 -1.7851384e-05 1.9425852e-07 -389.29636 0 1655000 -389.29636 -389.29636 2.6351375e-07 2.4472128e-07 3.0527501e-07 2.4054496e-07 -389.29636 0 1655038 -389.29636 -389.29636 4.8713665e-09 8.5702589e-09 6.4027758e-10 5.4035631e-09 -389.29636 0 Loop time of 0.948919 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296239149 -389.296362393 -389.296362393 Force two-norm initial, final = 0.14329 1.31686e-11 Force max component initial, final = 0.117455 1.03395e-11 Final line search alpha, max atom move = 1 1.03395e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82692 | 0.82692 | 0.82692 | 0.0 | 87.14 Neigh | 0.0099437 | 0.0099437 | 0.0099437 | 0.0 | 1.05 Comm | 0.025901 | 0.025901 | 0.025901 | 0.0 | 2.73 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.09 Other | | 0.08508 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 1655038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655038 -389.31403 -389.31403 -4.0118076 -80.227225 31.830768 36.361033 -389.31403 0 1655100 -389.31423 -389.31423 -0.024891823 0.77548566 0.48988387 -1.340045 -389.31423 0 1655200 -389.31423 -389.31423 -0.00049767666 -0.0017321469 0.0026337094 -0.0023945924 -389.31423 0 1655300 -389.31423 -389.31423 7.5965659e-05 0.00015245897 -1.1153936e-06 7.6553397e-05 -389.31423 0 1655400 -389.31423 -389.31423 -2.1834306e-07 -6.4810569e-07 3.6410586e-07 -3.7102936e-07 -389.31423 0 1655500 -389.31423 -389.31423 -1.3291684e-08 -1.8057783e-08 -1.0227673e-08 -1.1589596e-08 -389.31423 0 1655573 -389.31423 -389.31423 -3.0495876e-09 -2.3343956e-09 -2.507563e-09 -4.3068041e-09 -389.31423 0 Loop time of 0.594359 on 1 procs for 535 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 = -389.31402894 -389.314225167 -389.314225167 Force two-norm initial, final = 0.123894 8.37504e-12 Force max component initial, final = 0.0967776 5.1949e-12 Final line search alpha, max atom move = 1 5.1949e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51958 | 0.51958 | 0.51958 | 0.0 | 87.42 Neigh | 0.0021679 | 0.0021679 | 0.0021679 | 0.0 | 0.36 Comm | 0.016387 | 0.016387 | 0.016387 | 0.0 | 2.76 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.10 Other | | 0.05551 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 4 Dangerous builds = 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 : 1655573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655573 -389.33684 -389.33684 -27.224035 -98.278673 33.072964 -16.466397 -389.33684 0 1655600 -389.33712 -389.33712 -3.7584889 3.7257683 -8.2840572 -6.7171778 -389.33712 0 1655700 -389.33712 -389.33712 -2.329021 -0.53878046 -4.1220441 -2.3262385 -389.33712 0 1655800 -389.33713 -389.33713 -0.29873479 -0.14061668 -0.25789408 -0.49769362 -389.33713 0 1655900 -389.33713 -389.33713 -0.37144922 -0.76389699 -0.036775038 -0.31367562 -389.33713 0 1656000 -389.33713 -389.33713 0.040851881 0.044125398 0.029938665 0.048491579 -389.33713 0 1656100 -389.33713 -389.33713 0.00024182285 0.00017636676 0.00029968746 0.00024941433 -389.33713 0 1656200 -389.33713 -389.33713 1.9796662e-07 -1.3373296e-07 3.7730717e-07 3.5032566e-07 -389.33713 0 1656300 -389.33713 -389.33713 -7.2027985e-09 8.5442781e-08 -7.3258384e-08 -3.3792792e-08 -389.33713 0 1656400 -389.33713 -389.33713 -4.6040566e-09 -6.9795705e-09 -2.8043074e-09 -4.0282918e-09 -389.33713 0 1656407 -389.33713 -389.33713 -1.7700347e-10 2.7029795e-10 -5.4619835e-10 -2.5511001e-10 -389.33713 0 Loop time of 0.956792 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336836706 -389.337125346 -389.337125346 Force two-norm initial, final = 0.139597 1.32876e-12 Force max component initial, final = 0.11855 6.5875e-13 Final line search alpha, max atom move = 1 6.5875e-13 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83609 | 0.83609 | 0.83609 | 0.0 | 87.38 Neigh | 0.0057733 | 0.0057733 | 0.0057733 | 0.0 | 0.60 Comm | 0.025893 | 0.025893 | 0.025893 | 0.0 | 2.71 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.10 Other | | 0.08789 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 1656407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656407 -389.36194 -389.36194 -43.422583 -105.7515 33.132346 -57.648591 -389.36194 0 1656500 -389.36227 -389.36227 -0.060486293 0.093783338 -0.39717653 0.12193431 -389.36227 0 1656600 -389.36227 -389.36227 -0.072050855 -0.004147217 -0.059798003 -0.15220734 -389.36227 0 1656700 -389.36227 -389.36227 -0.026395928 0.02148857 -0.075333681 -0.025342672 -389.36227 0 1656800 -389.36227 -389.36227 0.004917636 0.0054906235 0.0076389559 0.0016233286 -389.36227 0 1656845 -389.36227 -389.36227 0.0011856584 -0.015206404 1.4486103e-05 0.018748893 -389.36227 0 Loop time of 0.48031 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36194097 -389.362274973 -389.362274973 Force two-norm initial, final = 0.162206 2.91845e-05 Force max component initial, final = 0.127556 2.26141e-05 Final line search alpha, max atom move = 1 2.26141e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42081 | 0.42081 | 0.42081 | 0.0 | 87.61 Neigh | 0.0023212 | 0.0023212 | 0.0023212 | 0.0 | 0.48 Comm | 0.013103 | 0.013103 | 0.013103 | 0.0 | 2.73 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.10 Other | | 0.04351 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1656845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656845 -389.3859 -389.3859 -49.905747 -100.46528 32.344349 -81.596312 -389.3859 0 1656900 -389.38619 -389.38619 -1.3785884 -6.2587379 7.8205551 -5.6975824 -389.38619 0 1657000 -389.3862 -389.3862 0.24996447 -0.050512996 0.39293566 0.40747076 -389.3862 0 1657100 -389.3862 -389.3862 0.46799795 0.45899773 0.63549239 0.30950374 -389.3862 0 1657200 -389.3862 -389.3862 0.0096196239 -0.04971258 0.077381977 0.0011894748 -389.3862 0 1657300 -389.3862 -389.3862 -0.0022987031 -0.00068442355 -0.0025085882 -0.0037030974 -389.3862 0 1657400 -389.3862 -389.3862 6.8643235e-06 -1.2801862e-05 3.9811927e-05 -6.4170942e-06 -389.3862 0 1657500 -389.3862 -389.3862 2.7911506e-06 2.7211227e-06 2.9318859e-06 2.7204431e-06 -389.3862 0 1657600 -389.3862 -389.3862 1.5053422e-07 3.9906023e-07 8.9934125e-08 -3.7391702e-08 -389.3862 0 1657700 -389.3862 -389.3862 -2.3718406e-08 -2.7818459e-08 -3.7229348e-08 -6.1074109e-09 -389.3862 0 1657712 -389.3862 -389.3862 4.4862568e-09 2.5365014e-08 -1.1498311e-08 -4.0793278e-10 -389.3862 0 Loop time of 0.94119 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385902009 -389.3861979 -389.3861979 Force two-norm initial, final = 0.169697 3.3687e-11 Force max component initial, final = 0.12117 3.05933e-11 Final line search alpha, max atom move = 1 3.05933e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82132 | 0.82132 | 0.82132 | 0.0 | 87.26 Neigh | 0.0080783 | 0.0080783 | 0.0080783 | 0.0 | 0.86 Comm | 0.025819 | 0.025819 | 0.025819 | 0.0 | 2.74 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.10 Other | | 0.0848 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1657712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657712 -389.40479 -389.40479 -45.525218 -83.264194 32.88802 -86.19948 -389.40479 0 1657800 -389.40497 -389.40497 -5.0873548 -7.3066484 -3.2474092 -4.7080068 -389.40497 0 1657900 -389.40497 -389.40497 -0.17183552 -0.23336523 -0.36124422 0.079102882 -389.40497 0 1658000 -389.40497 -389.40497 -0.078611073 -0.13999988 -0.062609741 -0.033223598 -389.40497 0 1658100 -389.40497 -389.40497 0.00018198059 0.00046893923 0.0012072978 -0.0011302953 -389.40497 0 1658200 -389.40497 -389.40497 2.8112576e-05 -1.5805659e-05 -4.4891377e-06 0.00010463252 -389.40497 0 1658297 -389.40497 -389.40497 -1.9078942e-06 -7.0065214e-08 -6.0738082e-06 4.2019071e-07 -389.40497 0 Loop time of 0.602708 on 1 procs for 585 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404787197 -389.40497414 -389.40497414 Force two-norm initial, final = 0.155139 8.25434e-09 Force max component initial, final = 0.103954 7.32353e-09 Final line search alpha, max atom move = 1 7.32353e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51895 | 0.51895 | 0.51895 | 0.0 | 86.10 Neigh | 0.013541 | 0.013541 | 0.013541 | 0.0 | 2.25 Comm | 0.016943 | 0.016943 | 0.016943 | 0.0 | 2.81 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.10 Other | | 0.05255 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658297 -389.41452 -389.41452 -30.232931 -57.549147 37.834809 -70.984456 -389.41452 0 1658300 -389.41453 -389.41453 8.6284051 15.287506 -6.9240655 17.521775 -389.41453 0 1658400 -389.41459 -389.41459 0.85851896 1.1308614 0.7277633 0.71693214 -389.41459 0 1658500 -389.41459 -389.41459 0.096629363 0.016652779 0.37456445 -0.10132914 -389.41459 0 1658600 -389.41459 -389.41459 -0.027694648 0.11746702 -0.39358189 0.19303093 -389.41459 0 1658700 -389.41459 -389.41459 -1.0884522e-05 -0.0053916444 -0.0024349859 0.0077939767 -389.41459 0 1658800 -389.41459 -389.41459 0.00050861295 0.00053621321 0.00047911947 0.00051050619 -389.41459 0 1658838 -389.41459 -389.41459 0.0011381768 0.0018457661 0.00088610995 0.00068265436 -389.41459 0 Loop time of 0.580535 on 1 procs for 541 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4145232 -389.414587344 -389.414587344 Force two-norm initial, final = 0.120786 2.62064e-06 Force max component initial, final = 0.0855985 2.22578e-06 Final line search alpha, max atom move = 1 2.22578e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50217 | 0.50217 | 0.50217 | 0.0 | 86.50 Neigh | 0.010126 | 0.010126 | 0.010126 | 0.0 | 1.74 Comm | 0.016019 | 0.016019 | 0.016019 | 0.0 | 2.76 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.11 Other | | 0.05148 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1658838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658838 -389.4114 -389.4114 -6.0634864 -29.71075 47.974555 -36.454265 -389.4114 0 1658900 -389.41141 -389.41141 0.67124593 0.82258311 0.19069852 1.0004562 -389.41141 0 1659000 -389.41141 -389.41141 0.49263491 0.58733371 0.19911969 0.69145132 -389.41141 0 1659100 -389.41141 -389.41141 0.67651559 1.0456761 0.56861897 0.41525166 -389.41141 0 1659200 -389.41141 -389.41141 0.024903711 0.16550238 0.02068879 -0.11148003 -389.41141 0 1659300 -389.41141 -389.41141 0.0028403615 0.0090794414 -0.020427101 0.019868744 -389.41141 0 1659400 -389.41141 -389.41141 -0.017809831 -0.032202756 -0.011801189 -0.00942555 -389.41141 0 1659420 -389.41141 -389.41141 -0.0035782107 0.024898788 -0.027832982 -0.0078004379 -389.41141 0 Loop time of 0.649549 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 = -389.411398039 -389.411413447 -389.411413447 Force two-norm initial, final = 0.0817816 4.75424e-05 Force max component initial, final = 0.0578483 3.35582e-05 Final line search alpha, max atom move = 1 3.35582e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56865 | 0.56865 | 0.56865 | 0.0 | 87.54 Neigh | 0.0037761 | 0.0037761 | 0.0037761 | 0.0 | 0.58 Comm | 0.017582 | 0.017582 | 0.017582 | 0.0 | 2.71 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.10 Other | | 0.05875 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 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 : 1659420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659420 -389.39263 -389.39263 23.826357 -7.283074 62.951394 15.81075 -389.39263 0 1659500 -389.39278 -389.39278 0.28727919 0.34897248 1.018031 -0.50516592 -389.39278 0 1659600 -389.39278 -389.39278 -0.10950976 -0.24431321 -0.0095806961 -0.074635379 -389.39278 0 1659700 -389.39278 -389.39278 -0.033076645 -0.049501574 -0.023855612 -0.02587275 -389.39278 0 1659800 -389.39278 -389.39278 -0.0015628487 0.0034717647 -0.0037454085 -0.0044149021 -389.39278 0 1659900 -389.39278 -389.39278 3.9703085e-05 6.34706e-05 -1.5539526e-06 5.7192609e-05 -389.39278 0 1660000 -389.39278 -389.39278 -1.3606063e-06 -1.3583715e-06 -1.588061e-06 -1.1353865e-06 -389.39278 0 1660075 -389.39278 -389.39278 3.6530265e-09 6.5030388e-09 1.3760295e-09 3.0800111e-09 -389.39278 0 Loop time of 0.707707 on 1 procs for 655 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 = -389.392630523 -389.392776515 -389.392776515 Force two-norm initial, final = 0.0897796 1.38157e-11 Force max component initial, final = 0.0759068 7.84214e-12 Final line search alpha, max atom move = 1 7.84214e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6225 | 0.6225 | 0.6225 | 0.0 | 87.96 Neigh | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.21 Comm | 0.018958 | 0.018958 | 0.018958 | 0.0 | 2.68 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.10 Other | | 0.06388 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1660075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660075 -389.35694 -389.35694 58.402727 8.5888458 81.770476 84.84886 -389.35694 0 1660100 -389.35748 -389.35748 29.650158 6.9437741 40.475103 41.531596 -389.35748 0 1660200 -389.35751 -389.35751 -1.2079765 -0.59503467 -1.4317122 -1.5971826 -389.35751 0 1660300 -389.35751 -389.35751 -0.0026810179 0.33786927 -0.18568289 -0.16022943 -389.35751 0 1660400 -389.35751 -389.35751 -0.17440485 -0.23325136 -0.23447955 -0.055483638 -389.35751 0 1660500 -389.35751 -389.35751 -6.6235516e-05 -0.0010608592 -0.00081489053 0.0016770432 -389.35751 0 1660600 -389.35751 -389.35751 -3.241592e-05 3.2744285e-05 -6.0214475e-05 -6.9777569e-05 -389.35751 0 1660700 -389.35751 -389.35751 -1.3992937e-09 -5.3629763e-09 4.8778301e-09 -3.712735e-09 -389.35751 0 1660704 -389.35751 -389.35751 -1.736613e-09 -4.6802203e-08 1.4080063e-08 2.7512301e-08 -389.35751 0 Loop time of 0.694978 on 1 procs for 629 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 = -389.356941682 -389.357513749 -389.357513749 Force two-norm initial, final = 0.163174 8.88035e-11 Force max component initial, final = 0.102315 5.64481e-11 Final line search alpha, max atom move = 1 5.64481e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60205 | 0.60205 | 0.60205 | 0.0 | 86.63 Neigh | 0.010518 | 0.010518 | 0.010518 | 0.0 | 1.51 Comm | 0.01929 | 0.01929 | 0.01929 | 0.0 | 2.78 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.10 Other | | 0.06232 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660704 -389.3051 -389.3051 101.8499 30.456905 102.9561 172.13671 -389.3051 0 1660800 -389.30652 -389.30652 -2.2404127 -2.351875 0.51547357 -4.8848367 -389.30652 0 1660900 -389.30653 -389.30653 -1.7840574 -2.8317588 -0.69650665 -1.8239067 -389.30653 0 1661000 -389.30653 -389.30653 -0.20011517 -0.18380077 -0.16312776 -0.25341697 -389.30653 0 1661100 -389.30653 -389.30653 -0.0031607379 0.00023297452 -0.010796132 0.0010809436 -389.30653 0 1661200 -389.30653 -389.30653 5.1651741e-06 -3.7494431e-07 2.0503124e-05 -4.6326573e-06 -389.30653 0 1661300 -389.30653 -389.30653 -1.4110221e-07 -8.7084664e-08 -1.5121474e-07 -1.8500722e-07 -389.30653 0 1661367 -389.30653 -389.30653 -1.5049132e-09 -2.8679126e-09 6.2858823e-09 -7.9327094e-09 -389.30653 0 Loop time of 0.737561 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305096631 -389.30653201 -389.30653201 Force two-norm initial, final = 0.271816 1.92815e-11 Force max component initial, final = 0.207596 9.56687e-12 Final line search alpha, max atom move = 1 9.56687e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63052 | 0.63052 | 0.63052 | 0.0 | 85.49 Neigh | 0.021665 | 0.021665 | 0.021665 | 0.0 | 2.94 Comm | 0.020574 | 0.020574 | 0.020574 | 0.0 | 2.79 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.09 Other | | 0.06401 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1661367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661367 -389.2404 -389.2404 155.86316 69.608152 124.36299 273.61832 -389.2404 0 1661400 -389.24305 -389.24305 -107.20331 -136.67262 -1.3734617 -183.56384 -389.24305 0 1661500 -389.24327 -389.24327 7.5502285 10.931222 3.716507 8.0029569 -389.24327 0 1661600 -389.24327 -389.24327 -0.21762402 -0.22376175 -0.27476904 -0.15434127 -389.24327 0 1661700 -389.24327 -389.24327 -0.055863114 -0.048494476 -0.012230348 -0.10686452 -389.24327 0 1661800 -389.24327 -389.24327 -0.02746569 -0.016578937 -0.096693588 0.030875456 -389.24327 0 1661900 -389.24327 -389.24327 -0.0050872595 -0.015054004 -0.026474924 0.02626715 -389.24327 0 1662000 -389.24327 -389.24327 -0.0084558537 -0.0090250072 -0.0098512822 -0.0064912718 -389.24327 0 1662100 -389.24327 -389.24327 -0.0031730556 -0.00862058 0.0024542596 -0.0033528464 -389.24327 0 1662200 -389.24327 -389.24327 -1.1938775e-06 4.1024906e-06 4.9439498e-06 -1.2628073e-05 -389.24327 0 1662300 -389.24327 -389.24327 2.4885737e-09 -4.72497e-10 1.5758521e-08 -7.8203026e-09 -389.24327 0 1662314 -389.24327 -389.24327 5.6377851e-10 -2.0407316e-09 -7.2283206e-10 4.4548992e-09 -389.24327 0 Loop time of 1.06697 on 1 procs for 947 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240400566 -389.24327327 -389.24327327 Force two-norm initial, final = 0.404104 6.3115e-12 Force max component initial, final = 0.330052 5.37369e-12 Final line search alpha, max atom move = 1 5.37369e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90513 | 0.90513 | 0.90513 | 0.0 | 84.83 Neigh | 0.037642 | 0.037642 | 0.037642 | 0.0 | 3.53 Comm | 0.030328 | 0.030328 | 0.030328 | 0.0 | 2.84 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.09 Other | | 0.09265 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 78 Dangerous builds = 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 : 1662314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662314 -389.16903 -389.16903 215.59073 123.4775 142.93202 380.36267 -389.16903 0 1662400 -389.17392 -389.17392 -7.9416272 8.0562515 -12.294928 -19.586205 -389.17392 0 1662500 -389.17395 -389.17395 -1.8301881 -2.5695398 -1.3480056 -1.5730188 -389.17395 0 1662600 -389.17395 -389.17395 -0.0042285439 0.0018497291 -0.031628047 0.017092686 -389.17395 0 1662700 -389.17395 -389.17395 -0.017010504 0.0033869637 -0.018275052 -0.036143422 -389.17395 0 1662795 -389.17395 -389.17395 2.4171714e-05 2.4258081e-05 2.186331e-05 2.6393753e-05 -389.17395 0 Loop time of 0.530149 on 1 procs for 481 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 = -389.169034493 -389.173947298 -389.173947298 Force two-norm initial, final = 0.547609 5.7304e-08 Force max component initial, final = 0.458968 3.18479e-08 Final line search alpha, max atom move = 1 3.18479e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43959 | 0.43959 | 0.43959 | 0.0 | 82.92 Neigh | 0.030498 | 0.030498 | 0.030498 | 0.0 | 5.75 Comm | 0.015637 | 0.015637 | 0.015637 | 0.0 | 2.95 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.09 Other | | 0.04387 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662795 -389.09965 -389.09965 274.35571 187.20854 155.08514 480.77345 -389.09965 0 1662800 -389.10404 -389.10404 -62.141296 -90.649212 -106.87673 11.102056 -389.10404 0 1662900 -389.10692 -389.10692 10.131309 47.342072 -35.371074 18.422928 -389.10692 0 1663000 -389.10698 -389.10698 -1.5970773 -0.90596097 -1.7917889 -2.093482 -389.10698 0 1663100 -389.10698 -389.10698 -3.2081717 -1.6858463 -4.0134966 -3.9251724 -389.10698 0 1663200 -389.10699 -389.10699 -0.60594064 -1.6000196 -1.6330306 1.4152283 -389.10699 0 1663300 -389.10699 -389.10699 0.047097902 0.050549914 0.049383019 0.041360773 -389.10699 0 1663400 -389.10699 -389.10699 -0.0025126623 -0.0041470205 0.0018636102 -0.0052545766 -389.10699 0 1663500 -389.10699 -389.10699 -1.7568137e-07 1.1352826e-05 -4.0904315e-06 -7.789439e-06 -389.10699 0 1663600 -389.10699 -389.10699 3.1129751e-07 2.8364021e-07 3.363357e-07 3.1391662e-07 -389.10699 0 1663638 -389.10699 -389.10699 1.1207517e-08 1.7038402e-08 1.1022887e-08 5.5612629e-09 -389.10699 0 Loop time of 0.955239 on 1 procs for 843 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 = -389.099650496 -389.106994088 -389.106994088 Force two-norm initial, final = 0.68673 3.31926e-11 Force max component initial, final = 0.580418 2.05859e-11 Final line search alpha, max atom move = 1 2.05859e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80091 | 0.80091 | 0.80091 | 0.0 | 83.84 Neigh | 0.044454 | 0.044454 | 0.044454 | 0.0 | 4.65 Comm | 0.02765 | 0.02765 | 0.02765 | 0.0 | 2.89 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.09 Other | | 0.08121 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663638 -389.04188 -389.04188 323.61795 253.15162 157.36326 560.33898 -389.04188 0 1663700 -389.05096 -389.05096 -29.795747 -23.299646 -36.789125 -29.298471 -389.05096 0 1663800 -389.05141 -389.05141 2.2224483 2.5455925 2.0397039 2.0820485 -389.05141 0 1663900 -389.05142 -389.05142 1.9940703 1.9626178 1.8133707 2.2062225 -389.05142 0 1664000 -389.05142 -389.05142 -0.047792071 0.62202453 -0.47884687 -0.28655387 -389.05142 0 1664100 -389.05142 -389.05142 -0.0049684208 -0.02317085 -0.032209076 0.040474663 -389.05142 0 1664200 -389.05142 -389.05142 1.1359138e-05 3.094128e-05 -1.4273756e-05 1.7409892e-05 -389.05142 0 1664300 -389.05142 -389.05142 1.5882145e-08 3.4911964e-07 -4.1634335e-07 1.1487014e-07 -389.05142 0 1664400 -389.05142 -389.05142 -1.4677264e-10 1.1561085e-08 -2.4325768e-08 1.2324365e-08 -389.05142 0 1664402 -389.05142 -389.05142 -1.6509004e-08 -1.8824216e-08 -1.2781966e-08 -1.7920829e-08 -389.05142 0 Loop time of 0.86856 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041884523 -389.051421611 -389.051421611 Force two-norm initial, final = 0.801788 3.70883e-11 Force max component initial, final = 0.676927 2.27604e-11 Final line search alpha, max atom move = 1 2.27604e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72294 | 0.72294 | 0.72294 | 0.0 | 83.23 Neigh | 0.045498 | 0.045498 | 0.045498 | 0.0 | 5.24 Comm | 0.025134 | 0.025134 | 0.025134 | 0.0 | 2.89 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.07397 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1664402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664402 -389.00352 -389.00352 353.14775 309.0698 147.63372 602.73973 -389.00352 0 1664500 -389.01363 -389.01363 11.033004 5.9104144 24.658067 2.5305311 -389.01363 0 1664600 -389.01399 -389.01399 -0.88612107 -0.98266092 -0.11401896 -1.5616833 -389.01399 0 1664700 -389.01399 -389.01399 -0.04610442 0.00061407335 0.0034888752 -0.14241621 -389.01399 0 1664800 -389.01399 -389.01399 -0.00010260925 -6.9731853e-05 -0.00028066328 4.2567391e-05 -389.01399 0 1664900 -389.01399 -389.01399 1.9995545e-05 -4.8618409e-05 4.3007337e-05 6.5597708e-05 -389.01399 0 1665000 -389.01399 -389.01399 -1.4143264e-06 -1.5352281e-06 -2.4385329e-07 -2.4638977e-06 -389.01399 0 1665100 -389.01399 -389.01399 2.8734056e-08 2.5633109e-08 1.6229893e-08 4.4339167e-08 -389.01399 0 1665152 -389.01399 -389.01399 1.7971801e-09 1.9666892e-09 3.8551587e-09 -4.3030764e-10 -389.01399 0 Loop time of 0.867756 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003521554 -389.01399108 -389.01399108 Force two-norm initial, final = 0.869483 7.51295e-12 Force max component initial, final = 0.728751 4.66572e-12 Final line search alpha, max atom move = 1 4.66572e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70567 | 0.70567 | 0.70567 | 0.0 | 81.32 Neigh | 0.061852 | 0.061852 | 0.061852 | 0.0 | 7.13 Comm | 0.026054 | 0.026054 | 0.026054 | 0.0 | 3.00 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.09 Other | | 0.07329 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 131 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665152 -388.98707 -388.98707 354.46868 340.88641 126.81897 595.70066 -388.98707 0 1665200 -388.99598 -388.99598 -4.1900903 -6.862203 -9.5279251 3.8198572 -388.99598 0 1665300 -388.99649 -388.99649 -0.13521066 0.04192582 -0.18541071 -0.26214709 -388.99649 0 1665400 -388.99649 -388.99649 1.9660815 2.6175612 2.7900468 0.49063638 -388.99649 0 1665500 -388.99649 -388.99649 0.77915952 0.31712729 0.59482827 1.425523 -388.99649 0 1665600 -388.99649 -388.99649 -0.19963304 -0.26647854 -0.3223589 -0.01006168 -388.99649 0 1665700 -388.99649 -388.99649 -0.0015993281 -0.013904203 -0.001398203 0.010504422 -388.99649 0 1665789 -388.99649 -388.99649 0.00012633543 0.00014556949 0.0001025326 0.0001309042 -388.99649 0 Loop time of 0.692323 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98706606 -388.996492534 -388.996492534 Force two-norm initial, final = 0.87036 3.71856e-07 Force max component initial, final = 0.720896 1.76288e-07 Final line search alpha, max atom move = 1 1.76288e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56564 | 0.56564 | 0.56564 | 0.0 | 81.70 Neigh | 0.047657 | 0.047657 | 0.047657 | 0.0 | 6.88 Comm | 0.020889 | 0.020889 | 0.020889 | 0.0 | 3.02 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.09 Other | | 0.05743 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665789 -388.98852 -388.98852 326.69883 340.69207 99.450756 539.95368 -388.98852 0 1665800 -388.99328 -388.99328 -68.916903 -110.21004 -37.662297 -58.878377 -388.99328 0 1665900 -388.99543 -388.99543 0.087698322 -0.2509787 -0.51660051 1.0306742 -388.99543 0 1666000 -388.99545 -388.99545 3.008587 2.6497572 5.485966 0.89003778 -388.99545 0 1666100 -388.99545 -388.99545 -0.022779554 -0.16168797 -0.076345297 0.16969461 -388.99545 0 1666200 -388.99545 -388.99545 -0.002633566 -0.0031282962 -0.0022134625 -0.0025589392 -388.99545 0 1666300 -388.99545 -388.99545 -1.4620047e-07 1.9534417e-05 -2.9281334e-06 -1.7044885e-05 -388.99545 0 1666400 -388.99545 -388.99545 -7.6120386e-09 -8.4793332e-08 5.2405529e-08 9.5516878e-09 -388.99545 0 1666432 -388.99545 -388.99545 7.5879332e-08 6.3504208e-08 7.0448248e-08 9.3685539e-08 -388.99545 0 Loop time of 0.728752 on 1 procs for 643 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988518788 -388.995446702 -388.995446702 Force two-norm initial, final = 0.802203 1.64282e-10 Force max component initial, final = 0.654007 1.13475e-10 Final line search alpha, max atom move = 1 1.13475e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60694 | 0.60694 | 0.60694 | 0.0 | 83.28 Neigh | 0.035348 | 0.035348 | 0.035348 | 0.0 | 4.85 Comm | 0.021387 | 0.021387 | 0.021387 | 0.0 | 2.93 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.10 Other | | 0.06422 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1666432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666432 -389.00032 -389.00032 276.36189 309.49261 70.697605 448.89546 -389.00032 0 1666500 -389.00445 -389.00445 57.06532 -7.7311512 61.23323 117.69388 -389.00445 0 1666600 -389.00455 -389.00455 -0.67220419 -0.54024811 -0.94345031 -0.53291414 -389.00455 0 1666700 -389.00455 -389.00455 -0.71402028 -0.67207494 -1.0544129 -0.41557298 -389.00455 0 1666800 -389.00456 -389.00456 -0.38899365 0.60585986 -2.0427328 0.26989194 -389.00456 0 1666900 -389.00456 -389.00456 0.60184638 0.72321779 0.44998897 0.63233237 -389.00456 0 1667000 -389.00456 -389.00456 0.038082475 0.036582506 0.029683137 0.047981781 -389.00456 0 1667100 -389.00456 -389.00456 0.012216958 -0.039925451 0.042788202 0.033788121 -389.00456 0 1667200 -389.00456 -389.00456 7.448948e-05 0.00036884502 0.00020025125 -0.00034562783 -389.00456 0 1667300 -389.00456 -389.00456 0.00027882878 0.00043463365 0.00031996889 8.1883808e-05 -389.00456 0 1667400 -389.00456 -389.00456 1.1997754e-06 1.6307983e-06 9.1669913e-07 1.0518286e-06 -389.00456 0 1667500 -389.00456 -389.00456 1.2212989e-07 1.5251388e-07 9.793362e-08 1.1594217e-07 -389.00456 0 1667600 -389.00456 -389.00456 -2.6114546e-09 -4.0988367e-09 -3.2311758e-09 -5.0435143e-10 -389.00456 0 Loop time of 1.27483 on 1 procs for 1168 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000319361 -389.004556819 -389.004556819 Force two-norm initial, final = 0.680387 6.95628e-12 Force max component initial, final = 0.544121 4.9701e-12 Final line search alpha, max atom move = 1 4.9701e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0917 | 1.0917 | 1.0917 | 0.0 | 85.63 Neigh | 0.032027 | 0.032027 | 0.032027 | 0.0 | 2.51 Comm | 0.036471 | 0.036471 | 0.036471 | 0.0 | 2.86 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.11 Other | | 0.1131 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667600 -389.01527 -389.01527 211.57178 253.54168 43.477423 337.69624 -389.01527 0 1667700 -389.01737 -389.01737 -10.643504 -27.725462 3.9580136 -8.1630652 -389.01737 0 1667800 -389.01743 -389.01743 -0.38972239 0.57799208 -0.15450267 -1.5926566 -389.01743 0 1667900 -389.01743 -389.01743 -0.15065115 -0.22025064 -0.13937424 -0.09232856 -389.01743 0 1668000 -389.01743 -389.01743 0.067516537 -0.17513041 0.10277753 0.2749025 -389.01743 0 1668100 -389.01743 -389.01743 0.008782714 0.0020958054 0.014585999 0.009666338 -389.01743 0 1668200 -389.01743 -389.01743 0.00014898346 0.00015834206 0.00013735722 0.0001512511 -389.01743 0 1668300 -389.01743 -389.01743 2.5426078e-05 9.3912433e-05 3.0740136e-06 -2.0708213e-05 -389.01743 0 1668400 -389.01743 -389.01743 1.4596569e-09 1.3634422e-08 4.3565131e-09 -1.3611965e-08 -389.01743 0 1668483 -389.01743 -389.01743 1.3944666e-09 4.3430406e-09 -2.1130459e-09 1.9534051e-09 -389.01743 0 Loop time of 0.973052 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015267109 -389.017425957 -389.017425957 Force two-norm initial, final = 0.524173 7.83931e-12 Force max component initial, final = 0.409567 5.26847e-12 Final line search alpha, max atom move = 1 5.26847e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82481 | 0.82481 | 0.82481 | 0.0 | 84.76 Neigh | 0.033603 | 0.033603 | 0.033603 | 0.0 | 3.45 Comm | 0.028046 | 0.028046 | 0.028046 | 0.0 | 2.88 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.09 Other | | 0.08554 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1668483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668483 -389.02813 -389.02813 140.53612 181.97634 18.844434 220.7876 -389.02813 0 1668500 -389.02881 -389.02881 -22.755292 -84.026079 -12.831544 28.591745 -389.02881 0 1668600 -389.02897 -389.02897 4.5985996 4.6008927 8.0788462 1.11606 -389.02897 0 1668700 -389.02898 -389.02898 1.8807742 3.639067 0.9975675 1.0056881 -389.02898 0 1668800 -389.02898 -389.02898 1.8907341 0.70348331 1.1391315 3.8295875 -389.02898 0 1668900 -389.02899 -389.02899 0.085894406 0.34180416 -1.7047762 1.6206553 -389.02899 0 1669000 -389.02899 -389.02899 0.0017461127 -0.062011447 0.034647004 0.032602781 -389.02899 0 1669100 -389.02899 -389.02899 0.0010777735 -0.0040557309 0.0091829276 -0.0018938762 -389.02899 0 1669200 -389.02899 -389.02899 -0.010644016 -0.011175867 -0.010528662 -0.010227518 -389.02899 0 1669300 -389.02899 -389.02899 2.9209024e-06 -1.0853088e-06 6.3239408e-06 3.5240752e-06 -389.02899 0 1669400 -389.02899 -389.02899 6.3386531e-09 6.2100344e-10 5.4598529e-09 1.2935103e-08 -389.02899 0 1669464 -389.02899 -389.02899 3.4130042e-09 1.1109448e-09 6.2452688e-09 2.8827988e-09 -389.02899 0 Loop time of 1.06572 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028126853 -389.028986281 -389.028986281 Force two-norm initial, final = 0.353462 9.98882e-12 Force max component initial, final = 0.267884 7.5803e-12 Final line search alpha, max atom move = 1 7.5803e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92076 | 0.92076 | 0.92076 | 0.0 | 86.40 Neigh | 0.018427 | 0.018427 | 0.018427 | 0.0 | 1.73 Comm | 0.029685 | 0.029685 | 0.029685 | 0.0 | 2.79 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.10 Other | | 0.09555 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 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 : 1669464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669464 -389.03569 -389.03569 68.79609 103.35938 -3.0295298 106.05842 -389.03569 0 1669500 -389.03587 -389.03587 0.77785112 3.1475741 3.4306706 -4.2446914 -389.03587 0 1669600 -389.03589 -389.03589 0.457767 0.75695795 0.34085369 0.27548937 -389.03589 0 1669700 -389.03589 -389.03589 0.26305496 0.041011581 0.34899173 0.39916156 -389.03589 0 1669800 -389.03589 -389.03589 0.084722425 0.039243773 0.14575481 0.06916869 -389.03589 0 1669900 -389.03589 -389.03589 0.0029409178 -0.0036883138 0.0105796 0.0019314671 -389.03589 0 1669921 -389.03589 -389.03589 -0.0031109036 0.0052234052 -0.011787448 -0.0027686682 -389.03589 0 Loop time of 0.495057 on 1 procs for 457 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 = -389.035693146 -389.035886502 -389.035886502 Force two-norm initial, final = 0.182181 2.71257e-05 Force max component initial, final = 0.128714 1.43082e-05 Final line search alpha, max atom move = 1 1.43082e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41959 | 0.41959 | 0.41959 | 0.0 | 84.76 Neigh | 0.017697 | 0.017697 | 0.017697 | 0.0 | 3.57 Comm | 0.014098 | 0.014098 | 0.014098 | 0.0 | 2.85 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.10 Other | | 0.0431 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669921 -389.03641 -389.03641 -0.59916675 23.859912 -22.913584 -2.7438284 -389.03641 0 1670000 -389.03642 -389.03642 -0.0007654055 -0.071372672 -0.029978589 0.099055044 -389.03642 0 1670100 -389.03642 -389.03642 0.013015565 0.031936806 0.040174015 -0.033064125 -389.03642 0 1670200 -389.03642 -389.03642 0.00044285553 0.0011568733 0.0029163367 -0.0027446434 -389.03642 0 1670300 -389.03642 -389.03642 -0.0028498601 -0.0027935765 -0.0028280561 -0.0029279478 -389.03642 0 1670400 -389.03642 -389.03642 -8.1641537e-08 4.2827748e-06 -3.4059466e-06 -1.1217528e-06 -389.03642 0 1670500 -389.03642 -389.03642 -9.2057485e-08 -6.6660493e-08 -1.2404708e-07 -8.5464884e-08 -389.03642 0 1670509 -389.03642 -389.03642 -2.2338683e-08 -6.3010161e-08 2.0592211e-08 -2.4598097e-08 -389.03642 0 Loop time of 0.595608 on 1 procs for 588 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 = -389.036414915 -389.036416187 -389.036416187 Force two-norm initial, final = 0.0403022 9.94758e-11 Force max component initial, final = 0.0289601 7.64757e-11 Final line search alpha, max atom move = 1 7.64757e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52459 | 0.52459 | 0.52459 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016382 | 0.016382 | 0.016382 | 0.0 | 2.75 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.10 Other | | 0.05395 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19392 ave 19392 max 19392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19392 Ave neighs/atom = 167.172 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 : 1670509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670509 -389.03021 -389.03021 -68.811942 -55.460671 -42.411463 -108.56369 -389.03021 0 1670600 -389.03042 -389.03042 -0.012631372 -0.92721957 -0.35445761 1.2437831 -389.03042 0 1670700 -389.03042 -389.03042 -0.082082822 -0.23272798 -0.054700508 0.041180017 -389.03042 0 1670800 -389.03042 -389.03042 0.0060197321 -0.0014494515 0.0086390218 0.010869626 -389.03042 0 1670804 -389.03042 -389.03042 6.0730225e-05 0.00046978894 -1.6255429e-05 -0.00027134283 -389.03042 0 Loop time of 0.320613 on 1 procs for 295 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030212701 -389.030418804 -389.030418804 Force two-norm initial, final = 0.159635 2.29117e-06 Force max component initial, final = 0.131769 5.87507e-07 Final line search alpha, max atom move = 1 5.87507e-07 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26568 | 0.26568 | 0.26568 | 0.0 | 82.87 Neigh | 0.017496 | 0.017496 | 0.017496 | 0.0 | 5.46 Comm | 0.0096564 | 0.0096564 | 0.0096564 | 0.0 | 3.01 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.09 Other | | 0.02743 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1670804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670804 -389.01844 -389.01844 -136.74716 -133.5765 -62.791872 -213.8731 -389.01844 0 1670900 -389.01928 -389.01928 2.2529126 4.1710356 3.0934194 -0.50571719 -389.01928 0 1671000 -389.01928 -389.01928 -0.59472299 -0.3189412 -0.8862915 -0.57893626 -389.01928 0 1671100 -389.01928 -389.01928 -0.21360608 0.11608476 -0.23353188 -0.52337111 -389.01928 0 1671200 -389.01928 -389.01928 0.16623388 0.44086034 0.021698199 0.03614309 -389.01928 0 1671300 -389.01928 -389.01928 0.00044069034 0.00096811745 0.00021832332 0.00013563025 -389.01928 0 1671351 -389.01928 -389.01928 -1.1811522e-07 -2.5848071e-06 -1.3193268e-06 3.5497883e-06 -389.01928 0 Loop time of 0.623453 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 = -389.018437201 -389.019283007 -389.019283007 Force two-norm initial, final = 0.321144 6.5121e-08 Force max component initial, final = 0.259558 1.50646e-08 Final line search alpha, max atom move = 1 1.50646e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52822 | 0.52822 | 0.52822 | 0.0 | 84.72 Neigh | 0.020957 | 0.020957 | 0.020957 | 0.0 | 3.36 Comm | 0.017937 | 0.017937 | 0.017937 | 0.0 | 2.88 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.09 Other | | 0.05563 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1671351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671351 -389.00401 -389.00401 -203.9353 -206.955 -84.393743 -320.45716 -389.00401 0 1671400 -389.00594 -389.00594 5.8847301 -1.1013906 10.782353 7.9732283 -389.00594 0 1671500 -389.00607 -389.00607 -0.54373622 0.95708115 -2.0709351 -0.51735469 -389.00607 0 1671600 -389.00607 -389.00607 0.89983733 0.26690072 1.2754433 1.157168 -389.00607 0 1671700 -389.00607 -389.00607 0.17871693 0.53519947 0.14115601 -0.14020468 -389.00607 0 1671800 -389.00607 -389.00607 0.00015389476 0.0061173574 -0.025216318 0.019560645 -389.00607 0 1671900 -389.00607 -389.00607 -8.7633684e-05 0.0021691086 -0.0037560888 0.0013240791 -389.00607 0 1672000 -389.00607 -389.00607 -1.3169235e-05 -9.6568796e-05 -1.7497113e-05 7.4558203e-05 -389.00607 0 1672036 -389.00607 -389.00607 -2.7287081e-05 -6.2179122e-06 -3.6571264e-05 -3.9072068e-05 -389.00607 0 Loop time of 0.765491 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004012072 -389.006073992 -389.006073992 Force two-norm initial, final = 0.482875 6.60892e-08 Force max component initial, final = 0.388811 4.74052e-08 Final line search alpha, max atom move = 1 4.74052e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.643 | 0.643 | 0.643 | 0.0 | 84.00 Neigh | 0.030475 | 0.030475 | 0.030475 | 0.0 | 3.98 Comm | 0.022693 | 0.022693 | 0.022693 | 0.0 | 2.96 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.10 Other | | 0.0684 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1672036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672036 -388.99174 -388.99174 -270.18321 -271.85769 -107.91302 -430.77893 -388.99174 0 1672100 -388.99567 -388.99567 -27.446826 -43.142447 -37.742458 -1.4555736 -388.99567 0 1672200 -388.99583 -388.99583 1.4609289 1.0575851 0.79817215 2.5270294 -388.99583 0 1672300 -388.99584 -388.99584 -0.021767664 0.79174352 -0.24160081 -0.6154457 -388.99584 0 1672400 -388.99584 -388.99584 -1.3470633 -0.92980909 0.3998447 -3.5112256 -388.99584 0 1672500 -388.99584 -388.99584 -0.52980576 0.14590293 -0.52393607 -1.2113842 -388.99584 0 1672600 -388.99584 -388.99584 -0.52567979 -0.83190489 -0.79333313 0.048198654 -388.99584 0 1672700 -388.99584 -388.99584 -0.18158725 -0.42273675 0.15744405 -0.27946904 -388.99584 0 1672800 -388.99584 -388.99584 -0.039106806 -0.057186625 -0.052035757 -0.0080980373 -388.99584 0 1672900 -388.99584 -388.99584 0.10287046 0.01386268 0.079924987 0.21482371 -388.99584 0 1673000 -388.99584 -388.99584 -0.00017784807 0.0021726988 -8.1234031e-05 -0.002625009 -388.99584 0 1673100 -388.99584 -388.99584 -0.023167482 -0.03058715 -0.03056249 -0.0083528073 -388.99584 0 1673200 -388.99584 -388.99584 2.6205728e-05 2.40982e-05 3.3209695e-05 2.130929e-05 -388.99584 0 1673263 -388.99584 -388.99584 3.7106447e-08 5.4916066e-08 8.6067241e-08 -2.9663964e-08 -388.99584 0 Loop time of 1.33715 on 1 procs for 1227 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 = -388.991738077 -388.995836804 -388.995836804 Force two-norm initial, final = 0.643869 2.65405e-10 Force max component initial, final = 0.522453 1.0431e-10 Final line search alpha, max atom move = 1 1.0431e-10 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1293 | 1.1293 | 1.1293 | 0.0 | 84.46 Neigh | 0.04815 | 0.04815 | 0.04815 | 0.0 | 3.60 Comm | 0.038921 | 0.038921 | 0.038921 | 0.0 | 2.91 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.11 Other | | 0.1191 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673263 -388.98861 -388.98861 -334.54147 -324.45383 -134.10049 -545.07008 -388.98861 0 1673300 -388.99489 -388.99489 -10.489468 -10.712347 2.9069188 -23.662977 -388.99489 0 1673400 -388.99576 -388.99576 7.6616133 9.3449365 9.450489 4.1894145 -388.99576 0 1673500 -388.99577 -388.99577 1.0629262 -0.14814661 1.1752721 2.161653 -388.99577 0 1673600 -388.99578 -388.99578 0.1978449 0.12933509 0.063131643 0.40106797 -388.99578 0 1673700 -388.99578 -388.99578 0.0022067411 -0.0016939817 -0.0029644602 0.011278665 -388.99578 0 1673800 -388.99578 -388.99578 0.003711626 0.0030833464 0.0041127654 0.0039387662 -388.99578 0 1673900 -388.99578 -388.99578 1.472384e-05 3.3035569e-05 6.1753879e-06 4.9605629e-06 -388.99578 0 1673917 -388.99578 -388.99578 -9.6040332e-06 3.4139466e-06 -5.7355808e-05 2.5129762e-05 -388.99578 0 Loop time of 0.738212 on 1 procs for 654 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988608791 -388.995775478 -388.995775478 Force two-norm initial, final = 0.802343 1.04158e-07 Force max component initial, final = 0.660675 6.94552e-08 Final line search alpha, max atom move = 1 6.94552e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61225 | 0.61225 | 0.61225 | 0.0 | 82.94 Neigh | 0.039455 | 0.039455 | 0.039455 | 0.0 | 5.34 Comm | 0.021974 | 0.021974 | 0.021974 | 0.0 | 2.98 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.09 Other | | 0.06373 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 86 Dangerous builds = 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 : 1673917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673917 -389.00351 -389.00351 -389.70861 -356.31716 -160.35659 -652.45208 -389.00351 0 1674000 -389.0136 -389.0136 -11.049209 20.960488 28.613977 -82.722092 -389.0136 0 1674100 -389.0143 -389.0143 13.429727 14.998727 17.843088 7.4473641 -389.0143 0 1674200 -389.01431 -389.01431 -1.0062976 1.5481665 -2.2000107 -2.3670487 -389.01431 0 1674300 -389.01431 -389.01431 0.16525713 0.040001581 0.21116501 0.24460481 -389.01431 0 1674400 -389.01431 -389.01431 0.0018410652 6.6542983e-05 0.0016912216 0.003765431 -389.01431 0 1674500 -389.01431 -389.01431 -8.1654107e-05 0.00010295389 -0.00048170037 0.00013378415 -389.01431 0 1674600 -389.01431 -389.01431 -2.490938e-06 1.013456e-05 -1.2363029e-06 -1.6371071e-05 -389.01431 0 1674700 -389.01431 -389.01431 -9.0547177e-08 -9.7039162e-08 -9.2123308e-08 -8.2479059e-08 -389.01431 0 1674723 -389.01431 -389.01431 3.5385447e-08 -4.049084e-08 1.0961796e-07 3.7029224e-08 -389.01431 0 Loop time of 0.918523 on 1 procs for 806 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 = -389.003508158 -389.014313447 -389.014313447 Force two-norm initial, final = 0.942184 1.48665e-10 Force max component initial, final = 0.790191 1.32609e-10 Final line search alpha, max atom move = 1 1.32609e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75977 | 0.75977 | 0.75977 | 0.0 | 82.72 Neigh | 0.051144 | 0.051144 | 0.051144 | 0.0 | 5.57 Comm | 0.027193 | 0.027193 | 0.027193 | 0.0 | 2.96 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.09 Other | | 0.07938 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 104 Dangerous builds = 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 : 1674723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674723 -389.0444 -389.0444 -423.1744 -356.09356 -181.05898 -732.37066 -389.0444 0 1674800 -389.0574 -389.0574 -17.528466 -28.233876 -9.9069553 -14.444566 -389.0574 0 1674900 -389.05779 -389.05779 -0.33717741 -0.73200668 0.36937367 -0.64889924 -389.05779 0 1675000 -389.0578 -389.0578 0.071099774 -0.10052111 0.19132036 0.12250008 -389.0578 0 1675100 -389.0578 -389.0578 0.019135985 0.094945518 -0.0087445589 -0.028793005 -389.0578 0 1675200 -389.0578 -389.0578 2.7301799e-05 -0.00011024406 -3.8442133e-05 0.00023059159 -389.0578 0 1675300 -389.0578 -389.0578 2.1156668e-06 3.8202514e-05 6.0696148e-05 -9.2551662e-05 -389.0578 0 1675400 -389.0578 -389.0578 9.7923755e-07 8.0444283e-07 9.9918654e-07 1.1340833e-06 -389.0578 0 1675500 -389.0578 -389.0578 -3.9819344e-08 -1.1169925e-08 -5.1153454e-08 -5.7134655e-08 -389.0578 0 1675576 -389.0578 -389.0578 -8.0093952e-09 -9.8670496e-09 -7.8529163e-09 -6.3082199e-09 -389.0578 0 Loop time of 0.965087 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 = -389.044397736 -389.057802513 -389.057802513 Force two-norm initial, final = 1.03496 2.06177e-11 Force max component initial, final = 0.886085 1.1925e-11 Final line search alpha, max atom move = 1 1.1925e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80459 | 0.80459 | 0.80459 | 0.0 | 83.37 Neigh | 0.046244 | 0.046244 | 0.046244 | 0.0 | 4.79 Comm | 0.028574 | 0.028574 | 0.028574 | 0.0 | 2.96 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.10 Other | | 0.08455 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675576 -389.11295 -389.11295 -424.08562 -319.78078 -189.57461 -762.90146 -389.11295 0 1675600 -389.12323 -389.12323 93.490692 129.8778 32.19999 118.39429 -389.12323 0 1675700 -389.12617 -389.12617 -1.8455516 2.021768 -9.9658868 2.407464 -389.12617 0 1675800 -389.12632 -389.12632 1.2068098 1.4099761 0.79853558 1.4119178 -389.12632 0 1675900 -389.12633 -389.12633 0.0169909 0.16493518 -0.24574254 0.13178006 -389.12633 0 1676000 -389.12633 -389.12633 -0.067176635 -0.1042617 -0.018862843 -0.078405366 -389.12633 0 1676100 -389.12633 -389.12633 -0.054800694 -0.10107691 -0.039904258 -0.023420916 -389.12633 0 1676200 -389.12633 -389.12633 -0.029918655 -0.027213109 -0.018684551 -0.043858305 -389.12633 0 1676300 -389.12633 -389.12633 -0.0024326787 -0.026033112 0.014174475 0.0045606002 -389.12633 0 1676400 -389.12633 -389.12633 -0.014807525 -0.023512749 -0.0058172766 -0.015092549 -389.12633 0 1676500 -389.12633 -389.12633 -1.2682258e-05 0.00011740876 -0.00012609602 -2.9359517e-05 -389.12633 0 1676515 -389.12633 -389.12633 0.00012570193 0.00010625085 0.00013604133 0.00013481361 -389.12633 0 Loop time of 1.10895 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 = -389.112951673 -389.126330187 -389.126330187 Force two-norm initial, final = 1.05429 2.79942e-07 Force max component initial, final = 0.922006 1.64235e-07 Final line search alpha, max atom move = 1 1.64235e-07 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9 | 0.9 | 0.9 | 0.0 | 81.16 Neigh | 0.07755 | 0.07755 | 0.07755 | 0.0 | 6.99 Comm | 0.034022 | 0.034022 | 0.034022 | 0.0 | 3.07 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.10 Other | | 0.09608 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676515 -389.20178 -389.20178 -392.71007 -258.75817 -182.56623 -736.80581 -389.20178 0 1676600 -389.21237 -389.21237 -33.706389 -94.452354 27.6699 -34.336712 -389.21237 0 1676700 -389.21281 -389.21281 2.1242426 5.5808976 1.5729744 -0.7811441 -389.21281 0 1676800 -389.21281 -389.21281 -1.1352451 -0.75882237 -2.8782147 0.2313017 -389.21281 0 1676900 -389.21281 -389.21281 -0.034406617 -0.24356708 0.13127135 0.009075882 -389.21281 0 1677000 -389.21281 -389.21281 0.00016888808 0.00019587421 0.00012504184 0.00018574818 -389.21281 0 1677084 -389.21281 -389.21281 3.7766654e-05 -7.2689358e-05 8.0202853e-06 0.00017796903 -389.21281 0 Loop time of 0.633897 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.201781357 -389.21281305 -389.21281305 Force two-norm initial, final = 0.997252 2.33973e-07 Force max component initial, final = 0.889545 2.14901e-07 Final line search alpha, max atom move = 1 2.14901e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50785 | 0.50785 | 0.50785 | 0.0 | 80.12 Neigh | 0.052276 | 0.052276 | 0.052276 | 0.0 | 8.25 Comm | 0.019786 | 0.019786 | 0.019786 | 0.0 | 3.12 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.05 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.09 Other | | 0.05308 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 107 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 : 1677084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677084 -389.29833 -389.29833 -340.44809 -193.22721 -162.21112 -665.90592 -389.29833 0 1677100 -389.30419 -389.30419 -255.02256 -165.71472 -136.04554 -463.30743 -389.30419 0 1677200 -389.30616 -389.30616 34.34059 55.463551 58.913696 -11.355478 -389.30616 0 1677300 -389.3062 -389.3062 4.9091331 4.7397595 5.4792695 4.5083702 -389.3062 0 1677400 -389.3062 -389.3062 -0.020082933 -0.48516161 0.12819447 0.29671834 -389.3062 0 1677500 -389.3062 -389.3062 0.21484079 0.90389322 -0.27269306 0.013322198 -389.3062 0 1677600 -389.3062 -389.3062 0.041876528 0.02915347 0.062458109 0.034018006 -389.3062 0 1677700 -389.3062 -389.3062 0.010730984 0.0152567 0.0074185764 0.0095176765 -389.3062 0 1677800 -389.3062 -389.3062 2.6355193e-05 7.2742351e-05 -8.7119934e-05 9.3443162e-05 -389.3062 0 1677818 -389.3062 -389.3062 0.0010239162 -0.0038813327 0.0070082159 -5.5134473e-05 -389.3062 0 Loop time of 0.823583 on 1 procs for 734 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 = -389.298328886 -389.306202256 -389.306202256 Force two-norm initial, final = 0.885566 9.71534e-06 Force max component initial, final = 0.803252 8.44801e-06 Final line search alpha, max atom move = 1 8.44801e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67318 | 0.67318 | 0.67318 | 0.0 | 81.74 Neigh | 0.054006 | 0.054006 | 0.054006 | 0.0 | 6.56 Comm | 0.025125 | 0.025125 | 0.025125 | 0.0 | 3.05 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.10 Other | | 0.07031 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 111 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 : 1677818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677818 -389.39032 -389.39032 -280.80907 -140.14602 -133.49612 -568.78508 -389.39032 0 1677900 -389.39526 -389.39526 -3.0613449 3.1489782 -10.974809 -1.3582041 -389.39526 0 1678000 -389.39535 -389.39535 -0.13893838 0.033450804 -0.1307756 -0.31949035 -389.39535 0 1678100 -389.39535 -389.39535 -0.33309784 -0.38790525 -0.25635651 -0.35503176 -389.39535 0 1678200 -389.39535 -389.39535 0.1758407 0.16096814 0.21247005 0.1540839 -389.39535 0 1678300 -389.39535 -389.39535 -0.058002672 -0.049375795 -0.06473881 -0.059893412 -389.39535 0 1678400 -389.39535 -389.39535 -0.00031084752 0.0034173691 0.0071094288 -0.01145934 -389.39535 0 1678500 -389.39535 -389.39535 0.0007961935 -0.0049595437 -0.0032481266 0.010596251 -389.39535 0 1678600 -389.39535 -389.39535 3.5044925e-07 4.5016447e-06 3.9943899e-06 -7.4446868e-06 -389.39535 0 1678611 -389.39535 -389.39535 -3.1803755e-07 4.80423e-06 2.1038095e-06 -7.8621522e-06 -389.39535 0 Loop time of 0.884334 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390323997 -389.395347182 -389.395347182 Force two-norm initial, final = 0.746328 1.92705e-08 Force max component initial, final = 0.685641 9.47942e-09 Final line search alpha, max atom move = 1 9.47942e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73106 | 0.73106 | 0.73106 | 0.0 | 82.67 Neigh | 0.04927 | 0.04927 | 0.04927 | 0.0 | 5.57 Comm | 0.026336 | 0.026336 | 0.026336 | 0.0 | 2.98 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.10 Other | | 0.07661 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678611 -389.46846 -389.46846 -223.19572 -108.10316 -101.11591 -460.3681 -389.46846 0 1678700 -389.47129 -389.47129 2.3981265 5.4569446 5.2174879 -3.4800529 -389.47129 0 1678800 -389.47134 -389.47134 -0.91214093 -4.5836223 -1.6773477 3.5245472 -389.47134 0 1678900 -389.47134 -389.47134 -0.34957717 -0.46358474 0.23991268 -0.82505944 -389.47134 0 1679000 -389.47134 -389.47134 0.042414686 0.073456949 0.057871749 -0.0040846406 -389.47134 0 1679059 -389.47134 -389.47134 -0.00044921865 0.041959865 0.0012735724 -0.044581094 -389.47134 0 Loop time of 0.523689 on 1 procs for 448 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468464392 -389.471339743 -389.471339743 Force two-norm initial, final = 0.599117 7.68466e-05 Force max component initial, final = 0.554675 5.37234e-05 Final line search alpha, max atom move = 1 5.37234e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41969 | 0.41969 | 0.41969 | 0.0 | 80.14 Neigh | 0.041626 | 0.041626 | 0.041626 | 0.0 | 7.95 Comm | 0.016512 | 0.016512 | 0.016512 | 0.0 | 3.15 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.09 Other | | 0.04527 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1679059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679059 -389.52685 -389.52685 -168.13671 -91.68689 -68.156543 -344.56669 -389.52685 0 1679100 -389.52812 -389.52812 -36.742635 -42.022898 -33.856163 -34.348843 -389.52812 0 1679200 -389.52825 -389.52825 -10.162083 -5.4506406 -1.7256584 -23.309949 -389.52825 0 1679300 -389.52826 -389.52826 0.36697471 0.25371582 0.11894214 0.72826618 -389.52826 0 1679400 -389.52826 -389.52826 0.64085062 -0.033014384 1.098968 0.85659823 -389.52826 0 1679500 -389.52826 -389.52826 -0.020413384 -0.0016307425 0.001454647 -0.061064058 -389.52826 0 1679600 -389.52826 -389.52826 -0.033265064 -0.06561307 -0.038935023 0.0047529006 -389.52826 0 1679700 -389.52826 -389.52826 0.00095651666 0.00058499437 -0.00093259911 0.0032171547 -389.52826 0 1679800 -389.52826 -389.52826 -0.0001041173 -9.7880227e-05 -0.00010035761 -0.00011411407 -389.52826 0 1679900 -389.52826 -389.52826 1.0296112e-06 1.0979935e-06 9.3315756e-07 1.0576824e-06 -389.52826 0 1680000 -389.52826 -389.52826 -1.2089489e-08 -1.4739315e-08 -9.1031762e-09 -1.2425977e-08 -389.52826 0 1680079 -389.52826 -389.52826 3.9324013e-09 1.0439026e-09 6.6185477e-09 4.1347537e-09 -389.52826 0 Loop time of 1.1289 on 1 procs for 1020 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 = -389.526851491 -389.528255988 -389.528255988 Force two-norm initial, final = 0.447988 1.16779e-11 Force max component initial, final = 0.415002 7.96911e-12 Final line search alpha, max atom move = 1 7.96911e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94271 | 0.94271 | 0.94271 | 0.0 | 83.51 Neigh | 0.049655 | 0.049655 | 0.049655 | 0.0 | 4.40 Comm | 0.033163 | 0.033163 | 0.033163 | 0.0 | 2.94 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.09 Other | | 0.1021 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680079 -389.56252 -389.56252 -111.75669 -75.176833 -36.531385 -223.56186 -389.56252 0 1680100 -389.56293 -389.56293 -4.2255864 6.9976868 -20.635993 0.96154756 -389.56293 0 1680200 -389.56302 -389.56302 1.0698353 1.93053 0.20406868 1.0749073 -389.56302 0 1680300 -389.56302 -389.56302 0.057732127 0.04787493 0.062058168 0.063263284 -389.56302 0 1680400 -389.56302 -389.56302 0.050617295 0.047865822 0.032571721 0.071414342 -389.56302 0 1680500 -389.56302 -389.56302 -0.2176551 -0.046547087 -0.3082201 -0.29819811 -389.56302 0 1680600 -389.56302 -389.56302 0.0013133096 0.0053607998 0.0014283724 -0.0028492435 -389.56302 0 1680700 -389.56302 -389.56302 -0.00015148907 -0.00012121614 -0.00019710039 -0.00013615068 -389.56302 0 1680800 -389.56302 -389.56302 -1.520675e-07 5.1061542e-06 6.2761589e-06 -1.1838516e-05 -389.56302 0 1680889 -389.56302 -389.56302 2.5202156e-08 4.0018331e-08 3.2052879e-08 3.5352584e-09 -389.56302 0 Loop time of 0.866728 on 1 procs for 810 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.562517077 -389.56302449 -389.56302449 Force two-norm initial, final = 0.292973 6.91915e-11 Force max component initial, final = 0.269194 4.81778e-11 Final line search alpha, max atom move = 1 4.81778e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73809 | 0.73809 | 0.73809 | 0.0 | 85.16 Neigh | 0.025383 | 0.025383 | 0.025383 | 0.0 | 2.93 Comm | 0.024896 | 0.024896 | 0.024896 | 0.0 | 2.87 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.10 Other | | 0.07732 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 : 1680889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680889 -389.57508 -389.57508 -51.662217 -46.617167 -7.5914803 -100.778 -389.57508 0 1680900 -389.57514 -389.57514 4.0819555 16.274097 -3.6768122 -0.35141834 -389.57514 0 1681000 -389.57516 -389.57516 3.4429928 1.6188527 5.3904968 3.3196288 -389.57516 0 1681100 -389.57516 -389.57516 0.82937251 2.1612724 0.7789479 -0.45210275 -389.57516 0 1681200 -389.57516 -389.57516 0.91533747 1.1583058 0.44081985 1.1468867 -389.57516 0 1681300 -389.57516 -389.57516 0.014125335 0.020679477 0.036466721 -0.014770193 -389.57516 0 1681400 -389.57516 -389.57516 0.0037468467 0.0071991979 0.015566416 -0.011525074 -389.57516 0 1681500 -389.57516 -389.57516 0.0013040324 0.0024474959 0.0016249724 -0.00016037119 -389.57516 0 1681600 -389.57516 -389.57516 -1.6346017e-05 -0.00020622642 -0.0009293764 0.0010865648 -389.57516 0 1681700 -389.57516 -389.57516 -6.1964714e-08 -7.7991284e-08 -6.5418077e-08 -4.2484781e-08 -389.57516 0 1681800 -389.57516 -389.57516 -1.9858386e-09 -1.5551445e-09 -3.1108748e-09 -1.2914963e-09 -389.57516 0 1681828 -389.57516 -389.57516 -2.4121258e-10 -1.1864552e-10 -1.6761691e-10 -4.3737531e-10 -389.57516 0 Loop time of 0.951842 on 1 procs for 939 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 = -389.575083119 -389.575161429 -389.575161429 Force two-norm initial, final = 0.135357 1.37443e-12 Force max component initial, final = 0.121329 5.26585e-13 Final line search alpha, max atom move = 1 5.26585e-13 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83015 | 0.83015 | 0.83015 | 0.0 | 87.22 Neigh | 0.0082331 | 0.0082331 | 0.0082331 | 0.0 | 0.86 Comm | 0.026375 | 0.026375 | 0.026375 | 0.0 | 2.77 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.10 Other | | 0.08597 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1681828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681828 -389.56645 -389.56645 7.2865603 -10.910802 16.47792 16.292563 -389.56645 0 1681900 -389.56646 -389.56646 -0.55322974 -1.0130016 0.3635452 -1.0102328 -389.56646 0 1682000 -389.56646 -389.56646 -0.10196065 -0.18247505 -0.019888205 -0.1035187 -389.56646 0 1682100 -389.56646 -389.56646 -0.14478687 -0.023763153 -0.2711216 -0.13947587 -389.56646 0 1682200 -389.56646 -389.56646 -0.013616211 -0.016023033 -0.0089484608 -0.015877138 -389.56646 0 1682300 -389.56646 -389.56646 -8.0544091e-06 -0.00028724652 0.00015474433 0.00010833897 -389.56646 0 1682400 -389.56646 -389.56646 -3.9158096e-06 -4.3337084e-06 -3.3011835e-06 -4.1125369e-06 -389.56646 0 1682500 -389.56646 -389.56646 6.7237005e-09 -2.4680261e-08 -1.1835414e-08 5.6686776e-08 -389.56646 0 1682568 -389.56646 -389.56646 -2.3222241e-09 -1.5559153e-09 -1.8427819e-09 -3.5679752e-09 -389.56646 0 Loop time of 0.778136 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.566445897 -389.56646421 -389.56646421 Force two-norm initial, final = 0.0346023 7.02402e-12 Force max component initial, final = 0.0198368 4.29524e-12 Final line search alpha, max atom move = 1 4.29524e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68073 | 0.68073 | 0.68073 | 0.0 | 87.48 Neigh | 0.0046957 | 0.0046957 | 0.0046957 | 0.0 | 0.60 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 2.73 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.10 Other | | 0.07056 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1682568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682568 -389.54038 -389.54038 60.500825 25.809126 33.790833 121.90252 -389.54038 0 1682600 -389.54057 -389.54057 -2.1878336 -2.1087667 -2.514069 -1.9406651 -389.54057 0 1682700 -389.54059 -389.54059 0.67744416 0.75134089 0.56699959 0.71399201 -389.54059 0 1682800 -389.5406 -389.5406 1.0851736 1.5333014 2.0548286 -0.33260929 -389.5406 0 1682900 -389.5406 -389.5406 0.47240158 0.69424549 0.77667337 -0.053714114 -389.5406 0 1683000 -389.5406 -389.5406 -0.2196577 -0.24401175 -0.18874646 -0.2262149 -389.5406 0 1683100 -389.5406 -389.5406 -0.0001125733 -9.6710914e-05 -0.00014216923 -9.883976e-05 -389.5406 0 1683200 -389.5406 -389.5406 -1.9480797e-07 4.1593293e-07 -2.094548e-07 -7.9090203e-07 -389.5406 0 1683300 -389.5406 -389.5406 -1.5247554e-08 3.0889312e-08 3.2025067e-08 -1.0865704e-07 -389.5406 0 1683390 -389.5406 -389.5406 1.4982534e-09 2.0607537e-09 1.660158e-09 7.7384867e-10 -389.5406 0 Loop time of 0.902488 on 1 procs for 822 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 = -389.540382327 -389.540595827 -389.540595827 Force two-norm initial, final = 0.16124 5.06932e-12 Force max component initial, final = 0.146753 2.48112e-12 Final line search alpha, max atom move = 1 2.48112e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77203 | 0.77203 | 0.77203 | 0.0 | 85.54 Neigh | 0.022902 | 0.022902 | 0.022902 | 0.0 | 2.54 Comm | 0.025277 | 0.025277 | 0.025277 | 0.0 | 2.80 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.09 Other | | 0.0813 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 1683390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683390 -389.50194 -389.50194 104.58866 59.016855 43.209384 211.53975 -389.50194 0 1683400 -389.50232 -389.50232 25.426803 -25.785375 -42.336152 144.40194 -389.50232 0 1683500 -389.50249 -389.50249 3.7502302 1.9962728 5.1528434 4.1015744 -389.50249 0 1683600 -389.50249 -389.50249 1.0593678 1.2710631 -0.12263624 2.0296765 -389.50249 0 1683700 -389.50249 -389.50249 1.6270236 2.5494225 1.0157777 1.3158705 -389.50249 0 1683800 -389.50249 -389.50249 0.49143629 1.5374767 1.2750642 -1.338232 -389.50249 0 1683900 -389.50249 -389.50249 0.1659745 0.26272175 0.38545475 -0.15025301 -389.50249 0 1684000 -389.50249 -389.50249 0.062566902 0.027590765 0.064743093 0.09536685 -389.50249 0 1684100 -389.50249 -389.50249 0.00024938928 -0.00061783497 -0.00033803445 0.0017040373 -389.50249 0 1684159 -389.50249 -389.50249 -7.4797134e-06 7.7012887e-05 7.7040323e-05 -0.00017649235 -389.50249 0 Loop time of 0.856663 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501944459 -389.502493108 -389.502493108 Force two-norm initial, final = 0.276893 1.21912e-06 Force max component initial, final = 0.254685 2.77121e-07 Final line search alpha, max atom move = 1 2.77121e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72368 | 0.72368 | 0.72368 | 0.0 | 84.48 Neigh | 0.031321 | 0.031321 | 0.031321 | 0.0 | 3.66 Comm | 0.024674 | 0.024674 | 0.024674 | 0.0 | 2.88 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.10 Other | | 0.076 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 65 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 : 1684159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684159 -389.53845 -389.53845 -97.606729 -38.675327 -57.276354 -196.86851 -389.53845 0 1684200 -389.5389 -389.5389 -8.7735201 12.167664 -21.559682 -16.928542 -389.5389 0 1684300 -389.53894 -389.53894 -0.039859172 0.16407672 -0.089318625 -0.19433561 -389.53894 0 1684400 -389.53894 -389.53894 0.035800082 0.12350352 -0.053906004 0.037802727 -389.53894 0 1684500 -389.53894 -389.53894 0.020197734 0.017593248 -0.00014118573 0.04314114 -389.53894 0 1684600 -389.53894 -389.53894 0.0017003249 0.0019667568 0.0018614039 0.001272814 -389.53894 0 1684608 -389.53894 -389.53894 2.5687378e-05 -4.3427496e-05 0.00013330469 -1.2815054e-05 -389.53894 0 Loop time of 0.502523 on 1 procs for 449 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 = -389.538445841 -389.538943566 -389.538943566 Force two-norm initial, final = 0.258698 9.42691e-07 Force max component initial, final = 0.237057 3.08073e-07 Final line search alpha, max atom move = 1 3.08073e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41597 | 0.41597 | 0.41597 | 0.0 | 82.78 Neigh | 0.028488 | 0.028488 | 0.028488 | 0.0 | 5.67 Comm | 0.014824 | 0.014824 | 0.014824 | 0.0 | 2.95 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.09 Other | | 0.04262 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 1684608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684608 -389.49565 -389.49565 134.41153 78.724705 52.965861 271.54403 -389.49565 0 1684700 -389.49639 -389.49639 3.1181862 -1.6271252 8.5466099 2.4350739 -389.49639 0 1684800 -389.49642 -389.49642 2.3519906 1.6693427 0.56588511 4.8207439 -389.49642 0 1684900 -389.49642 -389.49642 2.3821012 -0.25048148 5.2639012 2.1328838 -389.49642 0 1685000 -389.49643 -389.49643 -0.3100964 -0.2451059 -0.35391447 -0.33126882 -389.49643 0 1685100 -389.49643 -389.49643 -0.15574695 -0.062196175 -0.20454179 -0.20050287 -389.49643 0 1685200 -389.49643 -389.49643 -0.089588272 -0.038374571 -0.20669408 -0.023696164 -389.49643 0 1685300 -389.49643 -389.49643 -0.025726869 0.019004687 -0.066790458 -0.029394835 -389.49643 0 1685400 -389.49643 -389.49643 -0.00080450139 -0.0049296064 0.00027038321 0.002245719 -389.49643 0 1685500 -389.49643 -389.49643 -0.00013921168 -0.00014912647 -0.0001314871 -0.00013702148 -389.49643 0 1685600 -389.49643 -389.49643 -1.8981999e-06 -2.3417257e-06 -7.9963034e-07 -2.5532437e-06 -389.49643 0 1685700 -389.49643 -389.49643 5.585469e-08 6.5828091e-08 -9.6974501e-09 1.1143343e-07 -389.49643 0 1685718 -389.49643 -389.49643 1.4366367e-08 1.1028952e-08 -1.896757e-08 5.1037718e-08 -389.49643 0 Loop time of 1.25378 on 1 procs for 1110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.49565016 -389.496426799 -389.496426799 Force two-norm initial, final = 0.353388 6.81907e-11 Force max component initial, final = 0.326931 6.14417e-11 Final line search alpha, max atom move = 1 6.14417e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 83.35 Neigh | 0.061671 | 0.061671 | 0.061671 | 0.0 | 4.92 Comm | 0.036978 | 0.036978 | 0.036978 | 0.0 | 2.95 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.09 Other | | 0.1087 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685718 -389.45057 -389.45057 156.68799 96.782454 51.454236 321.82727 -389.45057 0 1685800 -389.45161 -389.45161 -1.5128147 -0.1392169 -0.79915151 -3.6000758 -389.45161 0 1685900 -389.45162 -389.45162 -0.41365377 -0.33958657 -0.8315781 -0.069796624 -389.45162 0 1686000 -389.45162 -389.45162 -0.025888703 0.18070336 0.15829765 -0.41666711 -389.45162 0 1686100 -389.45162 -389.45162 0.32743019 0.049227332 0.38689939 0.54616385 -389.45162 0 1686141 -389.45162 -389.45162 -0.012245547 -0.021055274 -0.013097794 -0.0025835724 -389.45162 0 Loop time of 0.501753 on 1 procs for 423 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 = -389.450566415 -389.451620219 -389.451620219 Force two-norm initial, final = 0.416599 3.22063e-05 Force max component initial, final = 0.387547 2.53602e-05 Final line search alpha, max atom move = 1 2.53602e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40596 | 0.40596 | 0.40596 | 0.0 | 80.91 Neigh | 0.036669 | 0.036669 | 0.036669 | 0.0 | 7.31 Comm | 0.01544 | 0.01544 | 0.01544 | 0.0 | 3.08 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.09 Other | | 0.04313 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1686141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686141 -389.40812 -389.40812 166.99526 104.97855 47.010527 348.9967 -389.40812 0 1686200 -389.40922 -389.40922 -6.3600502 19.960112 -25.225118 -13.815144 -389.40922 0 1686300 -389.40931 -389.40931 2.5908011 3.0524347 2.2273536 2.4926152 -389.40931 0 1686400 -389.40931 -389.40931 0.13071521 0.15412448 0.048220046 0.18980109 -389.40931 0 1686500 -389.40931 -389.40931 5.6247565e-05 0.00081615321 0.00043968986 -0.0010871004 -389.40931 0 1686600 -389.40931 -389.40931 -1.6178614e-05 -6.9371153e-05 3.8771822e-05 -1.7936509e-05 -389.40931 0 1686700 -389.40931 -389.40931 1.2899135e-07 1.4860452e-07 1.2799509e-07 1.1037443e-07 -389.40931 0 1686738 -389.40931 -389.40931 8.0067757e-10 -2.2192499e-09 1.3239265e-09 3.2973561e-09 -389.40931 0 Loop time of 0.671961 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40811593 -389.40930859 -389.40930859 Force two-norm initial, final = 0.449176 9.70534e-12 Force max component initial, final = 0.420365 3.97109e-12 Final line search alpha, max atom move = 1 3.97109e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55032 | 0.55032 | 0.55032 | 0.0 | 81.90 Neigh | 0.043903 | 0.043903 | 0.043903 | 0.0 | 6.53 Comm | 0.020199 | 0.020199 | 0.020199 | 0.0 | 3.01 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.09 Other | | 0.05678 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1686738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686738 -389.37204 -389.37204 164.51659 100.8735 40.985166 351.6911 -389.37204 0 1686800 -389.37313 -389.37313 -4.6296758 -4.1688151 -4.6238672 -5.0963452 -389.37313 0 1686900 -389.37318 -389.37318 2.3718571 1.1736089 4.5226759 1.4192865 -389.37318 0 1687000 -389.37318 -389.37318 1.4538241 -1.1879368 2.8220938 2.7273153 -389.37318 0 1687100 -389.37319 -389.37319 -0.53235686 1.4128636 -2.3666332 -0.64330102 -389.37319 0 1687200 -389.37319 -389.37319 -3.570963e-05 -0.0047812679 0.0015856764 0.0030884626 -389.37319 0 1687300 -389.37319 -389.37319 2.6676085e-06 -0.0019351502 0.0016591896 0.00028396342 -389.37319 0 1687400 -389.37319 -389.37319 0.00039516472 0.00058572377 0.00042499513 0.00017477527 -389.37319 0 1687500 -389.37319 -389.37319 2.5825355e-08 2.7885212e-07 2.379862e-07 -4.3936226e-07 -389.37319 0 1687600 -389.37319 -389.37319 1.6886363e-08 -2.1325898e-08 3.4784354e-09 6.8506551e-08 -389.37319 0 1687633 -389.37319 -389.37319 1.8820544e-09 1.2986013e-09 2.3791869e-09 1.9683749e-09 -389.37319 0 Loop time of 0.99581 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372043423 -389.373186379 -389.373186379 Force two-norm initial, final = 0.448928 4.67788e-12 Force max component initial, final = 0.423724 2.86786e-12 Final line search alpha, max atom move = 1 2.86786e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85069 | 0.85069 | 0.85069 | 0.0 | 85.43 Neigh | 0.026175 | 0.026175 | 0.026175 | 0.0 | 2.63 Comm | 0.028216 | 0.028216 | 0.028216 | 0.0 | 2.83 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.10 Other | | 0.08957 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 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 : 1687633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687633 -389.34465 -389.34465 148.69538 82.253003 34.122708 329.71042 -389.34465 0 1687700 -389.34553 -389.34553 -2.2371308 -5.0638968 -0.11292791 -1.5345677 -389.34553 0 1687800 -389.34557 -389.34557 -1.7369682 -2.0114578 -2.0292464 -1.1702005 -389.34557 0 1687900 -389.34557 -389.34557 -0.8839073 -1.3279866 -0.42107329 -0.90266207 -389.34557 0 1688000 -389.34557 -389.34557 0.061496159 0.068652718 -0.016955646 0.13279141 -389.34557 0 1688100 -389.34557 -389.34557 0.014644811 0.019485143 0.010224805 0.014224484 -389.34557 0 1688200 -389.34557 -389.34557 8.5851684e-05 7.1848768e-05 4.8157347e-05 0.00013754894 -389.34557 0 1688300 -389.34557 -389.34557 4.5097649e-07 5.2227988e-07 3.6306906e-07 4.6758052e-07 -389.34557 0 1688400 -389.34557 -389.34557 -1.0586388e-08 -1.7660849e-08 -1.0406548e-08 -3.6917656e-09 -389.34557 0 1688473 -389.34557 -389.34557 1.4163406e-08 9.5305114e-09 8.5126019e-09 2.4447104e-08 -389.34557 0 Loop time of 0.941471 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34465315 -389.345569663 -389.345569663 Force two-norm initial, final = 0.415396 3.36635e-11 Force max component initial, final = 0.39735 2.9458e-11 Final line search alpha, max atom move = 1 2.9458e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80806 | 0.80806 | 0.80806 | 0.0 | 85.83 Neigh | 0.02049 | 0.02049 | 0.02049 | 0.0 | 2.18 Comm | 0.026541 | 0.026541 | 0.026541 | 0.0 | 2.82 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.10 Other | | 0.08531 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688473 -389.3269 -389.3269 124.72653 54.239043 29.877327 290.06322 -389.3269 0 1688500 -389.32738 -389.32738 -1.0768159 -1.8585334 3.112687 -4.4846013 -389.32738 0 1688600 -389.32752 -389.32752 -0.31098694 -1.2558387 -2.4444034 2.7672812 -389.32752 0 1688700 -389.32752 -389.32752 0.40220229 0.93765113 0.20661739 0.062338349 -389.32752 0 1688800 -389.32752 -389.32752 0.18857019 0.32724249 0.15291288 0.085555189 -389.32752 0 1688900 -389.32752 -389.32752 -0.51548924 -0.59060727 -0.44271198 -0.51314848 -389.32752 0 1689000 -389.32752 -389.32752 -0.00018118897 -3.1350849e-05 -0.00023642889 -0.00027578718 -389.32752 0 1689100 -389.32752 -389.32752 -2.5621373e-06 6.6857142e-06 -7.8799456e-05 6.4427329e-05 -389.32752 0 1689200 -389.32752 -389.32752 -3.2198405e-08 -7.6701248e-08 -3.7622404e-08 1.7728436e-08 -389.32752 0 1689300 -389.32752 -389.32752 -2.2845631e-08 -2.7216881e-08 -1.3077966e-08 -2.8242046e-08 -389.32752 0 1689355 -389.32752 -389.32752 -2.990133e-10 -1.0786192e-10 3.6942374e-10 -1.1586017e-09 -389.32752 0 Loop time of 0.961565 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326904769 -389.327521179 -389.327521179 Force two-norm initial, final = 0.35981 2.03523e-12 Force max component initial, final = 0.349658 1.39644e-12 Final line search alpha, max atom move = 1 1.39644e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82072 | 0.82072 | 0.82072 | 0.0 | 85.35 Neigh | 0.028517 | 0.028517 | 0.028517 | 0.0 | 2.97 Comm | 0.027187 | 0.027187 | 0.027187 | 0.0 | 2.83 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.09 Other | | 0.08406 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689355 -389.31885 -389.31885 95.83545 20.86016 28.640155 238.00603 -389.31885 0 1689400 -389.31915 -389.31915 1.5460431 1.6351829 2.4273105 0.57563569 -389.31915 0 1689500 -389.3192 -389.3192 -0.27093649 0.11007437 0.0011704471 -0.9240543 -389.3192 0 1689600 -389.3192 -389.3192 1.1164248 0.87355483 1.955523 0.52019639 -389.3192 0 1689700 -389.3192 -389.3192 -0.153313 -0.20475929 0.088821642 -0.34400135 -389.3192 0 1689800 -389.3192 -389.3192 -0.041799973 -0.042491481 -0.048086066 -0.034822371 -389.3192 0 1689900 -389.3192 -389.3192 8.5620767e-05 0.00011212902 3.5278365e-05 0.00010945491 -389.3192 0 1690000 -389.3192 -389.3192 8.1503329e-09 8.9080217e-09 3.7398207e-09 1.1803156e-08 -389.3192 0 1690067 -389.3192 -389.3192 1.8765638e-08 -8.4506705e-09 7.7693777e-08 -1.2946192e-08 -389.3192 0 Loop time of 0.794863 on 1 procs for 712 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 = -389.318853928 -389.319199091 -389.319199091 Force two-norm initial, final = 0.291392 9.58341e-11 Force max component initial, final = 0.286967 9.37008e-11 Final line search alpha, max atom move = 1 9.37008e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68154 | 0.68154 | 0.68154 | 0.0 | 85.74 Neigh | 0.019792 | 0.019792 | 0.019792 | 0.0 | 2.49 Comm | 0.022135 | 0.022135 | 0.022135 | 0.0 | 2.78 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.10 Other | | 0.07049 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 : 1690067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690067 -389.31994 -389.31994 64.298838 -14.582971 28.905113 178.57437 -389.31994 0 1690100 -389.32008 -389.32008 -0.92026203 -12.958555 -3.2004948 13.398264 -389.32008 0 1690200 -389.32011 -389.32011 -0.1097092 -0.024902525 -0.24708513 -0.057139954 -389.32011 0 1690300 -389.32011 -389.32011 -0.065215897 -0.00081436476 -0.12116318 -0.073670149 -389.32011 0 1690400 -389.32011 -389.32011 -0.37872482 -0.09393956 -0.76321744 -0.27901747 -389.32011 0 1690500 -389.32011 -389.32011 0.22038538 0.24653168 0.17093797 0.24368649 -389.32011 0 1690600 -389.32011 -389.32011 -0.0082443004 -0.0092960655 0.0094645067 -0.024901342 -389.32011 0 1690700 -389.32011 -389.32011 -0.0016785159 -0.0054619455 -0.0066425659 0.0070689637 -389.32011 0 1690800 -389.32011 -389.32011 -4.4002219e-05 -6.3279252e-05 0.00011646306 -0.00018519046 -389.32011 0 1690900 -389.32011 -389.32011 -4.3909748e-06 -7.2984225e-06 -5.3140296e-06 -5.6047237e-07 -389.32011 0 1691000 -389.32011 -389.32011 1.4133805e-08 1.9939035e-08 2.0375716e-08 2.0866637e-09 -389.32011 0 1691100 -389.32011 -389.32011 -8.4956168e-09 -1.3286798e-08 -1.41948e-09 -1.0780572e-08 -389.32011 0 1691128 -389.32011 -389.32011 1.3950276e-09 1.7518812e-09 1.6516816e-09 7.8151999e-10 -389.32011 0 Loop time of 1.11421 on 1 procs for 1061 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 = -389.319937504 -389.320112116 -389.320112116 Force two-norm initial, final = 0.220349 3.24774e-12 Force max component initial, final = 0.215344 2.11299e-12 Final line search alpha, max atom move = 1 2.11299e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95763 | 0.95763 | 0.95763 | 0.0 | 85.95 Neigh | 0.027045 | 0.027045 | 0.027045 | 0.0 | 2.43 Comm | 0.031313 | 0.031313 | 0.031313 | 0.0 | 2.81 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.10 Other | | 0.09694 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1691128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691128 -389.32914 -389.32914 33.044427 -47.627774 29.480374 117.28068 -389.32914 0 1691200 -389.32926 -389.32926 -2.6005041 -0.33821715 -1.9340978 -5.5291974 -389.32926 0 1691300 -389.32926 -389.32926 -0.62978693 0.39006789 -2.050562 -0.22886667 -389.32926 0 1691400 -389.32926 -389.32926 -0.3396134 -0.1822679 -0.04563439 -0.7909379 -389.32926 0 1691500 -389.32926 -389.32926 0.53011221 0.93465482 -0.27583676 0.93151857 -389.32926 0 1691600 -389.32926 -389.32926 0.00047348391 -0.0015196824 0.001847025 0.0010931091 -389.32926 0 1691700 -389.32926 -389.32926 1.331632e-05 1.7117207e-05 1.9120147e-05 3.7116062e-06 -389.32926 0 1691800 -389.32926 -389.32926 -8.8524922e-06 -7.9363147e-06 -1.5974944e-05 -2.6462179e-06 -389.32926 0 1691900 -389.32926 -389.32926 -1.217595e-07 -2.1521974e-07 3.6735792e-08 -1.8679455e-07 -389.32926 0 1691934 -389.32926 -389.32926 -2.189589e-08 1.8564221e-08 -5.240205e-08 -3.1849841e-08 -389.32926 0 Loop time of 0.888707 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 = -389.329137533 -389.329261055 -389.329261055 Force two-norm initial, final = 0.160693 7.88392e-11 Force max component initial, final = 0.141445 6.32006e-11 Final line search alpha, max atom move = 1 6.32006e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7774 | 0.7774 | 0.7774 | 0.0 | 87.48 Neigh | 0.0059049 | 0.0059049 | 0.0059049 | 0.0 | 0.66 Comm | 0.024402 | 0.024402 | 0.024402 | 0.0 | 2.75 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.10 Other | | 0.07999 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 1691934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691934 -389.34495 -389.34495 5.5983906 -73.140905 30.386979 59.549097 -389.34495 0 1692000 -389.3451 -389.3451 0.78398175 1.1977963 0.84164619 0.31250277 -389.3451 0 1692100 -389.3451 -389.3451 0.35883017 0.1208718 0.60070479 0.35491392 -389.3451 0 1692200 -389.3451 -389.3451 0.22057931 0.15581699 0.19439467 0.31152629 -389.3451 0 1692300 -389.3451 -389.3451 0.017274698 -0.52208079 0.25928819 0.3146167 -389.3451 0 1692400 -389.3451 -389.3451 -0.00016703908 0.0094318762 -0.015715729 0.0057827354 -389.3451 0 1692500 -389.3451 -389.3451 -1.1554897e-07 4.2540038e-06 7.5993286e-08 -4.676644e-06 -389.3451 0 1692600 -389.3451 -389.3451 -4.9880552e-07 -4.7973882e-07 -2.4824164e-07 -7.684361e-07 -389.3451 0 1692700 -389.3451 -389.3451 9.4553954e-10 -1.1706243e-09 1.9228934e-09 2.0843495e-09 -389.3451 0 1692733 -389.3451 -389.3451 4.4384619e-10 8.9940042e-11 6.861337e-10 5.5546483e-10 -389.3451 0 Loop time of 0.866823 on 1 procs for 799 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344946861 -389.34510261 -389.34510261 Force two-norm initial, final = 0.127998 3.3875e-12 Force max component initial, final = 0.0882147 8.27489e-13 Final line search alpha, max atom move = 1 8.27489e-13 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75909 | 0.75909 | 0.75909 | 0.0 | 87.57 Neigh | 0.0039029 | 0.0039029 | 0.0039029 | 0.0 | 0.45 Comm | 0.023812 | 0.023812 | 0.023812 | 0.0 | 2.75 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.09 Other | | 0.07904 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 1692733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692733 -389.36523 -389.36523 -16.499892 -89.443906 30.723935 9.2202944 -389.36523 0 1692800 -389.36544 -389.36544 -0.20423958 -0.1493034 -0.2171439 -0.24627145 -389.36544 0 1692900 -389.36544 -389.36544 -0.12981509 0.0035515997 -0.17170817 -0.22128869 -389.36544 0 1693000 -389.36544 -389.36544 -0.011308139 -0.022525167 -0.0091386919 -0.0022605596 -389.36544 0 1693100 -389.36544 -389.36544 1.004959e-05 0.00049419388 -0.0031286915 0.0026646464 -389.36544 0 1693200 -389.36544 -389.36544 -1.7269932e-09 1.3137404e-06 -1.0345622e-07 -1.2154652e-06 -389.36544 0 1693292 -389.36544 -389.36544 7.4808839e-08 7.7493029e-08 6.5445308e-08 8.1488178e-08 -389.36544 0 Loop time of 0.598905 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 = -389.365228738 -389.365437473 -389.365437473 Force two-norm initial, final = 0.125852 1.57407e-10 Force max component initial, final = 0.107877 9.8276e-11 Final line search alpha, max atom move = 1 9.8276e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5175 | 0.5175 | 0.5175 | 0.0 | 86.41 Neigh | 0.01108 | 0.01108 | 0.01108 | 0.0 | 1.85 Comm | 0.016657 | 0.016657 | 0.016657 | 0.0 | 2.78 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.10 Other | | 0.05299 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 17 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 : 1693292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693292 -389.38712 -389.38712 -32.250624 -96.316623 30.149392 -30.58464 -389.38712 0 1693300 -389.38731 -389.38731 8.3467329 2.4071335 15.28463 7.3484351 -389.38731 0 1693400 -389.38735 -389.38735 0.43510941 0.39290032 0.4008703 0.51155761 -389.38735 0 1693500 -389.38735 -389.38735 -0.039208223 -0.10334626 0.10703569 -0.1213141 -389.38735 0 1693600 -389.38735 -389.38735 -0.0019760662 -0.025580991 0.0034539312 0.016198861 -389.38735 0 1693700 -389.38735 -389.38735 -0.00024292592 0.0048691376 -0.012339907 0.0067419917 -389.38735 0 1693800 -389.38735 -389.38735 1.068998e-06 -3.9279215e-05 1.672424e-05 2.5761969e-05 -389.38735 0 1693900 -389.38735 -389.38735 -3.9412389e-07 -4.7186159e-07 -2.7332843e-07 -4.3718165e-07 -389.38735 0 1693944 -389.38735 -389.38735 1.1718303e-08 -2.3527149e-08 3.8436326e-08 2.0245733e-08 -389.38735 0 Loop time of 0.657251 on 1 procs for 652 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 = -389.387118147 -389.387347069 -389.387347069 Force two-norm initial, final = 0.137405 6.0446e-11 Force max component initial, final = 0.116162 4.63484e-11 Final line search alpha, max atom move = 1 4.63484e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5796 | 0.5796 | 0.5796 | 0.0 | 88.19 Neigh | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.17 Comm | 0.017752 | 0.017752 | 0.017752 | 0.0 | 2.70 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.10 Other | | 0.05795 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1693944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693944 -389.4071 -389.4071 -38.309123 -91.100463 30.147971 -53.974876 -389.4071 0 1694000 -389.40728 -389.40728 -11.476969 -13.721341 -9.4182755 -11.291291 -389.40728 0 1694100 -389.40728 -389.40728 -0.06709667 -0.040407476 -0.092299826 -0.068582707 -389.40728 0 1694200 -389.40728 -389.40728 -0.20393171 -0.2444516 -0.15234391 -0.21499961 -389.40728 0 1694246 -389.40728 -389.40728 -0.0030526901 0.0084572394 -0.012646544 -0.0049687657 -389.40728 0 Loop time of 0.327162 on 1 procs for 302 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 = -389.407096566 -389.407284307 -389.407284307 Force two-norm initial, final = 0.140104 3.72821e-05 Force max component initial, final = 0.109864 1.52488e-05 Final line search alpha, max atom move = 1 1.52488e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27906 | 0.27906 | 0.27906 | 0.0 | 85.30 Neigh | 0.0099401 | 0.0099401 | 0.0099401 | 0.0 | 3.04 Comm | 0.0092044 | 0.0092044 | 0.0092044 | 0.0 | 2.81 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.10 Other | | 0.02855 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694246 -389.42124 -389.42124 -32.49732 -73.451945 33.676625 -57.71664 -389.42124 0 1694300 -389.42133 -389.42133 -1.5437581 -5.109031 -2.4469814 2.9247382 -389.42133 0 1694400 -389.42133 -389.42133 -0.096217446 -0.11841451 -0.084468719 -0.085769104 -389.42133 0 1694500 -389.42133 -389.42133 -0.0080688258 -0.0063412929 -0.0050479431 -0.012817241 -389.42133 0 1694600 -389.42133 -389.42133 -0.0015463417 0.0089055928 -0.0050581219 -0.0084864959 -389.42133 0 1694700 -389.42133 -389.42133 -4.3321676e-07 -1.6850159e-05 -9.3424293e-06 2.4892938e-05 -389.42133 0 1694800 -389.42133 -389.42133 -6.4489605e-09 -7.8002099e-09 -3.4184352e-09 -8.1282365e-09 -389.42133 0 1694871 -389.42133 -389.42133 -2.4728664e-09 -1.2904034e-09 5.9610484e-10 -6.7243008e-09 -389.42133 0 Loop time of 0.66883 on 1 procs for 625 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 = -389.421235904 -389.421334347 -389.421334347 Force two-norm initial, final = 0.123399 8.47827e-12 Force max component initial, final = 0.0885746 8.10874e-12 Final line search alpha, max atom move = 1 8.10874e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5835 | 0.5835 | 0.5835 | 0.0 | 87.24 Neigh | 0.0054393 | 0.0054393 | 0.0054393 | 0.0 | 0.81 Comm | 0.018847 | 0.018847 | 0.018847 | 0.0 | 2.82 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.10 Other | | 0.06026 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694871 -389.42556 -389.42556 -15.832985 -47.829582 41.915041 -41.584414 -389.42556 0 1694900 -389.42558 -389.42558 0.8652445 0.86488549 0.88288501 0.84796301 -389.42558 0 1695000 -389.42558 -389.42558 -0.79282909 -0.40115325 -1.2829054 -0.69442865 -389.42558 0 1695100 -389.42558 -389.42558 -0.091790762 0.0074874393 -0.0091445737 -0.27371515 -389.42558 0 1695200 -389.42558 -389.42558 -0.087044276 -0.043789022 -0.076926905 -0.1404169 -389.42558 0 1695300 -389.42558 -389.42558 -0.0075700416 -0.00561095 -0.010490988 -0.0066081868 -389.42558 0 1695400 -389.42558 -389.42558 -0.00067507598 -0.0010586297 -0.00060243949 -0.00036415881 -389.42558 0 1695500 -389.42558 -389.42558 -2.1550673e-06 -5.7445231e-06 -5.020058e-06 4.2993792e-06 -389.42558 0 1695600 -389.42558 -389.42558 -7.3770603e-08 -8.2923656e-08 -1.1622368e-07 -2.2164473e-08 -389.42558 0 1695653 -389.42558 -389.42558 -7.7878522e-09 -5.5004486e-09 -1.1097505e-08 -6.7656033e-09 -389.42558 0 Loop time of 0.872309 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 = -389.425563497 -389.425582403 -389.425582403 Force two-norm initial, final = 0.091993 1.728e-11 Force max component initial, final = 0.0576737 1.33801e-11 Final line search alpha, max atom move = 1 1.33801e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76327 | 0.76327 | 0.76327 | 0.0 | 87.50 Neigh | 0.004993 | 0.004993 | 0.004993 | 0.0 | 0.57 Comm | 0.023512 | 0.023512 | 0.023512 | 0.0 | 2.70 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.10 Other | | 0.07952 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1695653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695653 -389.41658 -389.41658 9.1905011 -20.642678 54.783996 -6.5698143 -389.41658 0 1695700 -389.41662 -389.41662 0.052923412 0.018260916 0.20718124 -0.066671923 -389.41662 0 1695800 -389.41662 -389.41662 0.0007840316 0.0012891476 0.00088078025 0.000182167 -389.41662 0 1695900 -389.41662 -389.41662 4.1301758e-05 6.3739567e-05 0.00010491854 -4.4752831e-05 -389.41662 0 1696000 -389.41662 -389.41662 1.1905336e-07 1.1445072e-07 1.7034342e-07 7.2365943e-08 -389.41662 0 1696052 -389.41662 -389.41662 -1.8255443e-08 -8.5202456e-08 3.0606751e-08 -1.7062521e-10 -389.41662 0 Loop time of 0.430994 on 1 procs for 399 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 = -389.416584591 -389.416620727 -389.416620727 Force two-norm initial, final = 0.074262 1.20132e-10 Force max component initial, final = 0.0660576 1.02742e-10 Final line search alpha, max atom move = 1 1.02742e-10 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37733 | 0.37733 | 0.37733 | 0.0 | 87.55 Neigh | 0.0028558 | 0.0028558 | 0.0028558 | 0.0 | 0.66 Comm | 0.011591 | 0.011591 | 0.011591 | 0.0 | 2.69 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.10 Other | | 0.03866 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 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 : 1696052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696052 -389.39184 -389.39184 39.564689 0.80085933 71.947887 45.945322 -389.39184 0 1696100 -389.39209 -389.39209 -1.1123151 -0.4430413 -0.77393678 -2.1199672 -389.39209 0 1696200 -389.3921 -389.3921 0.0093419671 0.033418543 -0.027463856 0.022071215 -389.3921 0 1696300 -389.3921 -389.3921 0.00083597419 -0.00035603646 0.0015484169 0.0013155422 -389.3921 0 1696400 -389.3921 -389.3921 0.00027920224 0.00031682341 0.00028467783 0.00023610547 -389.3921 0 1696500 -389.3921 -389.3921 -1.0348578e-07 -6.156744e-08 -6.8826364e-09 -2.4200726e-07 -389.3921 0 1696582 -389.3921 -389.3921 6.1465977e-09 9.0482233e-09 4.6348181e-09 4.7567517e-09 -389.3921 0 Loop time of 0.559843 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391840785 -389.392096027 -389.392096027 Force two-norm initial, final = 0.116694 1.42128e-11 Force max component initial, final = 0.086755 1.09119e-11 Final line search alpha, max atom move = 1 1.09119e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49159 | 0.49159 | 0.49159 | 0.0 | 87.81 Neigh | 0.0026751 | 0.0026751 | 0.0026751 | 0.0 | 0.48 Comm | 0.015072 | 0.015072 | 0.015072 | 0.0 | 2.69 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.10 Other | | 0.04988 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1696582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696582 -389.35045 -389.35045 74.43906 15.109497 92.55292 115.65476 -389.35045 0 1696600 -389.35117 -389.35117 3.5885056 -4.5256471 10.520532 4.7706316 -389.35117 0 1696700 -389.35124 -389.35124 -0.092480749 -0.016840708 -0.18912695 -0.071474588 -389.35124 0 1696800 -389.35124 -389.35124 -0.39166241 -0.82656811 -0.27670976 -0.071709371 -389.35124 0 1696900 -389.35124 -389.35124 -0.054527852 -0.052969331 -0.044995206 -0.065619018 -389.35124 0 1697000 -389.35124 -389.35124 -0.0020419638 -0.001345833 -0.0018445526 -0.0029355059 -389.35124 0 1697100 -389.35124 -389.35124 3.2961357e-05 6.3638436e-05 3.1228021e-05 4.017613e-06 -389.35124 0 1697200 -389.35124 -389.35124 2.0223457e-06 4.80787e-06 -4.7475803e-06 6.0067475e-06 -389.35124 0 1697300 -389.35124 -389.35124 -2.5534787e-08 -2.1674921e-08 1.9546368e-08 -7.4475808e-08 -389.35124 0 1697398 -389.35124 -389.35124 9.4614793e-10 3.8003635e-09 -1.9073346e-09 9.4541486e-10 -389.35124 0 Loop time of 0.875641 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350447431 -389.35124449 -389.35124449 Force two-norm initial, final = 0.201687 1.23373e-11 Force max component initial, final = 0.139467 4.58396e-12 Final line search alpha, max atom move = 1 4.58396e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75768 | 0.75768 | 0.75768 | 0.0 | 86.53 Neigh | 0.014061 | 0.014061 | 0.014061 | 0.0 | 1.61 Comm | 0.024446 | 0.024446 | 0.024446 | 0.0 | 2.79 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.09 Other | | 0.07847 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 1697398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697398 -389.29363 -389.29363 118.95147 37.446886 115.26621 204.1413 -389.29363 0 1697400 -389.2937 -389.2937 -8.7995417 77.199689 -0.69283777 -102.90548 -389.2937 0 1697500 -389.29542 -389.29542 -0.17128871 0.137131 -0.91621001 0.26521286 -389.29542 0 1697600 -389.29545 -389.29545 -0.052621383 -0.012163446 -0.18725546 0.041554756 -389.29545 0 1697700 -389.29545 -389.29545 0.0029839445 -0.0053644829 0.033501038 -0.019184722 -389.29545 0 1697800 -389.29545 -389.29545 0.030853353 -0.036064708 0.17295268 -0.044327917 -389.29545 0 1697900 -389.29545 -389.29545 -0.00057379601 0.0002621069 0.002680603 -0.004664098 -389.29545 0 1698000 -389.29545 -389.29545 -5.519634e-06 4.3152986e-05 -6.3776037e-06 -5.3334284e-05 -389.29545 0 1698100 -389.29545 -389.29545 4.8948046e-07 2.1288182e-07 -5.4682115e-08 1.3102417e-06 -389.29545 0 1698200 -389.29545 -389.29545 6.7142868e-08 8.4062215e-08 6.5574482e-08 5.1791908e-08 -389.29545 0 1698257 -389.29545 -389.29545 -6.5465107e-09 -7.1651078e-09 -7.2954452e-09 -5.1789791e-09 -389.29545 0 Loop time of 0.944218 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293632859 -389.295448173 -389.295448173 Force two-norm initial, final = 0.314885 1.5274e-11 Force max component initial, final = 0.246208 8.79964e-12 Final line search alpha, max atom move = 1 8.79964e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80661 | 0.80661 | 0.80661 | 0.0 | 85.43 Neigh | 0.02844 | 0.02844 | 0.02844 | 0.0 | 3.01 Comm | 0.026547 | 0.026547 | 0.026547 | 0.0 | 2.81 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.10 Other | | 0.08152 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1698257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698257 -389.22529 -389.22529 174.36533 78.42911 137.86599 306.80088 -389.22529 0 1698300 -389.22849 -389.22849 -9.5032526 -4.7812586 -8.4588853 -15.269614 -389.22849 0 1698400 -389.22873 -389.22873 -0.91356209 -1.8652243 -0.53460146 -0.34086052 -389.22873 0 1698500 -389.22874 -389.22874 0.26938339 0.25537622 0.41915749 0.13361646 -389.22874 0 1698600 -389.22874 -389.22874 -0.0083476973 -0.019314223 0.0052365556 -0.010965424 -389.22874 0 1698700 -389.22874 -389.22874 0.00013934735 0.00017592589 0.00083738533 -0.00059526917 -389.22874 0 1698800 -389.22874 -389.22874 1.641917e-08 6.3112003e-07 -1.3198555e-07 -4.4987696e-07 -389.22874 0 1698900 -389.22874 -389.22874 3.1442777e-08 2.7317177e-08 3.2953421e-08 3.4057733e-08 -389.22874 0 Loop time of 0.710897 on 1 procs for 643 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 = -389.225292893 -389.228742824 -389.228742824 Force two-norm initial, final = 0.450037 6.93841e-11 Force max component initial, final = 0.370114 4.10859e-11 Final line search alpha, max atom move = 1 4.10859e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5881 | 0.5881 | 0.5881 | 0.0 | 82.73 Neigh | 0.042147 | 0.042147 | 0.042147 | 0.0 | 5.93 Comm | 0.020857 | 0.020857 | 0.020857 | 0.0 | 2.93 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.09 Other | | 0.05899 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 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 : 1698900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698900 -389.15227 -389.15227 235.24938 134.67319 157.06399 414.01096 -389.15227 0 1699000 -389.15793 -389.15793 -2.4329831 -1.6996743 -3.0479094 -2.5513657 -389.15793 0 1699100 -389.15797 -389.15797 0.69866875 1.6650072 0.30533413 0.12566491 -389.15797 0 1699200 -389.15797 -389.15797 0.081070993 0.086788 -0.098416717 0.25484169 -389.15797 0 1699300 -389.15797 -389.15797 0.018748306 0.10400348 -0.33521578 0.28745722 -389.15797 0 1699400 -389.15797 -389.15797 0.0017534538 0.0018305458 0.0014042257 0.0020255899 -389.15797 0 1699500 -389.15797 -389.15797 1.7614281e-06 3.2929761e-06 2.4933967e-06 -5.0208866e-07 -389.15797 0 1699600 -389.15797 -389.15797 5.223712e-07 5.234126e-07 5.7882171e-07 4.648793e-07 -389.15797 0 1699700 -389.15797 -389.15797 -3.0870893e-08 -4.2256377e-08 -2.668018e-08 -2.3676123e-08 -389.15797 0 1699721 -389.15797 -389.15797 -6.7954645e-10 -1.0445668e-09 8.551695e-10 -1.849242e-09 -389.15797 0 Loop time of 0.919484 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 = -389.152269267 -389.157974643 -389.157974643 Force two-norm initial, final = 0.594987 4.71604e-12 Force max component initial, final = 0.499639 2.2317e-12 Final line search alpha, max atom move = 1 2.2317e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78692 | 0.78692 | 0.78692 | 0.0 | 85.58 Neigh | 0.025438 | 0.025438 | 0.025438 | 0.0 | 2.77 Comm | 0.025677 | 0.025677 | 0.025677 | 0.0 | 2.79 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.10 Other | | 0.0804 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 1699721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699721 -389.08379 -389.08379 294.33165 200.83757 168.98195 513.17544 -389.08379 0 1699800 -389.09183 -389.09183 -0.99346643 -7.6721432 5.056345 -0.36460111 -389.09183 0 1699900 -389.09207 -389.09207 2.4583452 3.5891106 -0.79023178 4.5761568 -389.09207 0 1700000 -389.09208 -389.09208 -0.63984452 -0.47313513 -0.52838842 -0.91801001 -389.09208 0 1700100 -389.09208 -389.09208 -0.99488708 -0.81161427 -1.0666232 -1.1064238 -389.09208 0 1700200 -389.09208 -389.09208 -0.40590462 -0.50622469 -0.51727357 -0.19421561 -389.09208 0 1700300 -389.09208 -389.09208 -0.11799541 -0.080150399 -0.039615133 -0.2342207 -389.09208 0 1700400 -389.09208 -389.09208 -0.062962342 -0.21252086 -0.16145937 0.18509321 -389.09208 0 1700500 -389.09208 -389.09208 4.512092e-05 -0.00068199652 -0.00021400251 0.0010313618 -389.09208 0 1700600 -389.09208 -389.09208 -0.00012068153 0.00013354141 -0.00049945981 3.8738208e-06 -389.09208 0 1700700 -389.09208 -389.09208 -1.0985666e-05 -1.267271e-05 -9.6828273e-06 -1.0601462e-05 -389.09208 0 1700800 -389.09208 -389.09208 1.592573e-07 8.0453858e-08 2.3081289e-07 1.6650514e-07 -389.09208 0 1700900 -389.09208 -389.09208 5.3085026e-09 4.0339987e-09 -3.2212507e-10 1.2213634e-08 -389.09208 0 1700974 -389.09208 -389.09208 -4.05075e-09 -5.8785818e-09 -3.5817918e-09 -2.6918766e-09 -389.09208 0 Loop time of 1.42482 on 1 procs for 1253 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.083788303 -389.092076523 -389.092076523 Force two-norm initial, final = 0.733229 9.05137e-12 Force max component initial, final = 0.619652 7.10429e-12 Final line search alpha, max atom move = 1 7.10429e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2026 | 1.2026 | 1.2026 | 0.0 | 84.41 Neigh | 0.055922 | 0.055922 | 0.055922 | 0.0 | 3.92 Comm | 0.040716 | 0.040716 | 0.040716 | 0.0 | 2.86 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.02 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.10 Other | | 0.1239 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 111 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 : 1700974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700974 -389.02965 -389.02965 342.11662 268.07673 169.88961 588.38352 -389.02965 0 1701000 -389.0383 -389.0383 -35.838133 -43.130567 -40.006303 -24.377529 -389.0383 0 1701100 -389.03997 -389.03997 -18.763572 0.65025172 -23.464141 -33.476826 -389.03997 0 1701200 -389.04001 -389.04001 -8.4611304 -19.620954 -4.8275278 -0.93490921 -389.04001 0 1701300 -389.04003 -389.04003 -3.0678937 -0.97196974 -1.9663956 -6.2653159 -389.04003 0 1701400 -389.04007 -389.04007 0.3976126 0.29047651 0.06368142 0.83867986 -389.04007 0 1701500 -389.04007 -389.04007 0.11935448 -0.046281512 0.22233825 0.18200671 -389.04007 0 1701600 -389.04007 -389.04007 0.10362052 0.27983755 0.1576014 -0.12657741 -389.04007 0 1701700 -389.04007 -389.04007 -0.18933153 -0.17780887 -0.21263455 -0.17755119 -389.04007 0 1701800 -389.04007 -389.04007 6.1522251e-06 6.3945516e-05 0.00017506727 -0.00022055611 -389.04007 0 1701900 -389.04007 -389.04007 -2.0698375e-08 -3.4744845e-07 -3.965291e-08 3.2500623e-07 -389.04007 0 1702000 -389.04007 -389.04007 8.8759607e-10 8.9244226e-10 -7.356302e-09 9.126648e-09 -389.04007 0 1702034 -389.04007 -389.04007 8.5366187e-10 -2.1602739e-11 4.3201175e-11 2.5393872e-09 -389.04007 0 Loop time of 1.24179 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.02965113 -389.040065995 -389.040065995 Force two-norm initial, final = 0.843222 1.56921e-11 Force max component initial, final = 0.71098 4.10139e-12 Final line search alpha, max atom move = 1 4.10139e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9855 | 0.9855 | 0.9855 | 0.0 | 79.36 Neigh | 0.11485 | 0.11485 | 0.11485 | 0.0 | 9.25 Comm | 0.039056 | 0.039056 | 0.039056 | 0.0 | 3.15 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.09 Other | | 0.1011 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 235 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702034 -388.99695 -388.99695 367.60906 322.66399 157.72404 622.43916 -388.99695 0 1702100 -389.00764 -389.00764 5.4127067 -2.8671738 15.078341 4.026953 -389.00764 0 1702200 -389.0079 -389.0079 11.404039 6.6809163 15.272609 12.25859 -389.0079 0 1702300 -389.0079 -389.0079 1.2988155 2.833439 -0.22197928 1.2849868 -389.0079 0 1702400 -389.00791 -389.00791 5.5433045 8.1471208 1.6454071 6.8373855 -389.00791 0 1702500 -389.00791 -389.00791 0.025774855 0.099805702 0.058548938 -0.081030076 -389.00791 0 1702600 -389.00791 -389.00791 -0.10397827 -0.12880165 -0.084237226 -0.098895921 -389.00791 0 1702700 -389.00791 -389.00791 0.00072300357 -0.0076214098 0.0054719186 0.0043185019 -389.00791 0 1702800 -389.00791 -389.00791 -0.0013010423 -0.0019773996 -0.00047594111 -0.0014497861 -389.00791 0 1702900 -389.00791 -389.00791 -3.7754037e-06 -4.0910932e-06 -3.4708122e-06 -3.7643055e-06 -389.00791 0 1703000 -389.00791 -389.00791 -1.2621114e-09 -3.655741e-09 2.0323339e-09 -2.1629272e-09 -389.00791 0 1703087 -389.00791 -389.00791 -5.9096199e-09 -5.2797034e-09 -5.4381211e-09 -7.0110352e-09 -389.00791 0 Loop time of 1.15473 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996950716 -389.007905846 -389.007905846 Force two-norm initial, final = 0.90018 1.29343e-11 Force max component initial, final = 0.752787 8.47935e-12 Final line search alpha, max atom move = 1 8.47935e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97751 | 0.97751 | 0.97751 | 0.0 | 84.65 Neigh | 0.04285 | 0.04285 | 0.04285 | 0.0 | 3.71 Comm | 0.032995 | 0.032995 | 0.032995 | 0.0 | 2.86 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.10 Other | | 0.1001 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703087 -388.9866 -388.9866 362.77938 349.84028 134.00963 604.48823 -388.9866 0 1703100 -388.9938 -388.9938 -400.34021 -191.0568 -383.56017 -626.40365 -388.9938 0 1703200 -388.99596 -388.99596 13.856079 17.757182 17.687678 6.1233787 -388.99596 0 1703300 -388.99599 -388.99599 -1.4353042 -1.1529902 -1.8506826 -1.3022398 -388.99599 0 1703400 -388.99599 -388.99599 -1.2097171 -0.96893463 -1.0119889 -1.6482277 -388.99599 0 1703500 -388.99599 -388.99599 -0.25730417 -0.26130688 -0.23017568 -0.28042996 -388.99599 0 1703600 -388.99599 -388.99599 0.001044247 0.00075814317 0.0017582528 0.00061634514 -388.99599 0 1703700 -388.99599 -388.99599 2.5755718e-06 -1.4242161e-05 1.2824877e-05 9.1439994e-06 -388.99599 0 1703800 -388.99599 -388.99599 7.151246e-08 4.2101816e-08 5.0489672e-08 1.2194589e-07 -388.99599 0 1703900 -388.99599 -388.99599 -3.4578865e-08 -4.5016512e-08 -4.2114826e-08 -1.6605256e-08 -388.99599 0 1704000 -388.99599 -388.99599 -4.5003413e-08 -4.5683317e-08 -4.1321e-08 -4.8005921e-08 -388.99599 0 1704048 -388.99599 -388.99599 4.7916196e-09 -2.3136474e-09 1.0361376e-08 6.3271305e-09 -388.99599 0 Loop time of 1.03104 on 1 procs for 961 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 = -388.986599799 -388.995991746 -388.995991746 Force two-norm initial, final = 0.885984 2.36241e-11 Force max component initial, final = 0.731757 1.25559e-11 Final line search alpha, max atom move = 1 1.25559e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87603 | 0.87603 | 0.87603 | 0.0 | 84.97 Neigh | 0.034194 | 0.034194 | 0.034194 | 0.0 | 3.32 Comm | 0.029312 | 0.029312 | 0.029312 | 0.0 | 2.84 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.10 Other | | 0.09029 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1704048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704048 -388.99307 -388.99307 328.72535 343.16664 104.03573 538.97368 -388.99307 0 1704100 -388.99927 -388.99927 1.9149244 46.591893 -54.751764 13.904645 -388.99927 0 1704200 -388.99965 -388.99965 4.931551 9.0524027 5.5043348 0.23791553 -388.99965 0 1704300 -388.99966 -388.99966 2.6832344 0.053341063 1.1194158 6.8769462 -388.99966 0 1704400 -388.99967 -388.99967 0.18503549 -0.65330007 -0.88609477 2.0945013 -388.99967 0 1704500 -388.99967 -388.99967 0.19407445 0.50630795 0.057934419 0.017980986 -388.99967 0 1704600 -388.99967 -388.99967 0.21656339 0.16323798 0.090258831 0.39619337 -388.99967 0 1704700 -388.99967 -388.99967 0.11321247 0.1558493 0.14358651 0.040201601 -388.99967 0 1704800 -388.99967 -388.99967 -0.0037574406 0.0019100267 -0.012544152 -0.00063819666 -388.99967 0 1704900 -388.99967 -388.99967 -0.00093929208 -0.00096111743 -0.0009632512 -0.00089350761 -388.99967 0 1705000 -388.99967 -388.99967 -0.00020650009 -0.00019937654 -0.00020190746 -0.00021821627 -388.99967 0 1705100 -388.99967 -388.99967 -1.6965271e-05 -1.0674249e-05 -2.1703506e-05 -1.8518057e-05 -388.99967 0 1705200 -388.99967 -388.99967 8.9534307e-10 5.8466792e-09 -1.9511154e-08 1.6350504e-08 -388.99967 0 1705300 -388.99967 -388.99967 3.0627935e-09 9.8727796e-10 4.1667287e-09 4.0343737e-09 -388.99967 0 1705363 -388.99967 -388.99967 -4.2679882e-09 -8.7286544e-09 1.47871e-09 -5.5540203e-09 -388.99967 0 Loop time of 1.52509 on 1 procs for 1315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993071821 -388.999672123 -388.999672123 Force two-norm initial, final = 0.803167 1.71715e-11 Force max component initial, final = 0.653015 1.05808e-11 Final line search alpha, max atom move = 1 1.05808e-11 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2743 | 1.2743 | 1.2743 | 0.0 | 83.55 Neigh | 0.068498 | 0.068498 | 0.068498 | 0.0 | 4.49 Comm | 0.045007 | 0.045007 | 0.045007 | 0.0 | 2.95 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.02 Modify | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.10 Other | | 0.1355 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 139 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 : 1705363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705363 -389.00828 -389.00828 273.96105 306.6654 73.342549 441.87521 -389.00828 0 1705400 -389.01185 -389.01185 0.47090509 -15.448725 -5.77323 22.63467 -389.01185 0 1705500 -389.01218 -389.01218 0.15258932 1.4742689 -2.7596074 1.7431065 -389.01218 0 1705600 -389.01219 -389.01219 -0.090600781 -0.042660235 -0.1578066 -0.071335506 -389.01219 0 1705700 -389.01219 -389.01219 3.4389036e-05 0.024164639 -0.0045478274 -0.019513644 -389.01219 0 1705752 -389.01219 -389.01219 -0.0042999509 0.017278347 -0.068754685 0.038576485 -389.01219 0 Loop time of 0.448386 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008282386 -389.01218631 -389.01218631 Force two-norm initial, final = 0.67147 9.83937e-05 Force max component initial, final = 0.535755 8.34239e-05 Final line search alpha, max atom move = 1 8.34239e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35632 | 0.35632 | 0.35632 | 0.0 | 79.47 Neigh | 0.040969 | 0.040969 | 0.040969 | 0.0 | 9.14 Comm | 0.014039 | 0.014039 | 0.014039 | 0.0 | 3.13 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.09 Other | | 0.03655 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705752 -389.02523 -389.02523 206.61483 247.34327 44.549126 327.95209 -389.02523 0 1705800 -389.02698 -389.02698 -35.279588 -55.294011 -15.106223 -35.43853 -389.02698 0 1705900 -389.02717 -389.02717 0.26698214 -0.45462698 0.70854449 0.54702891 -389.02717 0 1706000 -389.02717 -389.02717 0.45139619 1.1199377 0.026344748 0.20790612 -389.02717 0 1706100 -389.02717 -389.02717 0.25779274 0.10195356 0.50811412 0.16331055 -389.02717 0 1706200 -389.02717 -389.02717 -0.21382813 -0.55099843 -0.029117731 -0.061368234 -389.02717 0 1706300 -389.02717 -389.02717 -0.0031179371 -0.01307189 -0.0042514569 0.0079695356 -389.02717 0 1706400 -389.02717 -389.02717 -0.00045446588 -0.0004875786 0.0068934738 -0.0077692928 -389.02717 0 1706500 -389.02717 -389.02717 -7.8717207e-05 -9.3747861e-05 -5.9218923e-05 -8.3184837e-05 -389.02717 0 1706600 -389.02717 -389.02717 -1.0349527e-07 -1.2063618e-07 -1.0462827e-07 -8.5221352e-08 -389.02717 0 1706651 -389.02717 -389.02717 3.0143696e-10 -5.2322467e-09 2.2244621e-09 3.9120955e-09 -389.02717 0 Loop time of 0.961099 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.02523212 -389.027169149 -389.027169149 Force two-norm initial, final = 0.510057 2.12511e-11 Force max component initial, final = 0.397843 6.34849e-12 Final line search alpha, max atom move = 1 6.34849e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82846 | 0.82846 | 0.82846 | 0.0 | 86.20 Neigh | 0.019193 | 0.019193 | 0.019193 | 0.0 | 2.00 Comm | 0.026906 | 0.026906 | 0.026906 | 0.0 | 2.80 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.10 Other | | 0.08539 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1706651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706651 -389.03899 -389.03899 134.41462 174.18554 18.831199 210.22713 -389.03899 0 1706700 -389.03968 -389.03968 -5.3532185 -7.9137433 -4.2586443 -3.8872678 -389.03968 0 1706800 -389.03974 -389.03974 -0.23163038 -0.5980774 -0.16649266 0.069678903 -389.03974 0 1706900 -389.03974 -389.03974 -0.65701855 -0.43128808 -0.76981674 -0.76995083 -389.03974 0 1707000 -389.03974 -389.03974 -0.182333 -0.13869533 -0.40897875 0.00067508811 -389.03974 0 1707100 -389.03974 -389.03974 -0.011115049 -0.0071814401 -0.017164283 -0.0089994249 -389.03974 0 1707200 -389.03974 -389.03974 -0.0047516966 -0.002167683 -0.005185926 -0.0069014807 -389.03974 0 1707267 -389.03974 -389.03974 0.00044331459 -0.0016342573 -0.00030580785 0.003270009 -389.03974 0 Loop time of 0.689448 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038993445 -389.039739991 -389.039739991 Force two-norm initial, final = 0.337338 4.70257e-06 Force max component initial, final = 0.255124 3.96843e-06 Final line search alpha, max atom move = 1 3.96843e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57817 | 0.57817 | 0.57817 | 0.0 | 83.86 Neigh | 0.029686 | 0.029686 | 0.029686 | 0.0 | 4.31 Comm | 0.020036 | 0.020036 | 0.020036 | 0.0 | 2.91 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.10 Other | | 0.06074 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1707267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707267 -389.04657 -389.04657 63.343224 96.453072 -3.7986725 97.375274 -389.04657 0 1707300 -389.04671 -389.04671 8.3892371 6.1239771 10.956367 8.0873674 -389.04671 0 1707400 -389.04672 -389.04672 -0.89811578 -2.3513304 0.33021546 -0.67323235 -389.04672 0 1707500 -389.04673 -389.04673 -0.45602165 -0.9829387 -0.34607143 -0.039054814 -389.04673 0 1707600 -389.04673 -389.04673 -0.40147597 -0.9695289 -0.16945799 -0.065441014 -389.04673 0 1707700 -389.04673 -389.04673 -0.012022128 -0.015697063 -0.0074110026 -0.012958319 -389.04673 0 1707800 -389.04673 -389.04673 0.00038275148 0.00036860788 0.0004018202 0.00037782636 -389.04673 0 1707900 -389.04673 -389.04673 -4.016997e-08 -7.1229498e-08 -8.9072395e-08 3.9791984e-08 -389.04673 0 1708000 -389.04673 -389.04673 9.8688905e-08 4.384213e-07 2.0210285e-07 -3.4445743e-07 -389.04673 0 1708079 -389.04673 -389.04673 8.1886762e-09 1.3589177e-08 8.0417804e-09 2.9350715e-09 -389.04673 0 Loop time of 0.891429 on 1 procs for 812 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 = -389.046568145 -389.046725919 -389.046725919 Force two-norm initial, final = 0.168634 1.98613e-11 Force max component initial, final = 0.118198 1.64953e-11 Final line search alpha, max atom move = 1 1.64953e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76767 | 0.76767 | 0.76767 | 0.0 | 86.12 Neigh | 0.017595 | 0.017595 | 0.017595 | 0.0 | 1.97 Comm | 0.025009 | 0.025009 | 0.025009 | 0.0 | 2.81 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.10 Other | | 0.08011 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19366 ave 19366 max 19366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19366 Ave neighs/atom = 166.948 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 : 1708079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708079 -389.04655 -389.04655 -4.9524161 18.479542 -24.43876 -8.8980302 -389.04655 0 1708100 -389.04656 -389.04656 0.33158432 0.33372651 0.43552563 0.22550084 -389.04656 0 1708200 -389.04656 -389.04656 0.10300717 0.12780443 0.077526943 0.10369013 -389.04656 0 1708300 -389.04656 -389.04656 0.031639546 0.0092187531 0.025460973 0.060238912 -389.04656 0 1708400 -389.04656 -389.04656 0.02026882 0.0074398479 0.019043003 0.034323609 -389.04656 0 1708500 -389.04656 -389.04656 -0.00046563285 -0.00048647189 -0.0014768773 0.00056645065 -389.04656 0 1708501 -389.04656 -389.04656 -4.4265133e-06 0.0001724575 -0.00013006705 -5.5669986e-05 -389.04656 0 Loop time of 0.430974 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 = -389.046554481 -389.046556745 -389.046556745 Force two-norm initial, final = 0.0388168 7.4873e-07 Force max component initial, final = 0.0296678 2.09348e-07 Final line search alpha, max atom move = 1 2.09348e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37922 | 0.37922 | 0.37922 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011872 | 0.011872 | 0.011872 | 0.0 | 2.75 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.10 Other | | 0.03934 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19368 Ave neighs/atom = 166.966 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 : 1708501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708501 -389.03895 -389.03895 -72.259414 -59.32831 -44.825903 -112.62403 -389.03895 0 1708600 -389.03916 -389.03916 -3.6577066 2.0242779 -9.450125 -3.5472728 -389.03916 0 1708700 -389.03916 -389.03916 -0.42163896 -0.9303417 -0.067677774 -0.26689741 -389.03916 0 1708800 -389.03916 -389.03916 -0.19502669 -0.1443369 -0.22793274 -0.21281044 -389.03916 0 1708900 -389.03916 -389.03916 -0.0124338 0.051862216 -0.052654801 -0.036508814 -389.03916 0 1709000 -389.03916 -389.03916 -0.029804301 -0.033968043 -0.028986865 -0.026457996 -389.03916 0 1709100 -389.03916 -389.03916 0.00066550857 -0.0028586773 0.0029096165 0.0019455865 -389.03916 0 1709200 -389.03916 -389.03916 0.00015473559 0.00026325535 0.00010921199 9.1739442e-05 -389.03916 0 1709224 -389.03916 -389.03916 -0.00011869337 -0.00010471845 -0.00010566858 -0.00014569308 -389.03916 0 Loop time of 0.774021 on 1 procs for 723 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038947415 -389.039159933 -389.039159933 Force two-norm initial, final = 0.166833 3.34216e-07 Force max component initial, final = 0.13672 1.76863e-07 Final line search alpha, max atom move = 1 1.76863e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67093 | 0.67093 | 0.67093 | 0.0 | 86.68 Neigh | 0.010278 | 0.010278 | 0.010278 | 0.0 | 1.33 Comm | 0.021608 | 0.021608 | 0.021608 | 0.0 | 2.79 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.10 Other | | 0.07031 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19383 ave 19383 max 19383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19383 Ave neighs/atom = 167.095 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 : 1709224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709224 -389.02514 -389.02514 -140.21803 -136.55143 -66.525034 -217.57761 -389.02514 0 1709300 -389.02597 -389.02597 5.8994966 2.0325863 5.8852958 9.7806077 -389.02597 0 1709400 -389.02597 -389.02597 2.2369003 2.6361439 4.1689974 -0.094440412 -389.02597 0 1709500 -389.02598 -389.02598 1.4313938 1.6431178 2.631361 0.019702505 -389.02598 0 1709600 -389.02598 -389.02598 0.18691619 0.13321719 -0.0081180664 0.43564944 -389.02598 0 1709700 -389.02598 -389.02598 0.048093891 0.04653608 0.031521855 0.066223737 -389.02598 0 1709800 -389.02598 -389.02598 0.001977739 0.00086285728 0.0031901336 0.0018802261 -389.02598 0 1709900 -389.02598 -389.02598 1.4043148e-05 2.0666232e-05 1.8500466e-05 2.9627451e-06 -389.02598 0 1710000 -389.02598 -389.02598 4.1476662e-07 5.331029e-07 5.8689183e-07 1.2430512e-07 -389.02598 0 1710020 -389.02598 -389.02598 -1.5252412e-08 -2.1374156e-08 4.0845406e-08 -6.5228485e-08 -389.02598 0 Loop time of 0.842065 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025138374 -389.02597883 -389.02597883 Force two-norm initial, final = 0.327813 1.10091e-10 Force max component initial, final = 0.264097 7.91733e-11 Final line search alpha, max atom move = 1 7.91733e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71863 | 0.71863 | 0.71863 | 0.0 | 85.34 Neigh | 0.023777 | 0.023777 | 0.023777 | 0.0 | 2.82 Comm | 0.024078 | 0.024078 | 0.024078 | 0.0 | 2.86 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.10 Other | | 0.07459 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1710020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710020 -389.00808 -389.00808 -208.39 -210.17844 -89.969362 -325.02219 -389.00808 0 1710100 -389.01008 -389.01008 -3.5580969 -5.3284386 -23.635213 18.289361 -389.01008 0 1710200 -389.01013 -389.01013 -0.20216018 0.15064511 0.20285204 -0.95997769 -389.01013 0 1710300 -389.01013 -389.01013 -0.42612887 -0.51413712 -0.095638568 -0.66861091 -389.01013 0 1710400 -389.01013 -389.01013 -0.076264074 0.056684588 -0.42745266 0.14197586 -389.01013 0 1710500 -389.01013 -389.01013 -0.010536369 -0.013370182 -0.0082773112 -0.0099616149 -389.01013 0 1710600 -389.01013 -389.01013 -0.00046450682 -0.00043545701 -0.00055420912 -0.00040385433 -389.01013 0 1710693 -389.01013 -389.01013 0.0001262094 0.00011883187 5.1099014e-05 0.0002086973 -389.01013 0 Loop time of 0.728308 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008084039 -389.010129593 -389.010129593 Force two-norm initial, final = 0.490938 3.46014e-07 Force max component initial, final = 0.394416 2.53249e-07 Final line search alpha, max atom move = 1 2.53249e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60885 | 0.60885 | 0.60885 | 0.0 | 83.60 Neigh | 0.033071 | 0.033071 | 0.033071 | 0.0 | 4.54 Comm | 0.021366 | 0.021366 | 0.021366 | 0.0 | 2.93 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.10 Other | | 0.06418 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1710693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710693 -388.99264 -388.99264 -276.27803 -276.00776 -115.60354 -437.22278 -388.99264 0 1710700 -388.99482 -388.99482 -5.6812034 13.058478 -2.9157524 -27.186336 -388.99482 0 1710800 -388.99673 -388.99673 -6.234708 5.4950548 -13.515314 -10.683864 -388.99673 0 1710900 -388.99675 -388.99675 0.46405118 0.44056251 0.48799528 0.46359574 -388.99675 0 1711000 -388.99675 -388.99675 0.013178846 0.026788236 0.027777931 -0.015029629 -388.99675 0 1711100 -388.99675 -388.99675 0.0010660078 0.0005168849 0.0014742969 0.0012068415 -388.99675 0 1711200 -388.99675 -388.99675 2.1167998e-07 6.3650274e-07 7.5273454e-07 -7.5419735e-07 -388.99675 0 1711300 -388.99675 -388.99675 -8.744509e-09 -1.2978229e-07 5.8387262e-08 4.5161505e-08 -388.99675 0 1711384 -388.99675 -388.99675 -6.8041336e-09 -5.6661786e-09 -6.3815169e-09 -8.3647054e-09 -388.99675 0 Loop time of 0.738873 on 1 procs for 691 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992640917 -388.996747953 -388.996747953 Force two-norm initial, final = 0.65488 1.56906e-11 Force max component initial, final = 0.530359 1.01463e-11 Final line search alpha, max atom move = 1 1.01463e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6211 | 0.6211 | 0.6211 | 0.0 | 84.06 Neigh | 0.031545 | 0.031545 | 0.031545 | 0.0 | 4.27 Comm | 0.021481 | 0.021481 | 0.021481 | 0.0 | 2.91 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.10 Other | | 0.06389 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1711384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711384 -388.986 -388.986 -342.95903 -330.18946 -144.04558 -554.64204 -388.986 0 1711400 -388.99142 -388.99142 61.267422 -33.835164 171.70216 45.935271 -388.99142 0 1711500 -388.99327 -388.99327 -4.0677765 -9.7237647 -5.4926857 3.0131209 -388.99327 0 1711600 -388.99331 -388.99331 -1.0444134 -1.6200757 -2.110249 0.59708442 -388.99331 0 1711700 -388.99331 -388.99331 -1.3000171 -2.3673822 -0.24654556 -1.2861234 -388.99331 0 1711800 -388.99331 -388.99331 -0.12236986 -0.29341186 0.090968251 -0.16466596 -388.99331 0 1711900 -388.99331 -388.99331 0.046937579 0.032250785 -0.0068719312 0.11543389 -388.99331 0 1712000 -388.99331 -388.99331 0.016797954 -0.049063315 0.0873776 0.012079576 -388.99331 0 1712100 -388.99331 -388.99331 0.00028325135 0.0016636091 -0.00046758401 -0.00034627105 -388.99331 0 1712200 -388.99331 -388.99331 -9.2871248e-05 -7.3427917e-05 -9.582817e-05 -0.00010935766 -388.99331 0 1712300 -388.99331 -388.99331 -8.0972136e-09 2.0158833e-07 -3.8192674e-08 -1.8768729e-07 -388.99331 0 1712400 -388.99331 -388.99331 -2.3916377e-08 -9.0507679e-08 5.2577952e-08 -3.3819403e-08 -388.99331 0 1712429 -388.99331 -388.99331 -6.7212242e-09 -4.6376187e-09 -4.5807072e-09 -1.0945347e-08 -388.99331 0 Loop time of 1.13331 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986001407 -388.993310086 -388.993310086 Force two-norm initial, final = 0.818113 1.69499e-11 Force max component initial, final = 0.672392 1.3269e-11 Final line search alpha, max atom move = 1 1.3269e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94256 | 0.94256 | 0.94256 | 0.0 | 83.17 Neigh | 0.058416 | 0.058416 | 0.058416 | 0.0 | 5.15 Comm | 0.033925 | 0.033925 | 0.033925 | 0.0 | 2.99 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.09 Other | | 0.09719 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712429 -388.99759 -388.99759 -400.78859 -363.41502 -172.4209 -666.52986 -388.99759 0 1712500 -389.0084 -389.0084 -20.085129 -38.788981 8.5870767 -30.053482 -389.0084 0 1712600 -389.00882 -389.00882 2.2371428 1.5401928 -13.523287 18.694523 -389.00882 0 1712700 -389.00887 -389.00887 -1.9439757 -0.41588365 -3.4881313 -1.9279121 -389.00887 0 1712800 -389.00887 -389.00887 0.0325765 -0.35643023 0.51175732 -0.057597593 -389.00887 0 1712900 -389.00887 -389.00887 0.05418627 0.17395737 0.064191515 -0.075590079 -389.00887 0 1713000 -389.00887 -389.00887 0.0010277295 0.00058455017 0.0029217346 -0.00042309626 -389.00887 0 1713012 -389.00887 -389.00887 -1.0492231e-05 -1.1158619e-07 0.00024117607 -0.00027254118 -389.00887 0 Loop time of 0.66465 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997593269 -389.008872708 -389.008872708 Force two-norm initial, final = 0.964141 6.09192e-07 Force max component initial, final = 0.80737 3.30139e-07 Final line search alpha, max atom move = 1 3.30139e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53008 | 0.53008 | 0.53008 | 0.0 | 79.75 Neigh | 0.058854 | 0.058854 | 0.058854 | 0.0 | 8.85 Comm | 0.020545 | 0.020545 | 0.020545 | 0.0 | 3.09 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.09 Other | | 0.05442 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713012 -389.03646 -389.03646 -437.3356 -364.0709 -195.12316 -752.81275 -389.03646 0 1713100 -389.05027 -389.05027 -7.561256 -4.0983297 0.3272734 -18.912712 -389.05027 0 1713200 -389.05077 -389.05077 9.9674662 14.702356 2.6815333 12.518509 -389.05077 0 1713300 -389.05078 -389.05078 -2.2838172 -3.4033416 -1.7813929 -1.6667172 -389.05078 0 1713400 -389.05079 -389.05079 0.8640916 1.4279448 0.49588107 0.66844895 -389.05079 0 1713500 -389.05079 -389.05079 0.14983719 0.40973192 -0.1567708 0.19655043 -389.05079 0 1713600 -389.05079 -389.05079 0.17588258 0.11618346 -0.083102102 0.4945664 -389.05079 0 1713700 -389.05079 -389.05079 0.20518951 0.11013645 0.25265967 0.25277241 -389.05079 0 1713800 -389.05079 -389.05079 0.00095968629 -0.022767593 0.0061988772 0.019447775 -389.05079 0 1713900 -389.05079 -389.05079 -3.2776831e-06 1.6571576e-05 1.4448397e-05 -4.0853022e-05 -389.05079 0 1713933 -389.05079 -389.05079 8.8222137e-05 9.1509618e-05 6.7295197e-05 0.00010586159 -389.05079 0 Loop time of 0.995237 on 1 procs for 921 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 = -389.036459256 -389.050785653 -389.050785653 Force two-norm initial, final = 1.06501 1.94494e-07 Force max component initial, final = 0.910935 1.28107e-07 Final line search alpha, max atom move = 1 1.28107e-07 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83033 | 0.83033 | 0.83033 | 0.0 | 83.43 Neigh | 0.049451 | 0.049451 | 0.049451 | 0.0 | 4.97 Comm | 0.029169 | 0.029169 | 0.029169 | 0.0 | 2.93 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.09 Other | | 0.08516 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1713933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713933 -389.10536 -389.10536 -440.30548 -327.62469 -204.65271 -788.63905 -389.10536 0 1714000 -389.11898 -389.11898 -13.533082 -18.328629 -37.061583 14.790966 -389.11898 0 1714100 -389.11985 -389.11985 -0.84561689 -0.27008616 -0.6783067 -1.5884578 -389.11985 0 1714200 -389.11986 -389.11986 2.9022096 3.8667423 4.6032008 0.23668574 -389.11986 0 1714300 -389.11986 -389.11986 -2.5410494 -3.0431957 -2.1675959 -2.4123566 -389.11986 0 1714400 -389.11986 -389.11986 -0.0016868717 -0.0023150651 -0.0060572836 0.0033117335 -389.11986 0 1714500 -389.11986 -389.11986 -2.9827517e-06 -4.1521121e-05 -6.7224785e-06 3.9295344e-05 -389.11986 0 1714600 -389.11986 -389.11986 -1.8681931e-06 -4.1261076e-06 -6.6629919e-07 -8.1217255e-07 -389.11986 0 1714603 -389.11986 -389.11986 6.8420016e-07 8.9405302e-07 -2.0007e-07 1.3586174e-06 -389.11986 0 Loop time of 0.765434 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.105355485 -389.119858715 -389.119858715 Force two-norm initial, final = 1.09078 2.01948e-09 Force max component initial, final = 0.953187 1.64231e-09 Final line search alpha, max atom move = 1 1.64231e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61098 | 0.61098 | 0.61098 | 0.0 | 79.82 Neigh | 0.065126 | 0.065126 | 0.065126 | 0.0 | 8.51 Comm | 0.024056 | 0.024056 | 0.024056 | 0.0 | 3.14 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.09 Other | | 0.06442 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714603 -389.19692 -389.19692 -408.72366 -265.22262 -196.91163 -764.03675 -389.19692 0 1714700 -389.20877 -389.20877 -43.350098 -27.916378 -61.243795 -40.890122 -389.20877 0 1714800 -389.2089 -389.2089 -2.3885929 -1.9148867 -1.4989289 -3.7519633 -389.2089 0 1714900 -389.20891 -389.20891 -0.83042084 -0.59615498 -0.81180367 -1.0833039 -389.20891 0 1715000 -389.20891 -389.20891 1.3107673 1.1051103 1.4472263 1.3799653 -389.20891 0 1715100 -389.20891 -389.20891 -0.15271266 -0.1899937 -0.032352559 -0.23579172 -389.20891 0 1715200 -389.20891 -389.20891 0.0064669819 0.0046009152 0.0070088994 0.0077911311 -389.20891 0 1715300 -389.20891 -389.20891 -7.032582e-05 -7.8625388e-05 -3.1078723e-05 -0.00010127335 -389.20891 0 1715400 -389.20891 -389.20891 7.1166585e-08 6.5351938e-08 7.7992899e-08 7.0154919e-08 -389.20891 0 1715497 -389.20891 -389.20891 1.8456808e-09 -2.6395954e-09 6.4196752e-09 1.7569627e-09 -389.20891 0 Loop time of 1.00565 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.196916921 -389.208907725 -389.208907725 Force two-norm initial, final = 1.03503 1.01875e-11 Force max component initial, final = 0.922442 7.74362e-12 Final line search alpha, max atom move = 1 7.74362e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82892 | 0.82892 | 0.82892 | 0.0 | 82.43 Neigh | 0.058708 | 0.058708 | 0.058708 | 0.0 | 5.84 Comm | 0.030131 | 0.030131 | 0.030131 | 0.0 | 3.00 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.10 Other | | 0.08675 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715497 -389.29771 -389.29771 -354.80779 -198.35526 -174.57586 -691.49227 -389.29771 0 1715500 -389.29834 -389.29834 447.74604 321.3095 302.52805 719.40059 -389.29834 0 1715600 -389.30619 -389.30619 22.292485 16.587237 29.788948 20.501269 -389.30619 0 1715700 -389.30625 -389.30625 -0.29838399 1.6953094 0.57822932 -3.1686907 -389.30625 0 1715800 -389.30625 -389.30625 -0.10382651 -0.11539826 -0.035826211 -0.16025504 -389.30625 0 1715900 -389.30625 -389.30625 0.0040148544 0.10511132 0.038750923 -0.13181768 -389.30625 0 1716000 -389.30625 -389.30625 5.9051081e-05 0.00032296136 0.00010252927 -0.00024833739 -389.30625 0 1716100 -389.30625 -389.30625 6.0916976e-05 5.7986034e-05 4.8968724e-05 7.5796169e-05 -389.30625 0 1716200 -389.30625 -389.30625 6.0818713e-07 3.1810975e-07 1.0371832e-06 4.6926844e-07 -389.30625 0 1716300 -389.30625 -389.30625 5.96236e-09 3.8373486e-09 8.1594711e-09 5.8902604e-09 -389.30625 0 1716327 -389.30625 -389.30625 -2.1192008e-08 -2.3942672e-08 -2.4245453e-08 -1.5387898e-08 -389.30625 0 Loop time of 0.943678 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.29771279 -389.306254772 -389.306254772 Force two-norm initial, final = 0.920703 4.62974e-11 Force max component initial, final = 0.834099 2.92254e-11 Final line search alpha, max atom move = 1 2.92254e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77449 | 0.77449 | 0.77449 | 0.0 | 82.07 Neigh | 0.0581 | 0.0581 | 0.0581 | 0.0 | 6.16 Comm | 0.028382 | 0.028382 | 0.028382 | 0.0 | 3.01 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.09 Other | | 0.08161 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 117 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716327 -389.39466 -389.39466 -293.34169 -144.99859 -143.47286 -591.55361 -389.39466 0 1716400 -389.40001 -389.40001 -0.020161951 -9.8159843 8.1306923 1.6248062 -389.40001 0 1716500 -389.40011 -389.40011 -0.36879153 4.8577476 -5.593804 -0.37031812 -389.40011 0 1716600 -389.40011 -389.40011 0.13011234 0.2227971 0.13481175 0.032728176 -389.40011 0 1716700 -389.40011 -389.40011 -0.048762913 -0.050052298 -0.032924784 -0.063311657 -389.40011 0 1716800 -389.40011 -389.40011 -1.6699858e-05 9.2665359e-05 -5.3543727e-05 -8.9221205e-05 -389.40011 0 1716807 -389.40011 -389.40011 6.4427021e-05 -0.00043418578 0.00028870125 0.00033876559 -389.40011 0 Loop time of 0.545216 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 = -389.39465527 -389.400109012 -389.400109012 Force two-norm initial, final = 0.777528 9.45788e-07 Force max component initial, final = 0.713053 5.22983e-07 Final line search alpha, max atom move = 1 5.22983e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44214 | 0.44214 | 0.44214 | 0.0 | 81.09 Neigh | 0.03921 | 0.03921 | 0.03921 | 0.0 | 7.19 Comm | 0.016811 | 0.016811 | 0.016811 | 0.0 | 3.08 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.10 Other | | 0.04643 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1716807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716807 -389.47796 -389.47796 -234.45412 -113.98311 -108.7872 -480.59204 -389.47796 0 1716900 -389.48096 -389.48096 -110.41896 -90.378198 -156.40556 -84.473129 -389.48096 0 1717000 -389.48111 -389.48111 0.24753775 0.015444082 0.66836292 0.058806251 -389.48111 0 1717100 -389.48111 -389.48111 -0.21150104 -0.18253114 -0.22603633 -0.22593567 -389.48111 0 1717200 -389.48111 -389.48111 0.0089071696 0.0094174152 0.0088709909 0.0084331027 -389.48111 0 1717300 -389.48111 -389.48111 1.5567871e-05 2.4717369e-05 2.1007863e-05 9.7838217e-07 -389.48111 0 1717400 -389.48111 -389.48111 3.1697979e-07 5.9625178e-07 1.072351e-06 -7.1766344e-07 -389.48111 0 1717500 -389.48111 -389.48111 1.2634103e-07 7.5316866e-08 2.2534291e-07 7.8363306e-08 -389.48111 0 1717600 -389.48111 -389.48111 1.3533184e-08 2.0030461e-08 7.5137086e-09 1.3055382e-08 -389.48111 0 1717612 -389.48111 -389.48111 4.455972e-09 1.990937e-09 9.1497961e-09 2.2271828e-09 -389.48111 0 Loop time of 0.932711 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477959094 -389.481107649 -389.481107649 Force two-norm initial, final = 0.626952 2.02307e-11 Force max component initial, final = 0.579003 1.1019e-11 Final line search alpha, max atom move = 1 1.1019e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75249 | 0.75249 | 0.75249 | 0.0 | 80.68 Neigh | 0.069177 | 0.069177 | 0.069177 | 0.0 | 7.42 Comm | 0.029006 | 0.029006 | 0.029006 | 0.0 | 3.11 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.09 Other | | 0.08103 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 140 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717612 -389.54148 -389.54148 -178.77337 -99.7038 -73.723443 -362.89285 -389.54148 0 1717700 -389.543 -389.543 -10.869837 -17.358077 -4.5861185 -10.665316 -389.543 0 1717800 -389.54303 -389.54303 -3.6371206 -0.51327003 -3.8444634 -6.5536285 -389.54303 0 1717900 -389.54305 -389.54305 -2.4206608 -3.2813277 -2.3700171 -1.6106377 -389.54305 0 1718000 -389.54305 -389.54305 0.55227982 0.5325318 0.51391505 0.61039261 -389.54305 0 1718100 -389.54306 -389.54306 -0.3742462 0.097189942 -0.47953547 -0.74039306 -389.54306 0 1718200 -389.54306 -389.54306 -0.27009822 -0.065937401 -0.70386669 -0.040490562 -389.54306 0 1718300 -389.54306 -389.54306 -0.21758339 -0.41114977 -0.39173745 0.15013704 -389.54306 0 1718400 -389.54306 -389.54306 -0.00069054743 -0.00071064978 -0.0010629384 -0.00029805412 -389.54306 0 1718500 -389.54306 -389.54306 -3.7429787e-07 1.7059913e-05 6.5437997e-06 -2.4726606e-05 -389.54306 0 1718600 -389.54306 -389.54306 6.1914861e-06 6.4381226e-06 5.2944128e-06 6.8419228e-06 -389.54306 0 1718700 -389.54306 -389.54306 -3.6194235e-08 2.4013338e-08 -4.1475453e-08 -9.112059e-08 -389.54306 0 1718706 -389.54306 -389.54306 -6.0909259e-08 -3.0297652e-08 1.4460536e-08 -1.6689066e-07 -389.54306 0 Loop time of 1.17235 on 1 procs for 1094 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.54148006 -389.543055834 -389.543055834 Force two-norm initial, final = 0.473702 2.06182e-10 Force max component initial, final = 0.43704 2.01018e-10 Final line search alpha, max atom move = 1 2.01018e-10 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97251 | 0.97251 | 0.97251 | 0.0 | 82.95 Neigh | 0.063558 | 0.063558 | 0.063558 | 0.0 | 5.42 Comm | 0.034749 | 0.034749 | 0.034749 | 0.0 | 2.96 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.10 Other | | 0.1001 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 134 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718706 -389.58208 -389.58208 -120.46057 -82.719015 -39.826242 -238.83646 -389.58208 0 1718800 -389.58268 -389.58268 3.7290494 3.4639543 4.2116918 3.5115021 -389.58268 0 1718900 -389.58268 -389.58268 -0.35329614 -0.47650473 -0.34516396 -0.23821975 -389.58268 0 1719000 -389.58268 -389.58268 -0.68108675 -1.0159794 -0.4685866 -0.55869431 -389.58268 0 1719100 -389.58268 -389.58268 0.0086992543 0.20759508 -0.021842284 -0.15965504 -389.58268 0 1719200 -389.58268 -389.58268 0.0010516869 0.0010519059 0.0011879979 0.00091515689 -389.58268 0 1719300 -389.58268 -389.58268 9.1188278e-07 1.4511731e-06 2.7721788e-06 -1.4877036e-06 -389.58268 0 1719324 -389.58268 -389.58268 5.0971693e-07 1.4074441e-06 5.4787718e-07 -4.2617049e-07 -389.58268 0 Loop time of 0.678897 on 1 procs for 618 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 = -389.582083687 -389.582683634 -389.582683634 Force two-norm initial, final = 0.314669 2.58984e-09 Force max component initial, final = 0.287561 1.69425e-09 Final line search alpha, max atom move = 1 1.69425e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57353 | 0.57353 | 0.57353 | 0.0 | 84.48 Neigh | 0.024165 | 0.024165 | 0.024165 | 0.0 | 3.56 Comm | 0.019827 | 0.019827 | 0.019827 | 0.0 | 2.92 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.10 Other | | 0.0606 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719324 -389.59921 -389.59921 -58.411898 -52.901946 -8.6771791 -113.65657 -389.59921 0 1719400 -389.59932 -389.59932 5.5334612 0.87067542 8.7322565 6.9974516 -389.59932 0 1719500 -389.59932 -389.59932 0.03873426 0.041519895 0.031813501 0.042869385 -389.59932 0 1719600 -389.59932 -389.59932 0.024371145 0.050877525 0.0098386056 0.012397306 -389.59932 0 1719700 -389.59932 -389.59932 0.059955536 0.047200539 0.075952288 0.056713782 -389.59932 0 1719800 -389.59932 -389.59932 -7.7328527e-05 -9.2540958e-05 -8.2017762e-05 -5.7426862e-05 -389.59932 0 1719900 -389.59932 -389.59932 -1.4225051e-07 -6.403297e-07 9.0001072e-07 -6.8643254e-07 -389.59932 0 1720000 -389.59932 -389.59932 5.5707539e-09 3.9530519e-08 1.4200056e-08 -3.7018314e-08 -389.59932 0 1720044 -389.59932 -389.59932 1.8393807e-08 2.0684562e-08 8.7033444e-09 2.5793515e-08 -389.59932 0 Loop time of 0.765105 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 = -389.599210631 -389.599323863 -389.599323863 Force two-norm initial, final = 0.153458 4.32158e-11 Force max component initial, final = 0.136821 3.10516e-11 Final line search alpha, max atom move = 1 3.10516e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65862 | 0.65862 | 0.65862 | 0.0 | 86.08 Neigh | 0.015279 | 0.015279 | 0.015279 | 0.0 | 2.00 Comm | 0.021625 | 0.021625 | 0.021625 | 0.0 | 2.83 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.10 Other | | 0.06864 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720044 -389.59463 -389.59463 1.9446139 -16.720983 17.561464 4.9933613 -389.59463 0 1720100 -389.59464 -389.59464 -0.010128325 -0.011010392 -0.023000755 0.0036261716 -389.59464 0 1720200 -389.59464 -389.59464 -0.038777684 -0.066323273 -0.0037734334 -0.046236345 -389.59464 0 1720240 -389.59464 -389.59464 -0.024835709 -0.023232612 -0.037824206 -0.013450309 -389.59464 0 Loop time of 0.219148 on 1 procs for 196 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 = -389.594632417 -389.594637913 -389.594637913 Force two-norm initial, final = 0.0310412 5.61707e-05 Force max component initial, final = 0.021139 4.55284e-05 Final line search alpha, max atom move = 1 4.55284e-05 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19277 | 0.19277 | 0.19277 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059726 | 0.0059726 | 0.0059726 | 0.0 | 2.73 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.11 Other | | 0.02013 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1720240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720240 -389.57203 -389.57203 56.395796 20.118782 37.184425 111.88418 -389.57203 0 1720300 -389.57218 -389.57218 -7.7035488 -9.6419106 -6.199254 -7.2694817 -389.57218 0 1720400 -389.57219 -389.57219 -0.031089416 0.34582953 0.13188783 -0.5709856 -389.57219 0 1720500 -389.57219 -389.57219 -0.00062229407 -0.00022321961 -0.00093926577 -0.00070439684 -389.57219 0 1720600 -389.57219 -389.57219 -2.2695665e-06 -4.9528727e-06 -2.184984e-05 1.9994013e-05 -389.57219 0 1720700 -389.57219 -389.57219 -3.4026284e-08 -4.7811444e-08 -3.307089e-08 -2.1196517e-08 -389.57219 0 1720800 -389.57219 -389.57219 -7.7662718e-09 -2.3421564e-08 2.1151291e-09 -1.9923808e-09 -389.57219 0 1720805 -389.57219 -389.57219 1.4129273e-08 1.7323427e-08 1.1684861e-08 1.3379531e-08 -389.57219 0 Loop time of 0.617804 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572027962 -389.572185584 -389.572185584 Force two-norm initial, final = 0.148415 3.29692e-11 Force max component initial, final = 0.134677 2.08547e-11 Final line search alpha, max atom move = 1 2.08547e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53027 | 0.53027 | 0.53027 | 0.0 | 85.83 Neigh | 0.013968 | 0.013968 | 0.013968 | 0.0 | 2.26 Comm | 0.017272 | 0.017272 | 0.017272 | 0.0 | 2.80 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.10 Other | | 0.05552 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1720805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720805 -389.53638 -389.53638 101.91744 53.532571 49.134531 203.0852 -389.53638 0 1720900 -389.53683 -389.53683 0.86709488 -0.049554812 2.666829 -0.015989522 -389.53683 0 1721000 -389.53683 -389.53683 0.89337074 1.2160498 -0.090738766 1.5548012 -389.53683 0 1721100 -389.53683 -389.53683 0.89913748 1.8303085 1.4891401 -0.62203621 -389.53683 0 1721200 -389.53683 -389.53683 -0.098457687 -0.15077174 -0.035358104 -0.10924322 -389.53683 0 1721300 -389.53683 -389.53683 -0.11301244 -0.092837916 -0.10759093 -0.13860847 -389.53683 0 1721400 -389.53683 -389.53683 -0.00017138408 0.00023847034 -0.00065619371 -9.6428873e-05 -389.53683 0 1721500 -389.53683 -389.53683 -9.469193e-05 9.4107676e-05 0.00034249978 -0.00072068325 -389.53683 0 1721600 -389.53683 -389.53683 3.0181497e-08 1.8860172e-07 -1.6968498e-07 7.1627746e-08 -389.53683 0 1721700 -389.53683 -389.53683 3.1396569e-09 8.0008703e-10 3.552681e-09 5.0662026e-09 -389.53683 0 1721717 -389.53683 -389.53683 -3.3437057e-09 -3.2241361e-09 -1.6468697e-09 -5.1601114e-09 -389.53683 0 Loop time of 0.981083 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.536375419 -389.536832122 -389.536832122 Force two-norm initial, final = 0.265855 8.51031e-12 Force max component initial, final = 0.244476 6.21134e-12 Final line search alpha, max atom move = 1 6.21134e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84638 | 0.84638 | 0.84638 | 0.0 | 86.27 Neigh | 0.018838 | 0.018838 | 0.018838 | 0.0 | 1.92 Comm | 0.027248 | 0.027248 | 0.027248 | 0.0 | 2.78 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.10 Other | | 0.08743 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 1721717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721717 -389.56614 -389.56614 -78.17022 -31.237486 -47.137153 -156.13602 -389.56614 0 1721800 -389.56644 -389.56644 -0.47622248 2.8855717 -3.0633786 -1.2508606 -389.56644 0 1721900 -389.56644 -389.56644 -0.15838816 0.98515095 -0.05158244 -1.408733 -389.56644 0 1722000 -389.56645 -389.56645 0.11010717 0.18888796 -0.36155729 0.50299083 -389.56645 0 1722100 -389.56645 -389.56645 0.044808883 0.11175032 0.038415658 -0.015739335 -389.56645 0 1722200 -389.56645 -389.56645 -0.00042354584 0.007636487 -0.0031781235 -0.005729001 -389.56645 0 1722300 -389.56645 -389.56645 2.9911068e-05 3.8748377e-05 2.6958671e-05 2.4026158e-05 -389.56645 0 1722400 -389.56645 -389.56645 -3.3172813e-08 -6.3163483e-07 -2.3975557e-07 7.7187197e-07 -389.56645 0 1722500 -389.56645 -389.56645 -3.4483954e-09 -4.1498617e-09 -1.0225704e-08 4.0303799e-09 -389.56645 0 1722556 -389.56645 -389.56645 -6.7048894e-10 2.4670893e-09 -5.6794867e-10 -3.9106074e-09 -389.56645 0 Loop time of 0.900613 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.566140552 -389.566445481 -389.566445481 Force two-norm initial, final = 0.205824 7.05054e-12 Force max component initial, final = 0.187985 4.70857e-12 Final line search alpha, max atom move = 1 4.70857e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77329 | 0.77329 | 0.77329 | 0.0 | 85.86 Neigh | 0.02098 | 0.02098 | 0.02098 | 0.0 | 2.33 Comm | 0.025313 | 0.025313 | 0.025313 | 0.0 | 2.81 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.10 Other | | 0.08 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 41 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 : 1722556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722556 -389.52489 -389.52489 133.77668 74.935166 59.379613 267.01527 -389.52489 0 1722600 -389.5255 -389.5255 4.0793937 -2.894043 12.554621 2.5776032 -389.5255 0 1722700 -389.52558 -389.52558 0.027591599 -0.31086589 0.44190823 -0.048267547 -389.52558 0 1722800 -389.52558 -389.52558 0.00041734872 -0.0033081946 0.0032361419 0.0013240989 -389.52558 0 1722900 -389.52558 -389.52558 0.0070797805 0.008601602 0.0041270883 0.0085106513 -389.52558 0 1722993 -389.52558 -389.52558 -3.9636305e-09 -2.2221654e-07 -2.5050323e-08 2.3537598e-07 -389.52558 0 Loop time of 0.474892 on 1 procs for 437 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 = -389.524885317 -389.525583894 -389.525583894 Force two-norm initial, final = 0.347705 1.01046e-09 Force max component initial, final = 0.321446 2.8333e-10 Final line search alpha, max atom move = 1 2.8333e-10 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39805 | 0.39805 | 0.39805 | 0.0 | 83.82 Neigh | 0.021228 | 0.021228 | 0.021228 | 0.0 | 4.47 Comm | 0.013906 | 0.013906 | 0.013906 | 0.0 | 2.93 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.10 Other | | 0.04117 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722993 -389.48097 -389.48097 156.41226 92.276012 58.06619 318.89457 -389.48097 0 1723000 -389.48148 -389.48148 17.581641 9.7136173 3.2229666 39.808338 -389.48148 0 1723100 -389.48193 -389.48193 25.199988 15.110515 30.288233 30.201217 -389.48193 0 1723200 -389.48194 -389.48194 0.50215204 0.37681059 0.60001427 0.52963125 -389.48194 0 1723300 -389.48194 -389.48194 0.093515825 -0.025373732 0.16590456 0.14001664 -389.48194 0 1723400 -389.48194 -389.48194 0.013187739 0.011045186 0.0015940053 0.026924026 -389.48194 0 1723500 -389.48194 -389.48194 -0.0022033767 0.0014302238 0.0036144306 -0.011654785 -389.48194 0 1723600 -389.48194 -389.48194 9.6286367e-05 0.00018043217 0.0016780534 -0.0015696265 -389.48194 0 1723700 -389.48194 -389.48194 -2.8812479e-05 7.7357693e-05 7.1896749e-06 -0.00017098481 -389.48194 0 1723800 -389.48194 -389.48194 -2.4621746e-06 3.8622484e-07 -1.8179922e-06 -5.9547564e-06 -389.48194 0 1723880 -389.48194 -389.48194 9.1554302e-09 2.4660553e-08 -1.0389422e-08 1.319516e-08 -389.48194 0 Loop time of 0.969321 on 1 procs for 887 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 = -389.480973021 -389.481941891 -389.481941891 Force two-norm initial, final = 0.412298 3.63897e-11 Force max component initial, final = 0.383974 2.96995e-11 Final line search alpha, max atom move = 1 2.96995e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81228 | 0.81228 | 0.81228 | 0.0 | 83.80 Neigh | 0.041505 | 0.041505 | 0.041505 | 0.0 | 4.28 Comm | 0.028666 | 0.028666 | 0.028666 | 0.0 | 2.96 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.10 Other | | 0.08575 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 Dangerous builds = 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 : 1723880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723880 -389.43919 -389.43919 165.97658 98.794443 52.484861 346.65043 -389.43919 0 1723900 -389.44003 -389.44003 -57.476767 -55.918749 -108.02843 -8.4831187 -389.44003 0 1724000 -389.44029 -389.44029 -1.3660807 -0.88162725 -1.449547 -1.7670679 -389.44029 0 1724100 -389.4403 -389.4403 -1.3649891 -1.0339981 -1.6426906 -1.4182787 -389.4403 0 1724200 -389.4403 -389.4403 -0.88438523 -0.86104455 -0.95612932 -0.83598183 -389.4403 0 1724300 -389.4403 -389.4403 0.033499836 0.0050361911 0.1170621 -0.021598787 -389.4403 0 1724400 -389.4403 -389.4403 0.0060287546 0.0072239089 -0.012137964 0.023000319 -389.4403 0 1724500 -389.4403 -389.4403 0.0048406225 0.023685139 -0.024804475 0.015641203 -389.4403 0 1724600 -389.4403 -389.4403 0.0002622078 0.00058973265 0.009769281 -0.0095723902 -389.4403 0 1724628 -389.4403 -389.4403 0.0010429132 0.00071935402 0.0014135844 0.00099580115 -389.4403 0 Loop time of 0.798813 on 1 procs for 748 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43918867 -389.440297096 -389.440297096 Force two-norm initial, final = 0.444719 2.29162e-06 Force max component initial, final = 0.417491 1.70321e-06 Final line search alpha, max atom move = 1 1.70321e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67609 | 0.67609 | 0.67609 | 0.0 | 84.64 Neigh | 0.029785 | 0.029785 | 0.029785 | 0.0 | 3.73 Comm | 0.022994 | 0.022994 | 0.022994 | 0.0 | 2.88 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.10 Other | | 0.06901 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724628 -389.40327 -389.40327 162.62052 92.942905 44.592543 350.32612 -389.40327 0 1724700 -389.40429 -389.40429 -6.4845096 10.094044 -3.3189707 -26.228602 -389.40429 0 1724800 -389.40434 -389.40434 -0.46694721 -0.27261863 -0.74308852 -0.38513448 -389.40434 0 1724900 -389.40434 -389.40434 -0.2335713 -0.57565697 0.34585487 -0.4709118 -389.40434 0 1725000 -389.40434 -389.40434 0.01318979 0.0016824282 0.0030631502 0.034823791 -389.40434 0 1725100 -389.40434 -389.40434 0.0082528081 0.0081269786 0.0097993339 0.0068321118 -389.40434 0 1725200 -389.40434 -389.40434 8.7602881e-05 0.0001766855 0.00010937269 -2.3249553e-05 -389.40434 0 1725300 -389.40434 -389.40434 -1.4129215e-06 4.7240063e-06 -1.3731225e-06 -7.5896482e-06 -389.40434 0 1725400 -389.40434 -389.40434 -1.6703974e-07 -1.8071624e-07 -1.6197688e-07 -1.5842609e-07 -389.40434 0 1725438 -389.40434 -389.40434 -5.1506601e-08 -3.8363149e-08 -2.0779782e-08 -9.5376872e-08 -389.40434 0 Loop time of 0.921023 on 1 procs for 810 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 = -389.403269016 -389.404343371 -389.404343371 Force two-norm initial, final = 0.444902 1.26579e-10 Force max component initial, final = 0.422027 1.1488e-10 Final line search alpha, max atom move = 1 1.1488e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78499 | 0.78499 | 0.78499 | 0.0 | 85.23 Neigh | 0.026105 | 0.026105 | 0.026105 | 0.0 | 2.83 Comm | 0.026113 | 0.026113 | 0.026113 | 0.0 | 2.84 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.09 Other | | 0.08278 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 52 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 : 1725438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725438 -389.37556 -389.37556 147.38732 74.620405 36.529502 331.01206 -389.37556 0 1725500 -389.3764 -389.3764 5.5461016 20.568552 8.4537949 -12.384042 -389.3764 0 1725600 -389.37644 -389.37644 -0.59162013 -0.98409243 -1.0643627 0.27359477 -389.37644 0 1725700 -389.37644 -389.37644 -0.46497362 -0.45070073 -0.096476503 -0.84774361 -389.37644 0 1725800 -389.37645 -389.37645 0.14647346 -0.14825973 0.48846751 0.099212598 -389.37645 0 1725900 -389.37645 -389.37645 -0.042650342 -0.14430887 -0.043595356 0.059953197 -389.37645 0 1726000 -389.37645 -389.37645 -0.00041446971 -0.00061007213 -0.00040456668 -0.00022877031 -389.37645 0 1726100 -389.37645 -389.37645 -6.9478387e-06 -4.561244e-05 0.00014868173 -0.00012391281 -389.37645 0 1726200 -389.37645 -389.37645 6.9150959e-06 6.6910057e-06 7.2230214e-06 6.8312606e-06 -389.37645 0 1726300 -389.37645 -389.37645 -2.6018755e-09 -2.4199199e-08 -2.3598643e-08 3.9992216e-08 -389.37645 0 1726400 -389.37645 -389.37645 1.0406461e-09 2.7184868e-08 4.4004019e-09 -2.8463332e-08 -389.37645 0 1726500 -389.37645 -389.37645 -3.468954e-09 -1.8618458e-08 2.7949107e-09 5.4166849e-09 -389.37645 0 1726559 -389.37645 -389.37645 2.1207142e-09 -1.887701e-09 6.7742949e-09 1.4755488e-09 -389.37645 0 Loop time of 1.24505 on 1 procs for 1121 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 = -389.375563575 -389.376445419 -389.376445419 Force two-norm initial, final = 0.414841 1.52775e-11 Force max component initial, final = 0.398865 8.16645e-12 Final line search alpha, max atom move = 1 8.16645e-12 Iterations, force evaluations = 1121 2241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0613 | 1.0613 | 1.0613 | 0.0 | 85.24 Neigh | 0.035782 | 0.035782 | 0.035782 | 0.0 | 2.87 Comm | 0.035659 | 0.035659 | 0.035659 | 0.0 | 2.86 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.09 Other | | 0.1109 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1726559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726559 -389.35716 -389.35716 125.15056 48.986337 31.533315 294.93204 -389.35716 0 1726600 -389.35771 -389.35771 3.8997663 21.310046 7.1298662 -16.740614 -389.35771 0 1726700 -389.35778 -389.35778 0.22999196 0.57994637 -0.37927583 0.48930536 -389.35778 0 1726800 -389.35778 -389.35778 0.82483255 0.25001938 1.0881604 1.1363179 -389.35778 0 1726900 -389.35778 -389.35778 0.17946022 0.066955045 -0.060469434 0.53189506 -389.35778 0 1727000 -389.35778 -389.35778 -0.040905981 -0.068184682 -0.074433045 0.019899783 -389.35778 0 1727100 -389.35778 -389.35778 -0.11799842 -0.14258352 -0.10957399 -0.10183777 -389.35778 0 1727200 -389.35778 -389.35778 -0.15824661 -0.17274493 -0.19454233 -0.10745258 -389.35778 0 1727300 -389.35778 -389.35778 -0.023824607 -0.015573814 -0.012440462 -0.043459545 -389.35778 0 1727400 -389.35778 -389.35778 -8.5379094e-06 6.8332086e-05 -1.7272885e-05 -7.6672929e-05 -389.35778 0 1727500 -389.35778 -389.35778 1.8377271e-08 -1.6466584e-08 8.7016077e-08 -1.541768e-08 -389.35778 0 1727593 -389.35778 -389.35778 3.4651822e-09 2.9135243e-09 3.8929649e-09 3.5890573e-09 -389.35778 0 Loop time of 1.14501 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 = -389.357162097 -389.357779164 -389.357779164 Force two-norm initial, final = 0.36458 8.94967e-12 Force max component initial, final = 0.355477 4.69383e-12 Final line search alpha, max atom move = 1 4.69383e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9786 | 0.9786 | 0.9786 | 0.0 | 85.47 Neigh | 0.032307 | 0.032307 | 0.032307 | 0.0 | 2.82 Comm | 0.032378 | 0.032378 | 0.032378 | 0.0 | 2.83 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.10 Other | | 0.1004 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1727593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727593 -389.34822 -389.34822 98.208359 18.589333 29.476051 246.55969 -389.34822 0 1727600 -389.3484 -389.3484 -7.5452261 -9.1718572 -5.1798192 -8.284002 -389.3484 0 1727700 -389.34859 -389.34859 3.0703451 2.1756875 3.9414895 3.0938583 -389.34859 0 1727800 -389.34859 -389.34859 0.41494521 0.45474997 0.42794919 0.36213648 -389.34859 0 1727900 -389.34859 -389.34859 0.43845792 0.24695071 0.48629424 0.58212881 -389.34859 0 1728000 -389.34859 -389.34859 0.0064355713 0.21075716 0.055769553 -0.24722 -389.34859 0 1728100 -389.34859 -389.34859 0.0008788385 -0.012192766 -0.0085696971 0.023398978 -389.34859 0 1728200 -389.34859 -389.34859 5.0888166e-05 0.00030877116 -2.2143559e-05 -0.0001339631 -389.34859 0 1728300 -389.34859 -389.34859 3.1292074e-06 2.9800382e-06 3.3266538e-06 3.0809302e-06 -389.34859 0 1728400 -389.34859 -389.34859 -5.6994579e-08 -6.8650901e-08 -1.0489976e-07 2.5669236e-09 -389.34859 0 1728500 -389.34859 -389.34859 -1.2297999e-08 -5.9407777e-09 4.1646489e-09 -3.5117869e-08 -389.34859 0 1728566 -389.34859 -389.34859 -1.2475735e-08 -8.794099e-09 -5.8608774e-09 -2.2772227e-08 -389.34859 0 Loop time of 1.03321 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348221564 -389.348589005 -389.348589005 Force two-norm initial, final = 0.301509 3.19408e-11 Force max component initial, final = 0.297237 2.7449e-11 Final line search alpha, max atom move = 1 2.7449e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89589 | 0.89589 | 0.89589 | 0.0 | 86.71 Neigh | 0.015565 | 0.015565 | 0.015565 | 0.0 | 1.51 Comm | 0.029047 | 0.029047 | 0.029047 | 0.0 | 2.81 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.10 Other | | 0.09148 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1728566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728566 -389.3482 -389.3482 68.646074 -13.638326 28.897002 190.67955 -389.3482 0 1728600 -389.34837 -389.34837 -19.620655 12.22441 -45.761764 -25.324611 -389.34837 0 1728700 -389.3484 -389.3484 1.1390243 0.5865199 0.67096547 2.1595875 -389.3484 0 1728800 -389.3484 -389.3484 0.30346108 0.33225503 0.047623764 0.53050444 -389.3484 0 1728900 -389.3484 -389.3484 0.31486736 0.66956954 0.18870554 0.086327015 -389.3484 0 1729000 -389.3484 -389.3484 0.0016258796 -0.027204428 -0.027243627 0.059325694 -389.3484 0 1729100 -389.3484 -389.3484 0.0056691062 0.0073636819 0.0044670374 0.0051765994 -389.3484 0 1729200 -389.3484 -389.3484 -6.6238391e-08 -8.796696e-06 6.3069167e-06 2.2910641e-06 -389.3484 0 1729300 -389.3484 -389.3484 9.428859e-09 -1.7499931e-07 2.2073301e-07 -1.744712e-08 -389.3484 0 1729354 -389.3484 -389.3484 -1.1568484e-08 4.2974461e-08 -3.6825488e-08 -4.0854424e-08 -389.3484 0 Loop time of 0.839629 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348203901 -389.348402269 -389.348402269 Force two-norm initial, final = 0.234531 8.56802e-11 Force max component initial, final = 0.22991 5.18257e-11 Final line search alpha, max atom move = 1 5.18257e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7186 | 0.7186 | 0.7186 | 0.0 | 85.59 Neigh | 0.023119 | 0.023119 | 0.023119 | 0.0 | 2.75 Comm | 0.023798 | 0.023798 | 0.023798 | 0.0 | 2.83 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.10 Other | | 0.07307 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 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 = 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 : 1729354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729354 -389.35604 -389.35604 38.823258 -44.159698 28.212501 132.41697 -389.35604 0 1729400 -389.35616 -389.35616 -1.9045414 -2.2849769 -1.3769023 -2.051745 -389.35616 0 1729500 -389.35617 -389.35617 0.56146041 0.85022406 0.24793123 0.58622593 -389.35617 0 1729600 -389.35617 -389.35617 1.6668241 -0.62945906 2.4259135 3.204018 -389.35617 0 1729700 -389.35617 -389.35617 0.68368182 0.91024491 1.0520844 0.088716184 -389.35617 0 1729800 -389.35617 -389.35617 0.22332182 -0.090615471 0.27671466 0.48386625 -389.35617 0 1729900 -389.35617 -389.35617 0.16169699 -0.0011162191 0.3330755 0.1531317 -389.35617 0 1730000 -389.35617 -389.35617 0.095089395 0.11312965 0.15799212 0.014146414 -389.35617 0 1730100 -389.35617 -389.35617 -0.0075338556 0.010917579 -0.038025417 0.0045062707 -389.35617 0 1730200 -389.35617 -389.35617 -0.01386533 -0.0048193656 -0.020373924 -0.0164027 -389.35617 0 1730300 -389.35617 -389.35617 -3.1118193e-05 -0.00043041175 -3.1170529e-05 0.0003682277 -389.35617 0 1730355 -389.35617 -389.35617 2.0156119e-05 1.7920131e-05 2.2691111e-05 1.9857115e-05 -389.35617 0 Loop time of 1.09963 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356038305 -389.356168237 -389.356168237 Force two-norm initial, final = 0.174928 4.5645e-08 Force max component initial, final = 0.159678 2.73641e-08 Final line search alpha, max atom move = 1 2.73641e-08 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95195 | 0.95195 | 0.95195 | 0.0 | 86.57 Neigh | 0.01762 | 0.01762 | 0.01762 | 0.0 | 1.60 Comm | 0.030185 | 0.030185 | 0.030185 | 0.0 | 2.74 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.10 Other | | 0.09863 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 1730355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730355 -389.37012 -389.37012 12.071728 -68.193437 27.423657 76.984962 -389.37012 0 1730400 -389.37026 -389.37026 3.5660526 4.3674123 2.4257111 3.9050346 -389.37026 0 1730500 -389.37026 -389.37026 -0.032641025 -0.074928281 -0.048653548 0.025658755 -389.37026 0 1730600 -389.37026 -389.37026 -0.00038224405 -0.0057447002 0.0055147666 -0.00091679855 -389.37026 0 1730700 -389.37026 -389.37026 -3.088922e-05 -0.0001370297 4.5321254e-05 -9.5921622e-07 -389.37026 0 1730800 -389.37026 -389.37026 3.3277317e-08 -4.6622772e-08 1.5716084e-07 -1.0706122e-08 -389.37026 0 1730843 -389.37026 -389.37026 3.2881256e-08 3.8696524e-08 1.3700768e-08 4.6246475e-08 -389.37026 0 Loop time of 0.493016 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370122966 -389.370258044 -389.370258044 Force two-norm initial, final = 0.135066 8.52647e-11 Force max component initial, final = 0.0928396 5.57657e-11 Final line search alpha, max atom move = 1 5.57657e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42879 | 0.42879 | 0.42879 | 0.0 | 86.97 Neigh | 0.0066376 | 0.0066376 | 0.0066376 | 0.0 | 1.35 Comm | 0.01356 | 0.01356 | 0.01356 | 0.0 | 2.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.10 Other | | 0.04347 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1730843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730843 -389.38821 -389.38821 -9.4966056 -83.456261 26.585108 28.381336 -389.38821 0 1730900 -389.38837 -389.38837 -0.14408542 -0.42748564 -0.017782984 0.013012371 -389.38837 0 1731000 -389.38837 -389.38837 -0.058523882 -0.085640285 -0.048767841 -0.04116352 -389.38837 0 1731100 -389.38837 -389.38837 -0.025326969 -0.032100814 -0.025260148 -0.018619945 -389.38837 0 1731200 -389.38837 -389.38837 0.00060074788 -0.0036753173 0.043934027 -0.038456466 -389.38837 0 1731207 -389.38837 -389.38837 -1.9561687e-05 0.0012920271 -0.0006818676 -0.0006688446 -389.38837 0 Loop time of 0.402362 on 1 procs for 364 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 = -389.38820882 -389.388370553 -389.388370553 Force two-norm initial, final = 0.120508 8.93443e-06 Force max component initial, final = 0.100645 2.20553e-06 Final line search alpha, max atom move = 1 2.20553e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34745 | 0.34745 | 0.34745 | 0.0 | 86.35 Neigh | 0.0073357 | 0.0073357 | 0.0073357 | 0.0 | 1.82 Comm | 0.011095 | 0.011095 | 0.011095 | 0.0 | 2.76 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.09 Other | | 0.03605 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1731207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731207 -389.40734 -389.40734 -24.582697 -89.741262 26.259008 -10.265837 -389.40734 0 1731300 -389.4075 -389.4075 0.26413896 0.13743213 -0.26954754 0.92453229 -389.4075 0 1731400 -389.4075 -389.4075 0.011038855 0.073507569 0.083076818 -0.12346782 -389.4075 0 1731500 -389.4075 -389.4075 0.0052406733 0.0029713353 -0.0060594439 0.018810129 -389.4075 0 1731600 -389.4075 -389.4075 0.00037763973 0.0015251627 -4.051441e-05 -0.00035172914 -389.4075 0 1731700 -389.4075 -389.4075 -4.8541989e-07 4.901534e-07 2.1008922e-06 -4.0473053e-06 -389.4075 0 1731800 -389.4075 -389.4075 1.0832166e-08 -5.8801351e-09 2.3472165e-08 1.4904469e-08 -389.4075 0 1731808 -389.4075 -389.4075 2.4681839e-08 3.0980644e-08 2.1827647e-08 2.1237227e-08 -389.4075 0 Loop time of 0.623097 on 1 procs for 601 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 = -389.407335859 -389.407500619 -389.407500619 Force two-norm initial, final = 0.122275 5.6896e-11 Force max component initial, final = 0.108222 3.73638e-11 Final line search alpha, max atom move = 1 3.73638e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54875 | 0.54875 | 0.54875 | 0.0 | 88.07 Neigh | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.12 Comm | 0.016846 | 0.016846 | 0.016846 | 0.0 | 2.70 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.10 Other | | 0.05599 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1731808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731808 -389.42393 -389.42393 -29.247777 -83.630822 28.431532 -32.544041 -389.42393 0 1731900 -389.42405 -389.42405 -0.87097766 0.69073584 -1.1426623 -2.1610066 -389.42405 0 1732000 -389.42405 -389.42405 -0.67158457 -0.62459452 -0.21630828 -1.1738509 -389.42405 0 1732100 -389.42405 -389.42405 -0.62678096 -0.70784148 -0.97646673 -0.19603468 -389.42405 0 1732200 -389.42405 -389.42405 -0.01926046 -0.036478464 -0.038700463 0.017397547 -389.42405 0 1732300 -389.42405 -389.42405 0.00046434947 0.00059923817 0.00028476309 0.00050904717 -389.42405 0 1732400 -389.42405 -389.42405 9.3289232e-08 3.3596794e-07 1.2294165e-07 -1.790419e-07 -389.42405 0 1732500 -389.42405 -389.42405 7.6715749e-09 9.5157765e-09 6.6139597e-09 6.8849885e-09 -389.42405 0 1732518 -389.42405 -389.42405 -1.7247775e-08 -2.0354219e-08 -1.4353625e-08 -1.7035481e-08 -389.42405 0 Loop time of 0.760458 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423929154 -389.424050668 -389.424050668 Force two-norm initial, final = 0.11948 3.68569e-11 Force max component initial, final = 0.100848 2.45462e-11 Final line search alpha, max atom move = 1 2.45462e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66844 | 0.66844 | 0.66844 | 0.0 | 87.90 Neigh | 0.002172 | 0.002172 | 0.002172 | 0.0 | 0.29 Comm | 0.020499 | 0.020499 | 0.020499 | 0.0 | 2.70 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.10 Other | | 0.0684 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732518 -389.43406 -389.43406 -21.871701 -65.342088 34.822653 -35.095669 -389.43406 0 1732600 -389.43411 -389.43411 1.2922354 1.0327308 2.3697761 0.47419945 -389.43411 0 1732700 -389.43411 -389.43411 0.4707164 0.20076783 0.64491849 0.56646287 -389.43411 0 1732800 -389.43411 -389.43411 0.52756434 0.41585463 0.028456542 1.1383818 -389.43411 0 1732900 -389.43411 -389.43411 0.016399691 0.2943654 -0.32162907 0.076462749 -389.43411 0 1733000 -389.43411 -389.43411 0.0013295397 0.001556836 0.00120446 0.0012273231 -389.43411 0 1733100 -389.43411 -389.43411 1.1140583e-05 -7.9922261e-05 -4.7618852e-06 0.00011810589 -389.43411 0 1733200 -389.43411 -389.43411 4.0259472e-08 3.6792873e-08 9.7253772e-08 -1.3268228e-08 -389.43411 0 1733300 -389.43411 -389.43411 3.8626597e-10 3.2603503e-08 -1.5009792e-08 -1.6434914e-08 -389.43411 0 1733366 -389.43411 -389.43411 -1.5214117e-09 7.2917603e-09 1.6127015e-09 -1.3468697e-08 -389.43411 0 Loop time of 0.899592 on 1 procs for 848 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 = -389.434060948 -389.434109848 -389.434109848 Force two-norm initial, final = 0.101093 1.91686e-11 Force max component initial, final = 0.0787905 1.62407e-11 Final line search alpha, max atom move = 1 1.62407e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79051 | 0.79051 | 0.79051 | 0.0 | 87.87 Neigh | 0.0019951 | 0.0019951 | 0.0019951 | 0.0 | 0.22 Comm | 0.024412 | 0.024412 | 0.024412 | 0.0 | 2.71 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.10 Other | | 0.08161 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733366 -389.43385 -389.43385 -4.0175353 -39.759499 45.699682 -17.992788 -389.43385 0 1733400 -389.43386 -389.43386 -0.6304005 -0.54934553 -1.8388889 0.49703289 -389.43386 0 1733500 -389.43386 -389.43386 -0.013726554 -0.013622459 -0.014537959 -0.013019243 -389.43386 0 1733531 -389.43386 -389.43386 0.018344424 0.021341747 0.027682732 0.006008794 -389.43386 0 Loop time of 0.177483 on 1 procs for 165 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 = -389.433853783 -389.433859215 -389.433859215 Force two-norm initial, final = 0.0762457 4.54892e-05 Force max component initial, final = 0.0551033 3.33762e-05 Final line search alpha, max atom move = 1 3.33762e-05 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15574 | 0.15574 | 0.15574 | 0.0 | 87.75 Neigh | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.43 Comm | 0.004725 | 0.004725 | 0.004725 | 0.0 | 2.66 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.10 Other | | 0.01603 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1733531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733531 -389.42 -389.42 21.974286 -13.047175 61.00906 17.960975 -389.42 0 1733600 -389.42008 -389.42008 0.68053586 2.2061767 -1.5696052 1.4050361 -389.42008 0 1733700 -389.42008 -389.42008 0.16088472 0.65948756 -0.41772974 0.24089632 -389.42008 0 1733800 -389.42008 -389.42008 0.011558629 0.057877857 0.18498714 -0.20818912 -389.42008 0 1733900 -389.42008 -389.42008 0.0017867987 0.0023234478 0.0065121287 -0.0034751803 -389.42008 0 1734000 -389.42008 -389.42008 -0.00015651848 0.0011956862 -0.00070626559 -0.00095897599 -389.42008 0 1734100 -389.42008 -389.42008 -8.6607385e-07 -6.1649027e-05 -2.881817e-06 6.1932622e-05 -389.42008 0 1734128 -389.42008 -389.42008 -5.465589e-07 8.4414535e-06 -2.2322378e-05 1.2241247e-05 -389.42008 0 Loop time of 0.649328 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 = -389.420001488 -389.420079648 -389.420079648 Force two-norm initial, final = 0.0841981 3.37845e-08 Force max component initial, final = 0.0735624 2.69142e-08 Final line search alpha, max atom move = 1 2.69142e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56968 | 0.56968 | 0.56968 | 0.0 | 87.73 Neigh | 0.0023122 | 0.0023122 | 0.0023122 | 0.0 | 0.36 Comm | 0.01751 | 0.01751 | 0.01751 | 0.0 | 2.70 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.10 Other | | 0.05902 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734128 -389.39032 -389.39032 52.927273 7.5637831 80.051102 71.166933 -389.39032 0 1734200 -389.39069 -389.39069 -1.4637016 -1.1387672 -1.5888481 -1.6634896 -389.39069 0 1734300 -389.39069 -389.39069 0.070180817 -0.075389211 0.35932369 -0.073392027 -389.39069 0 1734400 -389.39069 -389.39069 0.00054966028 0.0006171813 0.0011238316 -9.2032102e-05 -389.39069 0 1734468 -389.39069 -389.39069 0.0003661713 0.00035359322 0.00040663561 0.00033828507 -389.39069 0 Loop time of 0.369883 on 1 procs for 340 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 = -389.390321145 -389.390694888 -389.390694888 Force two-norm initial, final = 0.144853 8.09674e-07 Force max component initial, final = 0.0965262 4.90321e-07 Final line search alpha, max atom move = 1 4.90321e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31492 | 0.31492 | 0.31492 | 0.0 | 85.14 Neigh | 0.012247 | 0.012247 | 0.012247 | 0.0 | 3.31 Comm | 0.010413 | 0.010413 | 0.010413 | 0.0 | 2.82 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.09 Other | | 0.03188 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1734468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734468 -389.34427 -389.34427 88.051188 20.479442 102.05317 141.62095 -389.34427 0 1734500 -389.34526 -389.34526 -18.886001 -20.700668 -15.390981 -20.566354 -389.34526 0 1734600 -389.34529 -389.34529 0.15562049 0.17645195 0.06700552 0.22340399 -389.34529 0 1734700 -389.34529 -389.34529 -0.0033400566 -0.049590232 0.04629189 -0.0067218285 -389.34529 0 1734800 -389.34529 -389.34529 -0.00031300324 -0.000519012 0.00020210025 -0.00062209795 -389.34529 0 1734900 -389.34529 -389.34529 1.3050825e-06 5.1169196e-06 1.8297208e-06 -3.031393e-06 -389.34529 0 1735000 -389.34529 -389.34529 1.4090614e-07 1.9608547e-07 1.1783101e-07 1.0880194e-07 -389.34529 0 1735002 -389.34529 -389.34529 1.0809094e-08 9.1627583e-09 1.1447149e-08 1.1817375e-08 -389.34529 0 Loop time of 0.593378 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 = -389.344273856 -389.34529088 -389.34529088 Force two-norm initial, final = 0.235296 2.92658e-11 Force max component initial, final = 0.170784 1.42511e-11 Final line search alpha, max atom move = 1 1.42511e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5012 | 0.5012 | 0.5012 | 0.0 | 84.46 Neigh | 0.022239 | 0.022239 | 0.022239 | 0.0 | 3.75 Comm | 0.017125 | 0.017125 | 0.017125 | 0.0 | 2.89 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.10 Other | | 0.05214 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735002 -389.2835 -389.2835 133.59059 43.540631 125.94739 231.28374 -389.2835 0 1735100 -389.28567 -389.28567 -0.8383995 0.091261751 -0.75549233 -1.8509679 -389.28567 0 1735200 -389.28567 -389.28567 -0.85307312 -0.67995461 -0.31375997 -1.5655048 -389.28567 0 1735300 -389.28567 -389.28567 -0.83137904 -0.73417644 -1.173766 -0.58619467 -389.28567 0 1735400 -389.28567 -389.28567 0.022305416 0.0546225 0.014944129 -0.0026503803 -389.28567 0 1735500 -389.28567 -389.28567 -0.036510386 -0.046796543 0.0056409497 -0.068375566 -389.28567 0 1735600 -389.28567 -389.28567 -0.010623431 -0.011265664 -0.0066856698 -0.013918959 -389.28567 0 1735693 -389.28567 -389.28567 0.00042714208 0.0011292724 -0.0029050714 0.0030572253 -389.28567 0 Loop time of 0.781492 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283500637 -389.28567363 -389.28567363 Force two-norm initial, final = 0.351708 6.01677e-06 Force max component initial, final = 0.278959 3.68743e-06 Final line search alpha, max atom move = 1 3.68743e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67558 | 0.67558 | 0.67558 | 0.0 | 86.45 Neigh | 0.013428 | 0.013428 | 0.013428 | 0.0 | 1.72 Comm | 0.021608 | 0.021608 | 0.021608 | 0.0 | 2.77 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.10 Other | | 0.06999 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1735693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735693 -389.21242 -389.21242 190.20449 86.201462 149.43737 334.97463 -389.21242 0 1735700 -389.2151 -389.2151 -17.469438 32.59855 -21.021679 -63.985185 -389.2151 0 1735800 -389.21637 -389.21637 -15.569824 -32.698228 -1.4648281 -12.546416 -389.21637 0 1735900 -389.2164 -389.2164 -0.43822592 -0.84279896 -0.93064624 0.45876743 -389.2164 0 1736000 -389.21641 -389.21641 -0.20292402 -0.26973923 -0.12690487 -0.21212796 -389.21641 0 1736100 -389.21641 -389.21641 -0.02380978 -0.019802592 -0.012510307 -0.03911644 -389.21641 0 1736200 -389.21641 -389.21641 -0.001586575 -0.0018945531 -0.0015337504 -0.0013314214 -389.21641 0 1736300 -389.21641 -389.21641 -3.1951156e-07 0.00024806505 -0.00042291579 0.0001738922 -389.21641 0 1736400 -389.21641 -389.21641 5.6811043e-07 5.7711543e-07 5.902513e-07 5.3696456e-07 -389.21641 0 1736500 -389.21641 -389.21641 -1.3201239e-08 -1.6931009e-07 -4.267107e-08 1.7237745e-07 -389.21641 0 1736598 -389.21641 -389.21641 1.2766164e-08 1.613951e-08 2.3712037e-08 -1.553054e-09 -389.21641 0 Loop time of 1.04504 on 1 procs for 905 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 = -389.212424486 -389.216405306 -389.216405306 Force two-norm initial, final = 0.489131 3.80277e-11 Force max component initial, final = 0.404136 2.86145e-11 Final line search alpha, max atom move = 1 2.86145e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87588 | 0.87588 | 0.87588 | 0.0 | 83.81 Neigh | 0.046292 | 0.046292 | 0.046292 | 0.0 | 4.43 Comm | 0.03028 | 0.03028 | 0.03028 | 0.0 | 2.90 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.10 Other | | 0.09135 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736598 -389.13846 -389.13846 251.97927 144.48107 169.02286 442.43387 -389.13846 0 1736600 -389.13867 -389.13867 -13.640159 67.186705 50.340889 -158.44807 -389.13867 0 1736700 -389.14481 -389.14481 54.597753 49.32543 75.566028 38.901802 -389.14481 0 1736800 -389.14487 -389.14487 -1.9067394 -0.97328879 -2.0939898 -2.6529396 -389.14487 0 1736900 -389.14487 -389.14487 -2.4110885 -0.96042802 -2.5465733 -3.726264 -389.14487 0 1737000 -389.14487 -389.14487 -0.49517626 -0.35506025 -1.1253088 -0.0051597124 -389.14487 0 1737100 -389.14488 -389.14488 -0.0020508149 0.025788819 -0.067622254 0.035680991 -389.14488 0 1737200 -389.14488 -389.14488 0.0017983337 0.0076215303 -0.0055197689 0.0032932395 -389.14488 0 1737300 -389.14488 -389.14488 3.4816592e-05 3.1138079e-05 4.0363299e-05 3.2948396e-05 -389.14488 0 1737400 -389.14488 -389.14488 -1.4454197e-09 -1.1058872e-07 1.2629371e-07 -2.0041243e-08 -389.14488 0 1737500 -389.14488 -389.14488 1.1480564e-08 1.1773653e-08 1.3429836e-08 9.2382018e-09 -389.14488 0 1737529 -389.14488 -389.14488 -1.9877525e-09 -2.8965031e-09 -8.7380238e-10 -2.192952e-09 -389.14488 0 Loop time of 1.03645 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 = -389.138459426 -389.144875005 -389.144875005 Force two-norm initial, final = 0.635061 4.74375e-12 Force max component initial, final = 0.534005 3.49868e-12 Final line search alpha, max atom move = 1 3.49868e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87128 | 0.87128 | 0.87128 | 0.0 | 84.06 Neigh | 0.045973 | 0.045973 | 0.045973 | 0.0 | 4.44 Comm | 0.029794 | 0.029794 | 0.029794 | 0.0 | 2.87 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.09 Other | | 0.08827 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737529 -389.07129 -389.07129 311.0696 212.53669 180.54781 540.1243 -389.07129 0 1737600 -389.08011 -389.08011 -12.655506 -38.290833 9.1036465 -8.7793319 -389.08011 0 1737700 -389.08038 -389.08038 0.13312434 0.37439546 0.53807396 -0.5130964 -389.08038 0 1737800 -389.08038 -389.08038 0.31233346 0.10715895 0.73896263 0.090878787 -389.08038 0 1737900 -389.08038 -389.08038 -0.025846075 2.0719421 -1.9266539 -0.22282636 -389.08038 0 1738000 -389.08038 -389.08038 0.014329089 -0.19702052 0.24673759 -0.0067298037 -389.08038 0 1738100 -389.08038 -389.08038 -0.00041340543 -0.00066718357 0.00026034494 -0.00083337766 -389.08038 0 1738200 -389.08038 -389.08038 0.0003115814 0.00034584395 0.00024624415 0.00034265611 -389.08038 0 1738300 -389.08038 -389.08038 -6.3891947e-08 -1.947479e-06 2.1970254e-06 -4.4122226e-07 -389.08038 0 1738400 -389.08038 -389.08038 -1.7193999e-08 -1.8141262e-08 -2.4439417e-08 -9.0013183e-09 -389.08038 0 1738427 -389.08038 -389.08038 3.3833274e-10 4.830622e-10 -2.0163116e-10 7.3356717e-10 -389.08038 0 Loop time of 1.02762 on 1 procs for 898 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 = -389.071286097 -389.080382924 -389.080382924 Force two-norm initial, final = 0.771962 3.67252e-12 Force max component initial, final = 0.6523 8.85926e-13 Final line search alpha, max atom move = 1 8.85926e-13 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86211 | 0.86211 | 0.86211 | 0.0 | 83.89 Neigh | 0.045023 | 0.045023 | 0.045023 | 0.0 | 4.38 Comm | 0.030239 | 0.030239 | 0.030239 | 0.0 | 2.94 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.04 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.09 Other | | 0.08887 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 93 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 : 1738427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738427 -389.02072 -389.02072 357.10722 280.37755 180.0502 610.89391 -389.02072 0 1738500 -389.03122 -389.03122 -3.8147934 0.10163137 -7.9115418 -3.6344698 -389.03122 0 1738600 -389.0318 -389.0318 -3.4727815 -8.2650354 3.7214037 -5.8747127 -389.0318 0 1738700 -389.03181 -389.03181 0.024255749 -0.67459232 -0.30824409 1.0556037 -389.03181 0 1738800 -389.03182 -389.03182 -0.0086835138 0.014693383 -0.13562879 0.094884863 -389.03182 0 1738900 -389.03182 -389.03182 -0.10835322 -0.028138894 0.068498044 -0.3654188 -389.03182 0 1739000 -389.03182 -389.03182 -0.058147168 0.038949123 -0.24425167 0.030861049 -389.03182 0 1739100 -389.03182 -389.03182 -0.0040436695 0.0016619291 -0.010714579 -0.0030783591 -389.03182 0 1739192 -389.03182 -389.03182 0.00091532193 0.00090360814 0.00093569131 0.00090666633 -389.03182 0 Loop time of 0.84818 on 1 procs for 765 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 = -389.02071932 -389.031815326 -389.031815326 Force two-norm initial, final = 0.876564 2.055e-06 Force max component initial, final = 0.738334 1.13188e-06 Final line search alpha, max atom move = 1 1.13188e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70064 | 0.70064 | 0.70064 | 0.0 | 82.61 Neigh | 0.049748 | 0.049748 | 0.049748 | 0.0 | 5.87 Comm | 0.025083 | 0.025083 | 0.025083 | 0.0 | 2.96 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.09 Other | | 0.07177 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 101 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739192 -388.99305 -388.99305 378.64261 333.12648 165.65911 637.14223 -388.99305 0 1739200 -388.99946 -388.99946 475.3787 361.30702 627.13555 437.69353 -388.99946 0 1739300 -389.00418 -389.00418 7.1667902 2.5557881 6.3559451 12.588637 -389.00418 0 1739400 -389.00428 -389.00428 2.0756547 3.577919 1.3613448 1.2877004 -389.00428 0 1739500 -389.00428 -389.00428 0.77907648 1.7020663 -0.21669297 0.85185611 -389.00428 0 1739600 -389.00428 -389.00428 0.0082079908 0.02100631 0.013337672 -0.009720009 -389.00428 0 1739700 -389.00428 -389.00428 0.0040942055 0.0074333405 0.0080674659 -0.0032181898 -389.00428 0 1739800 -389.00428 -389.00428 0.00047277172 0.0021463759 3.3234201e-05 -0.00076129498 -389.00428 0 1739900 -389.00428 -389.00428 5.3657565e-06 0.00030725386 0.00023770711 -0.00052886371 -389.00428 0 1740000 -389.00428 -389.00428 -4.3700918e-08 -5.3643623e-08 -2.7729409e-08 -4.9729721e-08 -389.00428 0 1740100 -389.00428 -389.00428 8.5152679e-09 3.2516414e-08 5.5121637e-09 -1.2482774e-08 -389.00428 0 1740105 -389.00428 -389.00428 -1.3788898e-08 -1.4757214e-08 -1.4855452e-08 -1.1754027e-08 -389.00428 0 Loop time of 1.01297 on 1 procs for 913 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 = -388.993046415 -389.004282337 -389.004282337 Force two-norm initial, final = 0.923258 3.09156e-11 Force max component initial, final = 0.770755 1.79892e-11 Final line search alpha, max atom move = 1 1.79892e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85123 | 0.85123 | 0.85123 | 0.0 | 84.03 Neigh | 0.04339 | 0.04339 | 0.04339 | 0.0 | 4.28 Comm | 0.029251 | 0.029251 | 0.029251 | 0.0 | 2.89 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.10 Other | | 0.08793 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1740105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740105 -388.98771 -388.98771 368.52203 356.14856 139.54186 609.87567 -388.98771 0 1740200 -388.99682 -388.99682 -68.656814 -87.763867 -110.09908 -8.1074924 -388.99682 0 1740300 -388.99695 -388.99695 3.2354328 2.2458452 11.061131 -3.6006773 -388.99695 0 1740400 -388.99696 -388.99696 0.60013269 1.0328774 0.044700727 0.72281989 -388.99696 0 1740500 -388.99696 -388.99696 -0.08946453 -0.16667312 0.020512457 -0.12223293 -388.99696 0 1740600 -388.99696 -388.99696 -0.046701618 -0.007493402 -0.11174466 -0.020866791 -388.99696 0 1740700 -388.99696 -388.99696 -0.055645595 -0.020626634 -0.036159555 -0.1101506 -388.99696 0 1740800 -388.99696 -388.99696 -0.03300622 -0.076014527 -0.030273805 0.0072696724 -388.99696 0 1740900 -388.99696 -388.99696 -0.00061921146 -0.0029259182 0.014623137 -0.013554853 -388.99696 0 1741000 -388.99696 -388.99696 -0.00041138643 -0.00078746665 -9.532252e-05 -0.00035137012 -388.99696 0 1741100 -388.99696 -388.99696 1.870396e-06 1.7432393e-05 1.4966386e-05 -2.6787591e-05 -388.99696 0 1741200 -388.99696 -388.99696 3.8035384e-07 4.948041e-07 2.9818127e-07 3.4807615e-07 -388.99696 0 1741298 -388.99696 -388.99696 -1.1977631e-09 -9.5365e-10 -4.4641051e-10 -2.1932287e-09 -388.99696 0 Loop time of 1.35 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 = -388.987708768 -388.996957131 -388.996957131 Force two-norm initial, final = 0.896151 4.12439e-12 Force max component initial, final = 0.738464 2.6557e-12 Final line search alpha, max atom move = 1 2.6557e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1363 | 1.1363 | 1.1363 | 0.0 | 84.17 Neigh | 0.055157 | 0.055157 | 0.055157 | 0.0 | 4.09 Comm | 0.038913 | 0.038913 | 0.038913 | 0.0 | 2.88 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.02 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.10 Other | | 0.118 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 109 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 : 1741298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741298 -388.99805 -388.99805 329.35841 344.24003 107.35802 536.47719 -388.99805 0 1741300 -388.99828 -388.99828 -21.112902 -17.700093 34.916022 -80.554636 -388.99828 0 1741400 -389.00414 -389.00414 6.8925453 -2.953069 7.5733537 16.057351 -389.00414 0 1741500 -389.00432 -389.00432 1.9453307 -0.41519723 3.5641718 2.6870174 -389.00432 0 1741600 -389.00432 -389.00432 0.68951432 0.77888008 0.69315409 0.5965088 -389.00432 0 1741700 -389.00433 -389.00433 -0.59666961 -0.21160085 -1.3830919 -0.19531608 -389.00433 0 1741800 -389.00433 -389.00433 -0.18932639 -0.049290884 -0.25460663 -0.26408166 -389.00433 0 1741900 -389.00433 -389.00433 -0.10024332 -0.24426232 0.011444973 -0.067912613 -389.00433 0 1742000 -389.00433 -389.00433 -0.060332337 -0.059661879 -0.069808944 -0.051526187 -389.00433 0 1742100 -389.00433 -389.00433 -1.0128216e-05 -0.00017911082 -7.3930622e-05 0.0002226568 -389.00433 0 1742200 -389.00433 -389.00433 -1.3827454e-07 1.970841e-06 8.5670323e-07 -3.2423678e-06 -389.00433 0 1742206 -389.00433 -389.00433 -1.3110482e-07 2.4407511e-06 5.6984817e-07 -3.4039137e-06 -389.00433 0 Loop time of 1.03393 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998047298 -389.004326472 -389.004326472 Force two-norm initial, final = 0.801518 1.11672e-08 Force max component initial, final = 0.650143 4.12519e-09 Final line search alpha, max atom move = 1 4.12519e-09 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85471 | 0.85471 | 0.85471 | 0.0 | 82.67 Neigh | 0.05684 | 0.05684 | 0.05684 | 0.0 | 5.50 Comm | 0.03065 | 0.03065 | 0.03065 | 0.0 | 2.96 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.10 Other | | 0.0905 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742206 -389.01576 -389.01576 270.95398 303.27412 74.933869 434.65394 -389.01576 0 1742300 -389.01912 -389.01912 13.850256 -12.5377 23.821143 30.267326 -389.01912 0 1742400 -389.01938 -389.01938 -0.070190105 -0.10600965 -0.10688459 0.0023239246 -389.01938 0 1742500 -389.01938 -389.01938 -0.11770848 -0.77590563 -0.095419974 0.51820016 -389.01938 0 1742600 -389.01938 -389.01938 -0.22694074 -0.19437418 -0.17692321 -0.30952483 -389.01938 0 1742700 -389.01938 -389.01938 0.13019647 0.13656355 0.12661024 0.12741562 -389.01938 0 1742800 -389.01938 -389.01938 0.0033759248 0.0025331099 0.0037776895 0.0038169751 -389.01938 0 1742900 -389.01938 -389.01938 5.6940156e-05 2.8620013e-05 7.8180471e-05 6.4019983e-05 -389.01938 0 1743000 -389.01938 -389.01938 -3.7492219e-07 -5.7398956e-07 -2.7976569e-07 -2.7101132e-07 -389.01938 0 1743070 -389.01938 -389.01938 -5.5405057e-09 -3.0664571e-08 8.6510381e-09 5.3920158e-09 -389.01938 0 Loop time of 0.981387 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 = -389.015761212 -389.019381052 -389.019381052 Force two-norm initial, final = 0.661872 4.27989e-11 Force max component initial, final = 0.527109 3.71982e-11 Final line search alpha, max atom move = 1 3.71982e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80082 | 0.80082 | 0.80082 | 0.0 | 81.60 Neigh | 0.066543 | 0.066543 | 0.066543 | 0.0 | 6.78 Comm | 0.029618 | 0.029618 | 0.029618 | 0.0 | 3.02 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.10 Other | | 0.08324 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743070 -389.0341 -389.0341 201.5543 241.06693 44.969856 318.62613 -389.0341 0 1743100 -389.03565 -389.03565 -5.7859475 -1.6742172 -2.8305268 -12.853098 -389.03565 0 1743200 -389.03585 -389.03585 -2.8763675 -8.2496759 2.557508 -2.9369346 -389.03585 0 1743300 -389.03585 -389.03585 0.085067801 0.16017397 0.25447166 -0.15944222 -389.03585 0 1743400 -389.03585 -389.03585 0.014024399 0.038658142 -0.31676806 0.32018312 -389.03585 0 1743500 -389.03585 -389.03585 0.018943125 -0.15203275 0.046040342 0.16282178 -389.03585 0 1743600 -389.03585 -389.03585 0.00059033735 0.0010826728 -0.0010824694 0.0017708086 -389.03585 0 1743700 -389.03585 -389.03585 -4.0867182e-07 -2.2958037e-06 -2.231924e-06 3.3017123e-06 -389.03585 0 1743800 -389.03585 -389.03585 3.6316237e-08 -6.9578069e-07 -7.6780632e-07 1.5725357e-06 -389.03585 0 1743900 -389.03585 -389.03585 5.9635302e-09 4.6283307e-09 3.9672781e-09 9.2949818e-09 -389.03585 0 1743924 -389.03585 -389.03585 -1.0134695e-09 8.1776201e-10 -1.3333739e-09 -2.5247965e-09 -389.03585 0 Loop time of 0.99344 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.034097674 -389.035853954 -389.035853954 Force two-norm initial, final = 0.496258 5.76474e-12 Force max component initial, final = 0.386598 3.06347e-12 Final line search alpha, max atom move = 1 3.06347e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83439 | 0.83439 | 0.83439 | 0.0 | 83.99 Neigh | 0.041177 | 0.041177 | 0.041177 | 0.0 | 4.14 Comm | 0.028647 | 0.028647 | 0.028647 | 0.0 | 2.88 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.10 Other | | 0.08807 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1743924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743924 -389.04838 -389.04838 128.64629 166.97665 18.410612 200.55162 -389.04838 0 1744000 -389.04903 -389.04903 9.8934971 5.1985886 9.8394113 14.642491 -389.04903 0 1744100 -389.04904 -389.04904 0.21267759 0.84237089 0.11742681 -0.32176493 -389.04904 0 1744200 -389.04904 -389.04904 0.14657311 0.16696683 0.08178709 0.19096542 -389.04904 0 1744300 -389.04904 -389.04904 0.0096303053 0.11810865 -0.46174537 0.37252764 -389.04904 0 1744400 -389.04904 -389.04904 4.7214646e-05 -0.0011137668 0.00048700325 0.00076840748 -389.04904 0 1744466 -389.04904 -389.04904 -7.9172431e-05 -0.00018433183 -0.00010878047 5.5595012e-05 -389.04904 0 Loop time of 0.594714 on 1 procs for 542 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 = -389.048381702 -389.049039065 -389.049039065 Force two-norm initial, final = 0.322483 5.93053e-07 Force max component initial, final = 0.24342 2.2375e-07 Final line search alpha, max atom move = 1 2.2375e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49787 | 0.49787 | 0.49787 | 0.0 | 83.72 Neigh | 0.026736 | 0.026736 | 0.026736 | 0.0 | 4.50 Comm | 0.017716 | 0.017716 | 0.017716 | 0.0 | 2.98 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.09 Other | | 0.05172 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19366 ave 19366 max 19366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19366 Ave neighs/atom = 166.948 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 : 1744466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744466 -389.05579 -389.05579 58.406829 90.258233 -4.7322204 89.694473 -389.05579 0 1744500 -389.05591 -389.05591 4.6854857 17.124933 -5.3284255 2.2599495 -389.05591 0 1744600 -389.05592 -389.05592 -0.25245482 0.0092325485 -0.27641609 -0.49018092 -389.05592 0 1744700 -389.05592 -389.05592 -0.92037136 -1.7083205 -1.302161 0.24936737 -389.05592 0 1744800 -389.05592 -389.05592 -0.28374211 -0.29516286 -0.03590947 -0.52015401 -389.05592 0 1744900 -389.05592 -389.05592 0.0027288947 -0.0005255205 0.0019204158 0.0067917888 -389.05592 0 1745000 -389.05592 -389.05592 0.00010714896 0.00044060655 0.00016772989 -0.00028688958 -389.05592 0 1745100 -389.05592 -389.05592 1.298901e-05 -1.4525108e-05 -5.6265412e-05 0.00010975755 -389.05592 0 1745157 -389.05592 -389.05592 -3.5100627e-05 -5.6477261e-05 -2.0890744e-05 -2.7933875e-05 -389.05592 0 Loop time of 0.734957 on 1 procs for 691 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055790777 -389.055921173 -389.055921173 Force two-norm initial, final = 0.156594 8.34282e-08 Force max component initial, final = 0.109574 6.85644e-08 Final line search alpha, max atom move = 1 6.85644e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63312 | 0.63312 | 0.63312 | 0.0 | 86.14 Neigh | 0.013596 | 0.013596 | 0.013596 | 0.0 | 1.85 Comm | 0.020823 | 0.020823 | 0.020823 | 0.0 | 2.83 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.10 Other | | 0.06655 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 166.81 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 : 1745157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745157 -389.05505 -389.05505 -9.0075662 13.490178 -25.945299 -14.567578 -389.05505 0 1745200 -389.05505 -389.05505 -0.62022658 -0.36961808 -1.3285713 -0.16249035 -389.05505 0 1745300 -389.05505 -389.05505 0.02858136 -0.018692946 0.22074256 -0.11630553 -389.05505 0 1745400 -389.05505 -389.05505 -0.0027262561 -0.026552216 0.0020693434 0.016304104 -389.05505 0 1745500 -389.05505 -389.05505 -0.022417449 -0.023302317 -0.050969337 0.0070193069 -389.05505 0 1745600 -389.05505 -389.05505 2.7756866e-06 -4.0424754e-05 9.5764648e-05 -4.7012835e-05 -389.05505 0 1745700 -389.05505 -389.05505 -1.1790499e-07 -3.4440893e-08 -1.1268448e-07 -2.065896e-07 -389.05505 0 1745784 -389.05505 -389.05505 -1.141033e-08 9.0675383e-10 -1.8881097e-08 -1.6256646e-08 -389.05505 0 Loop time of 0.663687 on 1 procs for 627 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 = -389.055047413 -389.055051563 -389.055051563 Force two-norm initial, final = 0.0398758 3.39616e-11 Force max component initial, final = 0.0315007 2.29243e-11 Final line search alpha, max atom move = 1 2.29243e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58262 | 0.58262 | 0.58262 | 0.0 | 87.79 Neigh | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.11 Comm | 0.018127 | 0.018127 | 0.018127 | 0.0 | 2.73 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.10 Other | | 0.06137 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1745784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745784 -389.04621 -389.04621 -75.540303 -63.099357 -46.967923 -116.55363 -389.04621 0 1745800 -389.04639 -389.04639 -4.4169282 -0.028662968 -9.5489706 -3.6731509 -389.04639 0 1745900 -389.04643 -389.04643 2.4379072 -2.6184032 3.8783776 6.0537474 -389.04643 0 1746000 -389.04644 -389.04644 0.13626175 0.58605686 -0.84465332 0.66738173 -389.04644 0 1746100 -389.04644 -389.04644 0.04997043 -0.30490762 0.12992396 0.32489494 -389.04644 0 1746200 -389.04644 -389.04644 0.13121777 0.17920624 0.053116667 0.16133041 -389.04644 0 1746300 -389.04644 -389.04644 -0.0013314904 -0.0018622621 0.0064839047 -0.0086161136 -389.04644 0 1746400 -389.04644 -389.04644 0.00013397607 -0.00081026077 0.0006360937 0.0005760953 -389.04644 0 1746500 -389.04644 -389.04644 -0.00013907022 0.0012613249 0.004914333 -0.0065928686 -389.04644 0 1746598 -389.04644 -389.04644 1.5779872e-06 1.6904535e-06 1.6472096e-06 1.3962985e-06 -389.04644 0 Loop time of 0.866978 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0462149 -389.046435789 -389.046435789 Force two-norm initial, final = 0.17378 3.96162e-09 Force max component initial, final = 0.141508 2.05216e-09 Final line search alpha, max atom move = 1 2.05216e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74634 | 0.74634 | 0.74634 | 0.0 | 86.08 Neigh | 0.016577 | 0.016577 | 0.016577 | 0.0 | 1.91 Comm | 0.024596 | 0.024596 | 0.024596 | 0.0 | 2.84 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.10 Other | | 0.07846 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19367 Ave neighs/atom = 166.957 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 : 1746598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746598 -389.03073 -389.03073 -143.17881 -139.36277 -69.523862 -220.64979 -389.03073 0 1746600 -389.03076 -389.03076 -11.010134 -14.643352 -34.571493 16.184442 -389.03076 0 1746700 -389.03156 -389.03156 1.1048415 9.5554729 -7.2765834 1.0356349 -389.03156 0 1746800 -389.03157 -389.03157 0.091580184 0.089098794 0.090976822 0.094664936 -389.03157 0 1746900 -389.03157 -389.03157 0.18322872 0.22631774 0.086230487 0.23713794 -389.03157 0 1747000 -389.03157 -389.03157 -0.069477405 -0.07479941 -0.082688962 -0.050943844 -389.03157 0 1747100 -389.03157 -389.03157 -0.00070087282 -0.00092315216 -0.0021874895 0.0010080232 -389.03157 0 1747200 -389.03157 -389.03157 2.3370529e-05 2.0900468e-05 2.4631957e-05 2.4579162e-05 -389.03157 0 1747300 -389.03157 -389.03157 -3.8598643e-07 -4.3808414e-07 -2.508312e-07 -4.6904395e-07 -389.03157 0 1747364 -389.03157 -389.03157 2.0118272e-08 1.8597636e-08 3.3084119e-08 8.6730615e-09 -389.03157 0 Loop time of 0.818119 on 1 procs for 766 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030725602 -389.031566212 -389.031566212 Force two-norm initial, final = 0.33359 5.20537e-11 Force max component initial, final = 0.267858 4.01509e-11 Final line search alpha, max atom move = 1 4.01509e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69825 | 0.69825 | 0.69825 | 0.0 | 85.35 Neigh | 0.022338 | 0.022338 | 0.022338 | 0.0 | 2.73 Comm | 0.023219 | 0.023219 | 0.023219 | 0.0 | 2.84 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.09 Other | | 0.07336 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747364 -389.01157 -389.01157 -212.30038 -213.30013 -94.500759 -329.10025 -389.01157 0 1747400 -389.01349 -389.01349 7.2741032 -18.922005 17.340937 23.403377 -389.01349 0 1747500 -389.01361 -389.01361 0.80314394 1.5356178 -3.7644664 4.6382804 -389.01361 0 1747600 -389.01361 -389.01361 -0.18636795 -0.044677866 -0.033142721 -0.48128327 -389.01361 0 1747700 -389.01361 -389.01361 -0.10565351 -0.16403025 -0.2851113 0.13218101 -389.01361 0 1747800 -389.01361 -389.01361 0.0026166679 0.0032514345 0.012778231 -0.0081796623 -389.01361 0 1747891 -389.01361 -389.01361 -0.0005567971 -0.0015601685 -4.005178e-05 -7.0171026e-05 -389.01361 0 Loop time of 0.586516 on 1 procs for 527 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 = -389.011569838 -389.013611845 -389.013611845 Force two-norm initial, final = 0.498259 2.19777e-06 Force max component initial, final = 0.399413 1.89294e-06 Final line search alpha, max atom move = 1 1.89294e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4835 | 0.4835 | 0.4835 | 0.0 | 82.44 Neigh | 0.033232 | 0.033232 | 0.033232 | 0.0 | 5.67 Comm | 0.01761 | 0.01761 | 0.01761 | 0.0 | 3.00 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.09 Other | | 0.05155 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1747891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747891 -388.99366 -388.99366 -281.85454 -280.20193 -122.06274 -443.29894 -388.99366 0 1747900 -388.99593 -388.99593 -111.5403 -242.56201 -126.1694 34.110512 -388.99593 0 1748000 -388.99777 -388.99777 -10.520406 -11.64735 -10.644662 -9.2692054 -388.99777 0 1748100 -388.9978 -388.9978 2.9436673 2.2415133 3.7081269 2.8813615 -388.9978 0 1748200 -388.9978 -388.9978 0.11607114 0.22415955 -0.0011026908 0.12515655 -388.9978 0 1748300 -388.9978 -388.9978 -0.039789399 -0.062105777 -0.034397823 -0.022864598 -388.9978 0 1748400 -388.9978 -388.9978 -0.011222723 -0.0036207847 -0.010773557 -0.019273828 -388.9978 0 1748454 -388.9978 -388.9978 0.00017279901 0.00020075643 0.00017991446 0.00013772614 -388.9978 0 Loop time of 0.656493 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993663362 -388.997796551 -388.997796551 Force two-norm initial, final = 0.665341 5.21128e-07 Force max component initial, final = 0.537795 2.43438e-07 Final line search alpha, max atom move = 1 2.43438e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53326 | 0.53326 | 0.53326 | 0.0 | 81.23 Neigh | 0.046681 | 0.046681 | 0.046681 | 0.0 | 7.11 Comm | 0.019981 | 0.019981 | 0.019981 | 0.0 | 3.04 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.09 Other | | 0.05586 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748454 -388.98437 -388.98437 -350.18505 -335.32951 -152.28082 -562.94483 -388.98437 0 1748500 -388.99116 -388.99116 -1.5388276 13.09298 -7.6755438 -10.033919 -388.99116 0 1748600 -388.9918 -388.9918 2.8336321 2.8127956 1.6761819 4.0119188 -388.9918 0 1748700 -388.99181 -388.99181 1.2936812 2.0368112 1.4454395 0.39879299 -388.99181 0 1748800 -388.99181 -388.99181 -1.0763699 -0.92705966 -1.3149459 -0.9871042 -388.99181 0 1748900 -388.99181 -388.99181 0.00074923685 0.0016183273 -0.00033442369 0.00096380698 -388.99181 0 1749000 -388.99181 -388.99181 1.9868154e-05 1.8419938e-05 2.103643e-05 2.0148094e-05 -388.99181 0 1749100 -388.99181 -388.99181 6.41299e-08 1.0329299e-08 8.7205817e-08 9.4854586e-08 -388.99181 0 1749177 -388.99181 -388.99181 2.8703448e-09 3.7981572e-09 3.3055551e-09 1.5073221e-09 -388.99181 0 Loop time of 0.791198 on 1 procs for 723 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 = -388.984368657 -388.991811413 -388.991811413 Force two-norm initial, final = 0.831906 1.06637e-11 Force max component initial, final = 0.682541 4.60182e-12 Final line search alpha, max atom move = 1 4.60182e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66315 | 0.66315 | 0.66315 | 0.0 | 83.82 Neigh | 0.035043 | 0.035043 | 0.035043 | 0.0 | 4.43 Comm | 0.023128 | 0.023128 | 0.023128 | 0.0 | 2.92 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.10 Other | | 0.06896 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1749177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749177 -388.99353 -388.99353 -409.71922 -368.80221 -182.2701 -678.08535 -388.99353 0 1749200 -389.00223 -389.00223 31.978562 -4.0822652 64.725241 35.292709 -389.00223 0 1749300 -389.00511 -389.00511 -2.4984243 -1.3630606 -1.2066276 -4.9255848 -389.00511 0 1749400 -389.0052 -389.0052 -2.3738048 -2.650756 -0.79409655 -3.6765618 -389.0052 0 1749500 -389.0052 -389.0052 -2.9597833 -3.8278642 -2.1082134 -2.9432724 -389.0052 0 1749600 -389.00521 -389.00521 0.0079084625 0.0266672 -0.0067289077 0.0037870955 -389.00521 0 1749700 -389.00521 -389.00521 0.0048637822 0.0075369202 0.0048362644 0.0022181621 -389.00521 0 1749800 -389.00521 -389.00521 -0.0014618175 -0.0010885098 -0.0016943783 -0.0016025642 -389.00521 0 1749900 -389.00521 -389.00521 8.2803e-07 -1.514809e-05 1.1643709e-05 5.9884714e-06 -389.00521 0 1750000 -389.00521 -389.00521 2.58418e-08 -2.658397e-09 -8.8552308e-09 8.9039027e-08 -389.00521 0 1750100 -389.00521 -389.00521 1.6519852e-10 6.7484935e-10 -5.15374e-10 3.3612021e-10 -389.00521 0 1750115 -389.00521 -389.00521 -2.1352432e-09 -6.2510946e-09 3.2093027e-09 -3.3639375e-09 -389.00521 0 Loop time of 1.08667 on 1 procs for 938 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 = -388.99352864 -389.005208047 -389.005208047 Force two-norm initial, final = 0.982015 9.72137e-12 Force max component initial, final = 0.82146 7.56535e-12 Final line search alpha, max atom move = 1 7.56535e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89788 | 0.89788 | 0.89788 | 0.0 | 82.63 Neigh | 0.060314 | 0.060314 | 0.060314 | 0.0 | 5.55 Comm | 0.032358 | 0.032358 | 0.032358 | 0.0 | 2.98 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.09 Other | | 0.09488 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 121 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 : 1750115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750115 -389.03103 -389.03103 -448.49366 -369.7505 -206.56328 -769.1672 -389.03103 0 1750200 -389.04568 -389.04568 -1.4008262 -7.6269006 -6.7402307 10.164653 -389.04568 0 1750300 -389.04612 -389.04612 2.3185896 1.3715123 3.9578869 1.6263695 -389.04612 0 1750400 -389.04613 -389.04613 -2.2257879 -0.80758833 -3.4656868 -2.4040884 -389.04613 0 1750500 -389.04613 -389.04613 -1.2472076 -1.5998657 -1.3400778 -0.80167918 -389.04613 0 1750600 -389.04613 -389.04613 -0.022229802 -0.1047126 0.037163259 0.00085993678 -389.04613 0 1750700 -389.04613 -389.04613 -0.011562696 -0.009208949 -0.018070769 -0.0074083698 -389.04613 0 1750800 -389.04613 -389.04613 -0.0001281206 -0.0014756016 0.00079187776 0.00029936205 -389.04613 0 1750900 -389.04613 -389.04613 -2.939754e-07 -2.6578114e-07 -3.1041761e-07 -3.0572744e-07 -389.04613 0 1750915 -389.04613 -389.04613 2.7593527e-06 2.3343531e-06 3.3437918e-06 2.599913e-06 -389.04613 0 Loop time of 0.930006 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031034492 -389.046128508 -389.046128508 Force two-norm initial, final = 1.08886 5.85453e-09 Force max component initial, final = 0.930807 4.0414e-09 Final line search alpha, max atom move = 1 4.0414e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77921 | 0.77921 | 0.77921 | 0.0 | 83.79 Neigh | 0.040315 | 0.040315 | 0.040315 | 0.0 | 4.33 Comm | 0.027182 | 0.027182 | 0.027182 | 0.0 | 2.92 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.09 Other | | 0.08229 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1750915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750915 -389.1005 -389.1005 -452.86923 -332.93165 -216.80896 -808.86707 -389.1005 0 1751000 -389.11563 -389.11563 -58.011153 -12.683409 3.7931234 -165.14317 -389.11563 0 1751100 -389.11591 -389.11591 -4.8913029 -8.3525217 -0.49791969 -5.8234674 -389.11591 0 1751200 -389.11592 -389.11592 -2.4250004 -3.3408744 4.5948246 -8.5289513 -389.11592 0 1751300 -389.11592 -389.11592 -0.04758679 -0.019726461 0.17122371 -0.29425762 -389.11592 0 1751400 -389.11592 -389.11592 -0.092055907 -0.084090765 -0.12013135 -0.071945604 -389.11592 0 1751500 -389.11592 -389.11592 -0.056617571 -0.062314486 -0.014555656 -0.092982571 -389.11592 0 1751600 -389.11592 -389.11592 -0.0017589087 -0.0099855729 -0.0052604648 0.0099693117 -389.11592 0 1751700 -389.11592 -389.11592 0.00011295098 0.00012219659 0.00010877138 0.00010788498 -389.11592 0 1751800 -389.11592 -389.11592 -1.0013145e-09 -2.977562e-09 -2.3243288e-09 2.2979472e-09 -389.11592 0 1751900 -389.11592 -389.11592 -1.4775864e-09 -5.1917862e-09 7.4075606e-10 1.8271031e-11 -389.11592 0 1751910 -389.11592 -389.11592 2.8802186e-09 3.6604535e-09 2.3865476e-09 2.5936545e-09 -389.11592 0 Loop time of 1.11937 on 1 procs for 995 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.100503143 -389.115923179 -389.115923179 Force two-norm initial, final = 1.11925 6.59336e-12 Force max component initial, final = 0.97768 4.4188e-12 Final line search alpha, max atom move = 1 4.4188e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93066 | 0.93066 | 0.93066 | 0.0 | 83.14 Neigh | 0.056247 | 0.056247 | 0.056247 | 0.0 | 5.02 Comm | 0.033045 | 0.033045 | 0.033045 | 0.0 | 2.95 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.09 Other | | 0.09816 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 111 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751910 -389.19449 -389.19449 -420.86423 -269.35207 -208.28281 -784.95782 -389.19449 0 1752000 -389.20668 -389.20668 -2.8623726 -30.954064 21.96398 0.4029659 -389.20668 0 1752100 -389.20721 -389.20721 4.0801346 3.3268979 8.2942207 0.61928528 -389.20721 0 1752200 -389.20722 -389.20722 2.2612044 4.3245522 -0.27254243 2.7316036 -389.20722 0 1752300 -389.20723 -389.20723 0.50192965 0.34376586 0.69283072 0.46919236 -389.20723 0 1752400 -389.20723 -389.20723 0.0023855458 0.0035532101 0.0020014314 0.0016019961 -389.20723 0 1752500 -389.20723 -389.20723 0.0029372052 0.0025575145 0.002398975 0.003855126 -389.20723 0 1752600 -389.20723 -389.20723 1.1674817e-05 4.839156e-05 1.5695741e-05 -2.906285e-05 -389.20723 0 1752700 -389.20723 -389.20723 -4.4004277e-08 -4.102323e-08 -4.3890488e-08 -4.7099112e-08 -389.20723 0 1752758 -389.20723 -389.20723 1.1985757e-08 3.6414042e-08 1.7065148e-08 -1.752192e-08 -389.20723 0 Loop time of 0.926934 on 1 procs for 848 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 = -389.194493247 -389.207230988 -389.207230988 Force two-norm initial, final = 1.06392 5.43164e-11 Force max component initial, final = 0.947704 4.39132e-11 Final line search alpha, max atom move = 1 4.39132e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78498 | 0.78498 | 0.78498 | 0.0 | 84.69 Neigh | 0.031964 | 0.031964 | 0.031964 | 0.0 | 3.45 Comm | 0.026928 | 0.026928 | 0.026928 | 0.0 | 2.91 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.10 Other | | 0.08202 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752758 -389.29877 -389.29877 -365.47723 -201.60358 -184.16597 -710.66215 -389.29877 0 1752800 -389.30676 -389.30676 -43.823678 -64.620937 -46.074426 -20.775671 -389.30676 0 1752900 -389.30779 -389.30779 10.094837 7.676464 8.7748677 13.833181 -389.30779 0 1753000 -389.30781 -389.30781 -3.7544362 -5.5308598 -4.5120488 -1.2204001 -389.30781 0 1753100 -389.30781 -389.30781 -0.35159951 -0.5169603 0.20596959 -0.74380782 -389.30781 0 1753200 -389.30781 -389.30781 -0.19676337 -0.040874464 -0.38198181 -0.16743385 -389.30781 0 1753300 -389.30781 -389.30781 -0.62458203 -0.30556674 -1.1478524 -0.42032699 -389.30781 0 1753400 -389.30781 -389.30781 -0.26694975 -0.12056238 -0.63159673 -0.048690143 -389.30781 0 1753500 -389.30781 -389.30781 -0.087133745 -0.077225346 -0.093997959 -0.09017793 -389.30781 0 1753600 -389.30781 -389.30781 0.01232743 0.041474638 -0.0010832218 -0.0034091249 -389.30781 0 1753700 -389.30781 -389.30781 -9.4431944e-05 0.0014210151 0.0024039379 -0.0041082489 -389.30781 0 1753800 -389.30781 -389.30781 3.8780147e-05 -0.00017071227 0.00034286777 -5.5815059e-05 -389.30781 0 1753900 -389.30781 -389.30781 -8.0137612e-08 -1.2557135e-07 -9.3280475e-08 -2.1561013e-08 -389.30781 0 1754000 -389.30781 -389.30781 9.2634505e-09 7.0976985e-09 2.1423903e-08 -7.3124958e-10 -389.30781 0 1754100 -389.30781 -389.30781 -2.0618574e-09 -4.0119738e-09 -8.559396e-11 -2.0880044e-09 -389.30781 0 1754143 -389.30781 -389.30781 1.080612e-09 1.5304643e-09 2.7225228e-09 -1.0111509e-09 -389.30781 0 Loop time of 1.47721 on 1 procs for 1385 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 = -389.298771188 -389.307814043 -389.307814043 Force two-norm initial, final = 0.946976 4.13905e-12 Force max component initial, final = 0.857198 3.2816e-12 Final line search alpha, max atom move = 1 3.2816e-12 Iterations, force evaluations = 1385 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2445 | 1.2445 | 1.2445 | 0.0 | 84.25 Neigh | 0.05776 | 0.05776 | 0.05776 | 0.0 | 3.91 Comm | 0.043092 | 0.043092 | 0.043092 | 0.0 | 2.92 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 0.10 Other | | 0.1301 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 110 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754143 -389.3996 -389.3996 -302.55041 -148.38952 -151.02848 -608.23324 -389.3996 0 1754200 -389.40519 -389.40519 -32.069749 -21.041519 7.4426484 -82.610376 -389.40519 0 1754300 -389.40537 -389.40537 -0.36913392 -1.3127332 1.9847194 -1.7793879 -389.40537 0 1754400 -389.40537 -389.40537 -0.0010605655 0.001592956 -0.036536743 0.03176209 -389.40537 0 1754500 -389.40537 -389.40537 -2.7307816e-06 -0.00071107619 0.00042676074 0.00027612311 -389.40537 0 1754600 -389.40537 -389.40537 2.5540594e-07 -7.1510606e-08 -5.3773825e-07 1.3754667e-06 -389.40537 0 1754700 -389.40537 -389.40537 1.1137324e-09 2.0577181e-09 1.2904772e-09 -6.9982184e-12 -389.40537 0 1754709 -389.40537 -389.40537 -7.1315721e-10 -1.2317037e-09 -9.2164592e-10 1.3878e-11 -389.40537 0 Loop time of 0.653963 on 1 procs for 566 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 = -389.399603344 -389.405370042 -389.405370042 Force two-norm initial, final = 0.800432 3.95789e-12 Force max component initial, final = 0.733123 1.48351e-12 Final line search alpha, max atom move = 1 1.48351e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53151 | 0.53151 | 0.53151 | 0.0 | 81.28 Neigh | 0.044761 | 0.044761 | 0.044761 | 0.0 | 6.84 Comm | 0.01997 | 0.01997 | 0.01997 | 0.0 | 3.05 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.09 Other | | 0.057 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 94 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 : 1754709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754709 -389.48686 -389.48686 -242.77568 -118.62853 -114.47586 -495.22263 -389.48686 0 1754800 -389.49016 -389.49016 8.8451464 -2.2990086 9.525537 19.308911 -389.49016 0 1754900 -389.49021 -389.49021 -0.49311266 0.4223345 -1.3339189 -0.56775358 -389.49021 0 1755000 -389.49021 -389.49021 0.18170556 0.50798142 -0.0012706314 0.038405904 -389.49021 0 1755100 -389.49021 -389.49021 0.010197753 -0.6586472 0.19524094 0.49399951 -389.49021 0 1755200 -389.49021 -389.49021 0.23430353 0.22149547 0.23400279 0.24741233 -389.49021 0 1755300 -389.49021 -389.49021 -0.043262507 0.080359168 -0.027599516 -0.18254717 -389.49021 0 1755400 -389.49021 -389.49021 -0.0029744634 -0.0041439613 -0.0030884291 -0.0016909998 -389.49021 0 1755500 -389.49021 -389.49021 3.8771571e-06 0.00015962363 0.00042746097 -0.00057545313 -389.49021 0 1755600 -389.49021 -389.49021 1.5494175e-08 1.2289969e-08 1.3765958e-08 2.0426599e-08 -389.49021 0 1755700 -389.49021 -389.49021 2.8855313e-09 5.2438547e-09 3.4526364e-09 -3.989709e-11 -389.49021 0 1755800 -389.49021 -389.49021 2.9525558e-09 4.2077058e-09 1.7997799e-09 2.8501816e-09 -389.49021 0 1755802 -389.49021 -389.49021 -1.0517469e-08 -9.349519e-09 -1.2792735e-08 -9.4101541e-09 -389.49021 0 Loop time of 1.19215 on 1 procs for 1093 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486862107 -389.490207196 -389.490207196 Force two-norm initial, final = 0.647245 2.24677e-11 Force max component initial, final = 0.596595 1.54051e-11 Final line search alpha, max atom move = 1 1.54051e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0006 | 1.0006 | 1.0006 | 0.0 | 83.93 Neigh | 0.047615 | 0.047615 | 0.047615 | 0.0 | 3.99 Comm | 0.035834 | 0.035834 | 0.035834 | 0.0 | 3.01 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.10 Other | | 0.1068 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755802 -389.55426 -389.55426 -186.59792 -106.20801 -77.722677 -375.86307 -389.55426 0 1755900 -389.55594 -389.55594 3.5216911 4.9839273 5.5488885 0.032257293 -389.55594 0 1756000 -389.55596 -389.55596 -0.24030833 -0.1708698 -0.32520668 -0.2248485 -389.55596 0 1756100 -389.55596 -389.55596 -0.0010520225 -0.042473694 0.019907043 0.019410584 -389.55596 0 1756200 -389.55596 -389.55596 8.30352e-06 -0.00058482066 -0.00050718063 0.0011169118 -389.55596 0 1756300 -389.55596 -389.55596 1.39076e-07 -4.3127068e-06 -6.253358e-06 1.0983293e-05 -389.55596 0 1756400 -389.55596 -389.55596 1.9402904e-09 -2.4051338e-07 3.6005425e-07 -1.1372e-07 -389.55596 0 1756405 -389.55596 -389.55596 -3.9520621e-09 -2.8908917e-09 -2.4234926e-09 -6.5418021e-09 -389.55596 0 Loop time of 0.690747 on 1 procs for 603 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 = -389.554259468 -389.555958013 -389.555958013 Force two-norm initial, final = 0.492219 2.55001e-11 Force max component initial, final = 0.45263 7.87903e-12 Final line search alpha, max atom move = 1 7.87903e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5653 | 0.5653 | 0.5653 | 0.0 | 81.84 Neigh | 0.043604 | 0.043604 | 0.043604 | 0.0 | 6.31 Comm | 0.020895 | 0.020895 | 0.020895 | 0.0 | 3.03 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.10 Other | | 0.06011 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 90 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 : 1756405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756405 -389.59855 -389.59855 -126.49325 -88.308098 -42.033172 -249.13847 -389.59855 0 1756500 -389.59921 -389.59921 -3.3253012 -1.7876114 -2.6600138 -5.5282785 -389.59921 0 1756600 -389.59922 -389.59922 -0.18161134 -0.24180365 -0.13388541 -0.16914495 -389.59922 0 1756700 -389.59922 -389.59922 0.0093918771 -0.10185329 0.0466673 0.083361618 -389.59922 0 1756800 -389.59922 -389.59922 0.00035346724 0.00035106754 0.00031258979 0.00039674439 -389.59922 0 1756900 -389.59922 -389.59922 5.2511207e-08 -2.3555772e-07 5.3196378e-08 3.3989496e-07 -389.59922 0 1757000 -389.59922 -389.59922 -1.0519246e-09 -1.4167108e-09 6.7446039e-10 -2.4135234e-09 -389.59922 0 1757029 -389.59922 -389.59922 -1.0475532e-09 -4.3838203e-11 -2.0640654e-09 -1.0347561e-09 -389.59922 0 Loop time of 0.653836 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 = -389.598552793 -389.59921988 -389.59921988 Force two-norm initial, final = 0.329584 3.04311e-12 Force max component initial, final = 0.299942 2.48438e-12 Final line search alpha, max atom move = 1 2.48438e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55682 | 0.55682 | 0.55682 | 0.0 | 85.16 Neigh | 0.019821 | 0.019821 | 0.019821 | 0.0 | 3.03 Comm | 0.018808 | 0.018808 | 0.018808 | 0.0 | 2.88 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.09 Other | | 0.05762 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757029 -389.61907 -389.61907 -62.97616 -57.475488 -9.2498056 -122.20318 -389.61907 0 1757100 -389.61921 -389.61921 2.4984111 6.6378723 0.25147576 0.60588514 -389.61921 0 1757200 -389.61921 -389.61921 0.070750561 0.06213735 0.044292798 0.10582154 -389.61921 0 1757300 -389.61921 -389.61921 -0.0078877015 -0.0067298717 -0.0022380424 -0.01469519 -389.61921 0 1757400 -389.61921 -389.61921 3.0566248e-06 7.3162905e-06 2.7294097e-05 -2.5440513e-05 -389.61921 0 1757500 -389.61921 -389.61921 -1.0600129e-07 -1.2621777e-07 -6.5230885e-08 -1.265552e-07 -389.61921 0 1757566 -389.61921 -389.61921 -2.0464041e-09 7.0464739e-10 -3.2027443e-09 -3.6411155e-09 -389.61921 0 Loop time of 0.578422 on 1 procs for 537 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 = -389.619070464 -389.619212125 -389.619212125 Force two-norm initial, final = 0.165802 9.06638e-12 Force max component initial, final = 0.147097 4.38303e-12 Final line search alpha, max atom move = 1 4.38303e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4988 | 0.4988 | 0.4988 | 0.0 | 86.23 Neigh | 0.010155 | 0.010155 | 0.010155 | 0.0 | 1.76 Comm | 0.016442 | 0.016442 | 0.016442 | 0.0 | 2.84 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.10 Other | | 0.05237 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 Neighbor list builds = 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 : 1757566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757566 -389.61752 -389.61752 -1.6386603 -20.945788 18.558529 -2.5287214 -389.61752 0 1757600 -389.61752 -389.61752 0.38312423 0.20390661 0.4631991 0.48226697 -389.61752 0 1757700 -389.61752 -389.61752 0.00062683235 0.00055870869 0.0013877209 -6.5932501e-05 -389.61752 0 1757800 -389.61752 -389.61752 0.0020459044 0.00340524 0.0016784832 0.00105399 -389.61752 0 1757900 -389.61752 -389.61752 7.7717214e-06 6.5606145e-06 1.2024331e-05 4.7302187e-06 -389.61752 0 1758000 -389.61752 -389.61752 3.9938443e-10 -1.1436075e-08 -7.9593783e-09 2.0593607e-08 -389.61752 0 1758050 -389.61752 -389.61752 1.2383086e-09 6.2318402e-10 -5.3765205e-09 8.4682622e-09 -389.61752 0 Loop time of 0.475185 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 = -389.61751811 -389.617519605 -389.617519605 Force two-norm initial, final = 0.0340075 2.06563e-11 Force max component initial, final = 0.0252106 1.01925e-11 Final line search alpha, max atom move = 1 1.01925e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4185 | 0.4185 | 0.4185 | 0.0 | 88.07 Neigh | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.16 Comm | 0.012941 | 0.012941 | 0.012941 | 0.0 | 2.72 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.10 Other | | 0.04243 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758050 -389.59752 -389.59752 53.672407 15.984779 39.903653 105.12879 -389.59752 0 1758100 -389.59764 -389.59764 1.5857784 0.9272967 3.5350039 0.29503455 -389.59764 0 1758200 -389.59764 -389.59764 0.52334847 0.81747409 0.43405064 0.31852068 -389.59764 0 1758300 -389.59764 -389.59764 0.78432869 0.64439742 0.35157399 1.3570147 -389.59764 0 1758400 -389.59764 -389.59764 0.62783623 0.053626803 0.79680123 1.0330807 -389.59764 0 1758500 -389.59764 -389.59764 0.01378046 -0.013934058 0.090206757 -0.034931318 -389.59764 0 1758600 -389.59764 -389.59764 0.011102876 0.0066001144 0.01571989 0.010988624 -389.59764 0 1758700 -389.59764 -389.59764 0.00052520522 -0.00018082449 0.0013211983 0.00043524182 -389.59764 0 1758800 -389.59764 -389.59764 2.0824759e-06 -1.1998297e-05 -3.4372373e-06 2.1682962e-05 -389.59764 0 1758883 -389.59764 -389.59764 1.8640856e-08 1.01475e-08 2.8501231e-08 1.7273835e-08 -389.59764 0 Loop time of 0.86693 on 1 procs for 833 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 = -389.597519153 -389.597642343 -389.597642343 Force two-norm initial, final = 0.140165 7.57721e-11 Force max component initial, final = 0.126534 3.43069e-11 Final line search alpha, max atom move = 1 3.43069e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75116 | 0.75116 | 0.75116 | 0.0 | 86.65 Neigh | 0.013442 | 0.013442 | 0.013442 | 0.0 | 1.55 Comm | 0.024263 | 0.024263 | 0.024263 | 0.0 | 2.80 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.10 Other | | 0.07706 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1758883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758883 -389.564 -389.564 100.17885 49.516403 53.767672 197.25247 -389.564 0 1758900 -389.56432 -389.56432 16.316516 13.845769 17.530209 17.573568 -389.56432 0 1759000 -389.5644 -389.5644 -1.6795353 -1.4069418 -3.2191683 -0.41249573 -389.5644 0 1759100 -389.5644 -389.5644 -1.301252 -2.0096892 -0.40491844 -1.4891485 -389.5644 0 1759200 -389.5644 -389.5644 -0.65186339 -0.95827861 -0.41114696 -0.58616459 -389.5644 0 1759300 -389.5644 -389.5644 -0.0073077318 -0.0058535874 0.025341771 -0.041411379 -389.5644 0 1759400 -389.5644 -389.5644 -0.00068390187 -0.0042243279 0.00078726653 0.0013853558 -389.5644 0 1759500 -389.5644 -389.5644 -0.00015909919 -0.00016107443 -0.00011254787 -0.00020367528 -389.5644 0 1759600 -389.5644 -389.5644 1.8469267e-06 2.7276659e-06 -1.5711823e-05 1.8524938e-05 -389.5644 0 1759700 -389.5644 -389.5644 3.4412516e-09 6.2439752e-09 5.9805959e-09 -1.9008164e-09 -389.5644 0 1759757 -389.5644 -389.5644 3.1143845e-08 2.7434714e-08 4.6507271e-08 1.948955e-08 -389.5644 0 Loop time of 0.971293 on 1 procs for 874 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 = -389.564003294 -389.564399009 -389.564399009 Force two-norm initial, final = 0.258529 6.93057e-11 Force max component initial, final = 0.237432 5.5991e-11 Final line search alpha, max atom move = 1 5.5991e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83989 | 0.83989 | 0.83989 | 0.0 | 86.47 Neigh | 0.014868 | 0.014868 | 0.014868 | 0.0 | 1.53 Comm | 0.027099 | 0.027099 | 0.027099 | 0.0 | 2.79 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.10 Other | | 0.08826 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 1759757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759757 -389.58608 -389.58608 -56.919007 -22.904507 -34.946357 -112.90616 -389.58608 0 1759800 -389.58622 -389.58622 -7.4929454 -16.553244 -12.059146 6.1335541 -389.58622 0 1759900 -389.58623 -389.58623 0.067125223 0.1430574 0.043786707 0.014531557 -389.58623 0 1760000 -389.58623 -389.58623 -0.0024872979 -0.027795093 0.063936681 -0.043603481 -389.58623 0 1760100 -389.58623 -389.58623 -1.330329e-05 0.00010821775 -0.00038555291 0.00023742529 -389.58623 0 1760200 -389.58623 -389.58623 -7.3084513e-08 1.449062e-07 -8.0567529e-07 4.4151555e-07 -389.58623 0 1760250 -389.58623 -389.58623 -3.9491472e-09 -8.991604e-10 -3.4454485e-09 -7.5028325e-09 -389.58623 0 Loop time of 0.564831 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.586077864 -389.586234443 -389.586234443 Force two-norm initial, final = 0.149188 2.09286e-11 Force max component initial, final = 0.135923 9.03273e-12 Final line search alpha, max atom move = 1 9.03273e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47046 | 0.47046 | 0.47046 | 0.0 | 83.29 Neigh | 0.025585 | 0.025585 | 0.025585 | 0.0 | 4.53 Comm | 0.016991 | 0.016991 | 0.016991 | 0.0 | 3.01 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.10 Other | | 0.05114 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1760250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760250 -389.54585 -389.54585 133.85453 72.719146 64.148233 264.6962 -389.54585 0 1760300 -389.54646 -389.54646 -2.5161811 1.2155713 -4.9123897 -3.8517249 -389.54646 0 1760400 -389.5465 -389.5465 -0.43886233 -0.54462324 -0.53369784 -0.23826591 -389.5465 0 1760500 -389.5465 -389.5465 -0.41713098 -0.40179436 -0.65824409 -0.19135448 -389.5465 0 1760600 -389.5465 -389.5465 -0.21776745 -0.32829849 -0.10194931 -0.22305454 -389.5465 0 1760700 -389.5465 -389.5465 -0.00061461754 0.00030822445 -0.0012399451 -0.00091213197 -389.5465 0 1760800 -389.5465 -389.5465 -4.2739222e-05 -9.3794697e-05 -6.6482531e-05 3.2059561e-05 -389.5465 0 1760900 -389.5465 -389.5465 -1.2072109e-05 -1.3800443e-05 -1.2182422e-05 -1.0233461e-05 -389.5465 0 1761000 -389.5465 -389.5465 1.8239886e-07 1.9116326e-07 1.8592565e-07 1.7010767e-07 -389.5465 0 1761096 -389.5465 -389.5465 3.611374e-09 3.1115883e-09 4.3416446e-09 3.3808892e-09 -389.5465 0 Loop time of 0.925473 on 1 procs for 846 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 = -389.54585174 -389.546502913 -389.546502913 Force two-norm initial, final = 0.345078 1.13505e-11 Force max component initial, final = 0.318632 5.22777e-12 Final line search alpha, max atom move = 1 5.22777e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7791 | 0.7791 | 0.7791 | 0.0 | 84.18 Neigh | 0.034134 | 0.034134 | 0.034134 | 0.0 | 3.69 Comm | 0.027474 | 0.027474 | 0.027474 | 0.0 | 2.97 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.10 Other | | 0.08366 | | | 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: 19510 ave 19510 max 19510 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 = 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 : 1761096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761096 -389.5028 -389.5028 157.08399 89.920622 63.642035 317.68933 -389.5028 0 1761100 -389.50294 -389.50294 -47.699178 -147.10919 -137.59701 141.60867 -389.50294 0 1761200 -389.5037 -389.5037 2.9123711 0.55093521 1.6082199 6.5779583 -389.5037 0 1761300 -389.50371 -389.50371 1.3335129 1.6171744 -0.20894391 2.5923083 -389.50371 0 1761400 -389.50371 -389.50371 1.5299174 1.8028458 0.19453007 2.5923764 -389.50371 0 1761500 -389.50372 -389.50372 0.019583699 -0.022686923 -0.052499121 0.13393714 -389.50372 0 1761600 -389.50372 -389.50372 -0.020249559 -0.042654492 -0.35170201 0.33360782 -389.50372 0 1761700 -389.50372 -389.50372 -0.10712147 0.0020110709 0.062722656 -0.38609813 -389.50372 0 1761800 -389.50372 -389.50372 0.02392862 -0.064099533 -0.0062062844 0.14209168 -389.50372 0 1761900 -389.50372 -389.50372 0.0009841135 0.0010450717 0.00086859959 0.0010386692 -389.50372 0 1762000 -389.50372 -389.50372 1.1096976e-05 1.4071073e-05 9.9446035e-06 9.2752523e-06 -389.50372 0 1762100 -389.50372 -389.50372 1.2052326e-08 1.2756993e-08 1.3796674e-08 9.6033109e-09 -389.50372 0 1762171 -389.50372 -389.50372 -1.5346468e-08 -9.3085141e-09 -1.9536819e-08 -1.7194072e-08 -389.50372 0 Loop time of 1.14609 on 1 procs for 1075 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.502803836 -389.503721054 -389.503721054 Force two-norm initial, final = 0.410874 3.57537e-11 Force max component initial, final = 0.382495 2.35308e-11 Final line search alpha, max atom move = 1 2.35308e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97797 | 0.97797 | 0.97797 | 0.0 | 85.33 Neigh | 0.028229 | 0.028229 | 0.028229 | 0.0 | 2.46 Comm | 0.033844 | 0.033844 | 0.033844 | 0.0 | 2.95 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.10 Other | | 0.1047 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762171 -389.46159 -389.46159 165.74953 94.717036 56.97001 345.56153 -389.46159 0 1762200 -389.46243 -389.46243 -0.62300032 -2.2508034 1.086422 -0.70461957 -389.46243 0 1762300 -389.46264 -389.46264 -3.0674974 -0.65517938 -2.1629127 -6.3844002 -389.46264 0 1762400 -389.46265 -389.46265 -0.3641898 -0.49517005 -1.096209 0.49880965 -389.46265 0 1762500 -389.46265 -389.46265 -0.13636739 0.068430818 -0.29476735 -0.18276564 -389.46265 0 1762600 -389.46265 -389.46265 0.0024563613 -0.0017600169 -0.0065381166 0.015667217 -389.46265 0 1762700 -389.46265 -389.46265 0.0068295614 0.0090156486 0.0026709648 0.0088020707 -389.46265 0 1762800 -389.46265 -389.46265 0.00051186472 0.00046108502 0.00045571356 0.00061879558 -389.46265 0 1762900 -389.46265 -389.46265 1.1121038e-05 1.1670686e-05 1.1396831e-05 1.0295598e-05 -389.46265 0 1762952 -389.46265 -389.46265 -5.4562189e-09 2.9419309e-09 7.6687768e-09 -2.6979364e-08 -389.46265 0 Loop time of 0.890544 on 1 procs for 781 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 = -389.46159206 -389.462646931 -389.462646931 Force two-norm initial, final = 0.442563 3.82267e-11 Force max component initial, final = 0.416148 3.24858e-11 Final line search alpha, max atom move = 1 3.24858e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75538 | 0.75538 | 0.75538 | 0.0 | 84.82 Neigh | 0.026289 | 0.026289 | 0.026289 | 0.0 | 2.95 Comm | 0.026031 | 0.026031 | 0.026031 | 0.0 | 2.92 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.10 Other | | 0.08179 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1762952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762952 -389.4259 -389.4259 161.06371 86.759635 47.398879 349.03261 -389.4259 0 1763000 -389.42679 -389.42679 6.7192961 1.8216395 17.69741 0.63883845 -389.42679 0 1763100 -389.42693 -389.42693 -0.24296825 -0.6457042 0.15297777 -0.2361783 -389.42693 0 1763200 -389.42693 -389.42693 0.10814116 0.16766993 0.13579764 0.020955898 -389.42693 0 1763300 -389.42693 -389.42693 0.055955411 0.0063427143 0.06911886 0.092404658 -389.42693 0 1763400 -389.42693 -389.42693 0.23647661 0.48636387 0.051217956 0.17184801 -389.42693 0 1763500 -389.42693 -389.42693 9.4010687e-05 0.00015661851 0.00010331436 2.2099183e-05 -389.42693 0 1763600 -389.42693 -389.42693 -1.4769047e-05 -6.9087802e-05 8.2753489e-06 1.6505312e-05 -389.42693 0 1763700 -389.42693 -389.42693 1.7624125e-07 1.3371913e-07 1.4484838e-07 2.5015625e-07 -389.42693 0 1763800 -389.42693 -389.42693 5.2613989e-09 5.3263661e-09 8.8931258e-09 1.5647049e-09 -389.42693 0 1763808 -389.42693 -389.42693 -4.4414423e-10 -3.686127e-10 -1.614932e-09 6.5111196e-10 -389.42693 0 Loop time of 0.97376 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425904357 -389.426930314 -389.426930314 Force two-norm initial, final = 0.441682 2.48424e-12 Force max component initial, final = 0.420435 1.94617e-12 Final line search alpha, max atom move = 1 1.94617e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82297 | 0.82297 | 0.82297 | 0.0 | 84.51 Neigh | 0.032003 | 0.032003 | 0.032003 | 0.0 | 3.29 Comm | 0.029283 | 0.029283 | 0.029283 | 0.0 | 3.01 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.10 Other | | 0.08838 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 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 : 1763808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763808 -389.3981 -389.3981 146.4668 68.988007 38.679732 331.73266 -389.3981 0 1763900 -389.39892 -389.39892 13.04533 4.4224653 16.696513 18.017011 -389.39892 0 1764000 -389.39895 -389.39895 -1.0603393 -0.20639945 -3.1176782 0.14305984 -389.39895 0 1764100 -389.39895 -389.39895 -0.95819072 0.060101885 -2.2062038 -0.72847025 -389.39895 0 1764200 -389.39895 -389.39895 -0.021183126 0.031383133 -0.15867761 0.063745101 -389.39895 0 1764300 -389.39895 -389.39895 -0.014204954 -0.038698254 0.14389396 -0.14781056 -389.39895 0 1764400 -389.39895 -389.39895 -0.00070817016 -0.00091850886 -0.00058594846 -0.00062005314 -389.39895 0 1764500 -389.39895 -389.39895 5.1537625e-06 -5.8581111e-06 2.7491438e-06 1.8570255e-05 -389.39895 0 1764600 -389.39895 -389.39895 -9.851924e-09 -8.1750985e-09 -9.8006339e-09 -1.158004e-08 -389.39895 0 1764614 -389.39895 -389.39895 2.4119759e-09 1.0808259e-09 -1.0420028e-08 1.657513e-08 -389.39895 0 Loop time of 0.949129 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 = -389.398095023 -389.398952165 -389.398952165 Force two-norm initial, final = 0.414351 2.67289e-11 Force max component initial, final = 0.399698 1.99678e-11 Final line search alpha, max atom move = 1 1.99678e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77888 | 0.77888 | 0.77888 | 0.0 | 82.06 Neigh | 0.055672 | 0.055672 | 0.055672 | 0.0 | 5.87 Comm | 0.029065 | 0.029065 | 0.029065 | 0.0 | 3.06 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.09 Other | | 0.08445 | | | 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: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764614 -389.37934 -389.37934 125.47485 44.983656 33.073084 298.36782 -389.37934 0 1764700 -389.37994 -389.37994 -1.3672157 -0.95834476 -1.9137637 -1.2295386 -389.37994 0 1764800 -389.37996 -389.37996 -0.73461742 -0.30504745 -0.90156956 -0.99723525 -389.37996 0 1764900 -389.37996 -389.37996 -0.13163877 -0.23241269 -0.34269692 0.18019331 -389.37996 0 1765000 -389.37996 -389.37996 -0.23286741 -0.41653134 -0.014351382 -0.26771951 -389.37996 0 1765100 -389.37996 -389.37996 0.00013626355 0.0017720898 -0.0044363946 0.0030730955 -389.37996 0 1765200 -389.37996 -389.37996 6.0728515e-06 -8.429301e-05 1.9606488e-05 8.2905076e-05 -389.37996 0 1765300 -389.37996 -389.37996 5.2304719e-06 4.720615e-06 6.8769869e-06 4.093814e-06 -389.37996 0 1765400 -389.37996 -389.37996 -4.6333174e-09 -5.8586942e-09 -6.6220491e-09 -1.4192088e-09 -389.37996 0 1765500 -389.37996 -389.37996 -9.0567803e-09 7.353364e-11 -6.0437997e-09 -2.1200075e-08 -389.37996 0 1765539 -389.37996 -389.37996 4.6190409e-09 1.0850547e-09 1.8515267e-09 1.0920541e-08 -389.37996 0 Loop time of 1.02737 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 = -389.379342042 -389.379959446 -389.379959446 Force two-norm initial, final = 0.368025 1.56578e-11 Force max component initial, final = 0.359584 1.31591e-11 Final line search alpha, max atom move = 1 1.31591e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87081 | 0.87081 | 0.87081 | 0.0 | 84.76 Neigh | 0.032885 | 0.032885 | 0.032885 | 0.0 | 3.20 Comm | 0.029809 | 0.029809 | 0.029809 | 0.0 | 2.90 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.10 Other | | 0.0927 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765539 -389.36986 -389.36986 99.66141 16.631853 29.949126 252.40325 -389.36986 0 1765600 -389.37022 -389.37022 -20.786079 -5.430974 -31.600481 -25.326783 -389.37022 0 1765700 -389.37024 -389.37024 0.029309874 0.16332744 0.14085184 -0.21624966 -389.37024 0 1765800 -389.37024 -389.37024 -0.066257573 0.032705867 -0.040107498 -0.19137109 -389.37024 0 1765900 -389.37024 -389.37024 -0.38805918 -0.30056898 -0.39788574 -0.46572282 -389.37024 0 1766000 -389.37024 -389.37024 0.076234099 0.067827591 0.18211418 -0.02123947 -389.37024 0 1766100 -389.37024 -389.37024 0.0081407695 0.0066196639 0.0040615574 0.013741087 -389.37024 0 1766110 -389.37024 -389.37024 0.0052217196 -0.00067495194 0.0065556386 0.0097844723 -389.37024 0 Loop time of 0.644542 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 = -389.369859181 -389.370241767 -389.370241767 Force two-norm initial, final = 0.308395 2.64826e-05 Force max component initial, final = 0.304253 1.17927e-05 Final line search alpha, max atom move = 1 1.17927e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53478 | 0.53478 | 0.53478 | 0.0 | 82.97 Neigh | 0.033326 | 0.033326 | 0.033326 | 0.0 | 5.17 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 2.99 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.09 Other | | 0.05643 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766110 -389.36911 -389.36911 71.173564 -13.389394 28.141804 198.76828 -389.36911 0 1766200 -389.36932 -389.36932 0.24941934 8.4278171 -5.4511534 -2.2284057 -389.36932 0 1766300 -389.36932 -389.36932 0.26839529 0.28742991 0.24721957 0.2705364 -389.36932 0 1766400 -389.36932 -389.36932 0.026584769 0.19993681 0.09083811 -0.21102061 -389.36932 0 1766500 -389.36932 -389.36932 0.020342821 0.030567993 0.0061362553 0.024324213 -389.36932 0 1766600 -389.36932 -389.36932 0.00012183904 0.0020598169 -0.010689505 0.0089952049 -389.36932 0 1766700 -389.36932 -389.36932 1.1792599e-06 -3.9513953e-06 1.1252328e-05 -3.7631533e-06 -389.36932 0 1766800 -389.36932 -389.36932 -2.2895988e-09 -7.6391166e-08 -7.0457724e-08 1.3998009e-07 -389.36932 0 1766900 -389.36932 -389.36932 -1.1802243e-08 -1.5052074e-07 5.1729147e-08 6.3384865e-08 -389.36932 0 1766986 -389.36932 -389.36932 -8.9131554e-09 -6.4997726e-09 -7.0487663e-09 -1.3190927e-08 -389.36932 0 Loop time of 0.93973 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369109369 -389.369324593 -389.369324593 Force two-norm initial, final = 0.243952 2.07628e-11 Force max component initial, final = 0.23964 1.59013e-11 Final line search alpha, max atom move = 1 1.59013e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80904 | 0.80904 | 0.80904 | 0.0 | 86.09 Neigh | 0.018078 | 0.018078 | 0.018078 | 0.0 | 1.92 Comm | 0.026625 | 0.026625 | 0.026625 | 0.0 | 2.83 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.10 Other | | 0.08491 | | | 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: 19502 ave 19502 max 19502 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 = 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 : 1766986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766986 -389.37597 -389.37597 42.202984 -41.986225 26.130327 142.46485 -389.37597 0 1767000 -389.37606 -389.37606 3.2711235 -0.46422703 2.9334946 7.3441029 -389.37606 0 1767100 -389.37611 -389.37611 -0.39741178 -0.13760324 0.9858116 -2.0404437 -389.37611 0 1767200 -389.37611 -389.37611 -0.1635135 -0.16901327 -0.1366981 -0.18482913 -389.37611 0 1767300 -389.37611 -389.37611 -0.07539779 -0.18482638 0.085468141 -0.12683513 -389.37611 0 1767400 -389.37611 -389.37611 -0.0043572989 -0.0013340462 -0.004487033 -0.0072508174 -389.37611 0 1767500 -389.37611 -389.37611 -0.00014162411 -0.00019895518 -0.00015069628 -7.5220885e-05 -389.37611 0 1767600 -389.37611 -389.37611 -2.2510639e-06 -3.6104949e-06 1.8885188e-06 -5.0312157e-06 -389.37611 0 1767700 -389.37611 -389.37611 4.2146123e-06 4.8224782e-06 3.3123015e-06 4.5090571e-06 -389.37611 0 1767800 -389.37611 -389.37611 2.3650884e-08 -1.3211773e-07 7.6532113e-08 1.2653827e-07 -389.37611 0 1767871 -389.37611 -389.37611 -8.4173323e-09 -1.0934887e-08 -7.2937362e-09 -7.023374e-09 -389.37611 0 Loop time of 1.00618 on 1 procs for 885 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 = -389.375970702 -389.376107843 -389.376107843 Force two-norm initial, final = 0.184636 2.07555e-11 Force max component initial, final = 0.171779 1.31872e-11 Final line search alpha, max atom move = 1 1.31872e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85785 | 0.85785 | 0.85785 | 0.0 | 85.26 Neigh | 0.025981 | 0.025981 | 0.025981 | 0.0 | 2.58 Comm | 0.029325 | 0.029325 | 0.029325 | 0.0 | 2.91 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.10 Other | | 0.09184 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767871 -389.38877 -389.38877 15.695575 -65.250403 23.869746 88.467381 -389.38877 0 1767900 -389.38889 -389.38889 1.5862857 2.8773322 1.3874056 0.49411916 -389.38889 0 1768000 -389.38889 -389.38889 0.041935867 -0.16610524 -0.52120633 0.81311917 -389.38889 0 1768100 -389.38889 -389.38889 -0.0048585624 -0.029571379 0.005665194 0.0093304977 -389.38889 0 1768200 -389.38889 -389.38889 1.6649271e-06 0.00015720254 -2.5684492e-05 -0.00012652327 -389.38889 0 1768300 -389.38889 -389.38889 -7.5912317e-08 -9.583661e-08 -3.865089e-08 -9.3249452e-08 -389.38889 0 1768311 -389.38889 -389.38889 2.7993458e-08 3.4294109e-08 2.8934298e-08 2.0751966e-08 -389.38889 0 Loop time of 0.486512 on 1 procs for 440 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 = -389.388766478 -389.388892112 -389.388892112 Force two-norm initial, final = 0.141271 9.28451e-11 Force max component initial, final = 0.106678 4.13596e-11 Final line search alpha, max atom move = 1 4.13596e-11 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41847 | 0.41847 | 0.41847 | 0.0 | 86.01 Neigh | 0.0080874 | 0.0080874 | 0.0080874 | 0.0 | 1.66 Comm | 0.014245 | 0.014245 | 0.014245 | 0.0 | 2.93 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.10 Other | | 0.04509 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1768311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768311 -389.40517 -389.40517 -5.4383188 -79.936782 22.59723 41.024596 -389.40517 0 1768400 -389.40531 -389.40531 -0.088435353 0.051161446 -0.23585062 -0.080616887 -389.40531 0 1768500 -389.40531 -389.40531 -0.039463514 -0.086047929 -0.036785325 0.0044427127 -389.40531 0 1768600 -389.40531 -389.40531 -0.018984904 -0.019872991 -0.033337162 -0.0037445586 -389.40531 0 1768700 -389.40531 -389.40531 3.0815412e-05 -0.00020291792 0.00029028132 5.0828387e-06 -389.40531 0 1768800 -389.40531 -389.40531 1.1600373e-08 1.1263461e-07 1.4588252e-07 -2.2371601e-07 -389.40531 0 1768898 -389.40531 -389.40531 -4.0172915e-09 -1.344535e-09 -4.7688602e-09 -5.9384794e-09 -389.40531 0 Loop time of 0.641096 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405173959 -389.40530961 -389.40530961 Force two-norm initial, final = 0.119774 1.37326e-11 Force max component initial, final = 0.0963934 7.16047e-12 Final line search alpha, max atom move = 1 7.16047e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55816 | 0.55816 | 0.55816 | 0.0 | 87.06 Neigh | 0.0051162 | 0.0051162 | 0.0051162 | 0.0 | 0.80 Comm | 0.018147 | 0.018147 | 0.018147 | 0.0 | 2.83 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.10 Other | | 0.05893 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1768898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768898 -389.42217 -389.42217 -19.483383 -85.293556 23.197308 3.6460983 -389.42217 0 1768900 -389.42218 -389.42218 -13.211332 0.20776566 -21.139647 -18.702115 -389.42218 0 1769000 -389.4223 -389.4223 0.36417974 0.1630705 0.35693175 0.57253697 -389.4223 0 1769100 -389.4223 -389.4223 0.0030094236 -0.0087801897 0.028172668 -0.010364208 -389.4223 0 1769200 -389.4223 -389.4223 -0.0011092119 0.017670462 -0.0068139134 -0.014184184 -389.4223 0 1769300 -389.4223 -389.4223 4.4777366e-06 5.3594576e-05 -0.00013128023 9.1118865e-05 -389.4223 0 1769400 -389.4223 -389.4223 -6.2846813e-07 -1.1764834e-06 -1.9580628e-07 -5.1311473e-07 -389.4223 0 1769500 -389.4223 -389.4223 -1.9126808e-08 -1.772544e-08 -2.6508513e-08 -1.3146472e-08 -389.4223 0 1769565 -389.4223 -389.4223 -1.8878454e-08 -1.958382e-08 -4.5516047e-08 8.4645036e-09 -389.4223 0 Loop time of 0.70509 on 1 procs for 667 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 = -389.422172503 -389.422299895 -389.422299895 Force two-norm initial, final = 0.11428 6.19558e-11 Force max component initial, final = 0.102852 5.488e-11 Final line search alpha, max atom move = 1 5.488e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61298 | 0.61298 | 0.61298 | 0.0 | 86.94 Neigh | 0.0067434 | 0.0067434 | 0.0067434 | 0.0 | 0.96 Comm | 0.019812 | 0.019812 | 0.019812 | 0.0 | 2.81 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.09 Other | | 0.06473 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 1769565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769565 -389.43614 -389.43614 -22.53476 -77.929869 27.552296 -17.226706 -389.43614 0 1769600 -389.43622 -389.43622 3.0970381 4.6214307 4.6387278 0.030955766 -389.43622 0 1769700 -389.43622 -389.43622 0.029360587 -0.17864471 0.048412344 0.21831412 -389.43622 0 1769800 -389.43622 -389.43622 0.022924979 0.02207086 0.027131527 0.019572549 -389.43622 0 1769900 -389.43622 -389.43622 0.0026029965 -0.0034098963 0.010393663 0.00082522272 -389.43622 0 1770000 -389.43622 -389.43622 -2.0472171e-07 -1.2291936e-06 5.0124812e-07 1.1378031e-07 -389.43622 0 1770084 -389.43622 -389.43622 -7.1638138e-09 -1.8133102e-08 1.4971473e-08 -1.8329812e-08 -389.43622 0 Loop time of 0.560218 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436137861 -389.43622111 -389.43622111 Force two-norm initial, final = 0.106622 3.6449e-11 Force max component initial, final = 0.0939688 2.21016e-11 Final line search alpha, max atom move = 1 2.21016e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49158 | 0.49158 | 0.49158 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015692 | 0.015692 | 0.015692 | 0.0 | 2.80 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.10 Other | | 0.05226 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770084 -389.44315 -389.44315 -13.878897 -59.071528 36.062022 -18.627184 -389.44315 0 1770100 -389.44317 -389.44317 -0.19571413 -0.40951114 0.71440955 -0.89204081 -389.44317 0 1770200 -389.44317 -389.44317 -0.00010551607 0.0050059975 -0.0012545927 -0.0040679531 -389.44317 0 1770300 -389.44317 -389.44317 0.0088994096 0.0071091584 0.014440428 0.0051486425 -389.44317 0 1770400 -389.44317 -389.44317 0.0001735684 0.00054378941 -7.6818294e-05 5.3734091e-05 -389.44317 0 1770500 -389.44317 -389.44317 -5.1517861e-07 -6.3494608e-07 -6.3585916e-07 -2.747306e-07 -389.44317 0 1770600 -389.44317 -389.44317 1.2760364e-08 1.5030357e-08 4.5851253e-08 -2.2600517e-08 -389.44317 0 1770632 -389.44317 -389.44317 -2.2766504e-08 -2.1440161e-08 -2.2178988e-08 -2.4680362e-08 -389.44317 0 Loop time of 0.568636 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443147595 -389.443171612 -389.443171612 Force two-norm initial, final = 0.0877098 4.80867e-11 Force max component initial, final = 0.0712265 2.97585e-11 Final line search alpha, max atom move = 1 2.97585e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49782 | 0.49782 | 0.49782 | 0.0 | 87.55 Neigh | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 0.33 Comm | 0.016026 | 0.016026 | 0.016026 | 0.0 | 2.82 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.11 Other | | 0.05218 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1770632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770632 -389.43941 -389.43941 4.9738329 -33.48916 48.91872 -0.50806039 -389.43941 0 1770700 -389.43942 -389.43942 -0.0046698692 -0.042382502 -0.079256743 0.10762964 -389.43942 0 1770800 -389.43942 -389.43942 -0.01180749 -0.011490209 -0.012544931 -0.011387329 -389.43942 0 1770900 -389.43942 -389.43942 -1.6983277e-06 2.5027636e-05 8.5036147e-06 -3.8626233e-05 -389.43942 0 1771000 -389.43942 -389.43942 -9.4768728e-06 -7.92216e-06 -1.0934194e-05 -9.5742643e-06 -389.43942 0 1771076 -389.43942 -389.43942 1.4161999e-08 1.5732699e-08 2.635911e-08 3.9418886e-10 -389.43942 0 Loop time of 0.493545 on 1 procs for 444 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439406582 -389.439415485 -389.439415485 Force two-norm initial, final = 0.0720172 3.76761e-11 Force max component initial, final = 0.0589832 3.178e-11 Final line search alpha, max atom move = 1 3.178e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43176 | 0.43176 | 0.43176 | 0.0 | 87.48 Neigh | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.24 Comm | 0.013794 | 0.013794 | 0.013794 | 0.0 | 2.79 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.10 Other | | 0.04623 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1771076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771076 -389.42176 -389.42176 31.750045 -7.2031951 66.01435 36.43898 -389.42176 0 1771100 -389.42189 -389.42189 0.53376369 2.8901361 -2.6986005 1.4097555 -389.42189 0 1771200 -389.42189 -389.42189 -0.1685849 0.13887499 -0.97536195 0.33073226 -389.42189 0 1771300 -389.42189 -389.42189 0.71145758 0.58596757 0.91454571 0.63385946 -389.42189 0 1771400 -389.42189 -389.42189 -0.084601812 -0.31449266 -0.11339734 0.17408456 -389.42189 0 1771500 -389.42189 -389.42189 0.00031957874 0.00050364301 0.00031503787 0.00014005534 -389.42189 0 1771600 -389.42189 -389.42189 0.00022604332 0.00015574067 0.00026040194 0.00026198735 -389.42189 0 1771625 -389.42189 -389.42189 -5.568885e-06 -1.1357785e-05 2.0985313e-06 -7.4474017e-06 -389.42189 0 Loop time of 0.571839 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421764623 -389.421890505 -389.421890505 Force two-norm initial, final = 0.0990809 1.7694e-08 Force max component initial, final = 0.0795967 1.36962e-08 Final line search alpha, max atom move = 1 1.36962e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50028 | 0.50028 | 0.50028 | 0.0 | 87.49 Neigh | 0.0023715 | 0.0023715 | 0.0023715 | 0.0 | 0.41 Comm | 0.016053 | 0.016053 | 0.016053 | 0.0 | 2.81 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.10 Other | | 0.05245 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771625 -389.38826 -389.38826 63.402184 12.760973 86.707726 90.737852 -389.38826 0 1771700 -389.38874 -389.38874 -0.85617345 0.18011894 -1.3340813 -1.414558 -389.38874 0 1771800 -389.38875 -389.38875 -0.093615736 -0.033380916 -0.19573749 -0.051728805 -389.38875 0 1771900 -389.38875 -389.38875 -0.045878018 -0.054620331 -0.061639137 -0.021374586 -389.38875 0 1772000 -389.38875 -389.38875 -0.080144496 -0.078151661 -0.088790291 -0.073491536 -389.38875 0 1772100 -389.38875 -389.38875 -0.0037327286 -0.0041331956 -0.0024588023 -0.0046061879 -389.38875 0 1772200 -389.38875 -389.38875 -4.3894699e-05 -5.6949182e-05 3.5882059e-05 -0.00011061697 -389.38875 0 1772300 -389.38875 -389.38875 2.7434833e-08 -1.2607165e-06 3.0739941e-06 -1.730973e-06 -389.38875 0 1772400 -389.38875 -389.38875 -2.4028885e-09 1.9665857e-08 -2.2394575e-08 -4.4799471e-09 -389.38875 0 1772438 -389.38875 -389.38875 4.0352399e-09 1.7576074e-08 -2.7238912e-08 2.1768558e-08 -389.38875 0 Loop time of 0.868502 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388264961 -389.38874879 -389.38874879 Force two-norm initial, final = 0.168642 4.80269e-11 Force max component initial, final = 0.109413 3.28453e-11 Final line search alpha, max atom move = 1 3.28453e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74634 | 0.74634 | 0.74634 | 0.0 | 85.93 Neigh | 0.017298 | 0.017298 | 0.017298 | 0.0 | 1.99 Comm | 0.025122 | 0.025122 | 0.025122 | 0.0 | 2.89 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.10 Other | | 0.07873 | | | 9.07 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 = 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 : 1772438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772438 -389.33865 -389.33865 98.939088 24.635767 109.89638 162.28512 -389.33865 0 1772500 -389.33985 -389.33985 11.261618 26.189617 -1.5442486 9.1394864 -389.33985 0 1772600 -389.33986 -389.33986 -0.86885331 -1.2498857 -0.077080191 -1.279594 -389.33986 0 1772700 -389.33986 -389.33986 -0.17914421 -0.35619202 -0.12698527 -0.05425535 -389.33986 0 1772800 -389.33986 -389.33986 -0.021451126 0.063614601 -0.033981463 -0.093986516 -389.33986 0 1772900 -389.33986 -389.33986 -0.0051778264 -0.0056517315 -0.0048794457 -0.005002302 -389.33986 0 1773000 -389.33986 -389.33986 2.8680705e-08 2.3934327e-06 -2.1210426e-06 -1.8634796e-07 -389.33986 0 1773100 -389.33986 -389.33986 9.7497737e-09 3.4497249e-08 -7.3168708e-09 2.0689429e-09 -389.33986 0 1773148 -389.33986 -389.33986 -2.3283684e-09 -2.3425651e-09 -2.1822665e-09 -2.4602734e-09 -389.33986 0 Loop time of 0.775797 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338653219 -389.339864904 -389.339864904 Force two-norm initial, final = 0.262529 7.61226e-12 Force max component initial, final = 0.195708 2.96703e-12 Final line search alpha, max atom move = 1 2.96703e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66696 | 0.66696 | 0.66696 | 0.0 | 85.97 Neigh | 0.014655 | 0.014655 | 0.014655 | 0.0 | 1.89 Comm | 0.022554 | 0.022554 | 0.022554 | 0.0 | 2.91 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.09 Other | | 0.07075 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1773148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773148 -389.27492 -389.27492 145.4388 48.639639 134.60999 253.06677 -389.27492 0 1773200 -389.27733 -389.27733 0.2592621 -4.0227304 -0.0018310721 4.8023477 -389.27733 0 1773300 -389.2774 -389.2774 0.92104496 2.1645149 5.3767916 -4.7781716 -389.2774 0 1773400 -389.2774 -389.2774 0.21239805 -0.21923327 0.19202259 0.66440484 -389.2774 0 1773500 -389.2774 -389.2774 -0.16111801 -0.56872233 -0.14105906 0.22642735 -389.2774 0 1773600 -389.2774 -389.2774 -0.026380242 -0.016918864 -0.039822783 -0.022399078 -389.2774 0 1773700 -389.2774 -389.2774 -0.00027026814 -0.00030032309 -0.00024957303 -0.00026090829 -389.2774 0 1773800 -389.2774 -389.2774 -9.0720658e-07 -1.7975006e-07 -1.0390091e-06 -1.5028606e-06 -389.2774 0 1773900 -389.2774 -389.2774 6.5838239e-08 6.2480232e-08 7.3893503e-08 6.1140982e-08 -389.2774 0 1773980 -389.2774 -389.2774 -1.2284348e-09 -1.5674516e-09 -9.8385279e-10 -1.1340002e-09 -389.2774 0 Loop time of 0.903093 on 1 procs for 832 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274921532 -389.277404042 -389.277404042 Force two-norm initial, final = 0.38138 6.33475e-12 Force max component initial, final = 0.305245 1.89153e-12 Final line search alpha, max atom move = 1 1.89153e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77089 | 0.77089 | 0.77089 | 0.0 | 85.36 Neigh | 0.024983 | 0.024983 | 0.024983 | 0.0 | 2.77 Comm | 0.02607 | 0.02607 | 0.02607 | 0.0 | 2.89 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.10 Other | | 0.08007 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1773980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773980 -389.20194 -389.20194 203.00853 92.794904 158.65275 357.57794 -389.20194 0 1774000 -389.20592 -389.20592 -62.324798 11.843194 -57.765826 -141.05176 -389.20592 0 1774100 -389.20635 -389.20635 -7.2925365 -9.1507168 -6.7471755 -5.9797172 -389.20635 0 1774200 -389.20636 -389.20636 -3.4088637 -2.7431771 -3.153501 -4.3299131 -389.20636 0 1774300 -389.20636 -389.20636 -1.2537975 -1.3351973 -0.77456352 -1.6516317 -389.20636 0 1774400 -389.20637 -389.20637 -0.21549592 -0.12596477 0.053327271 -0.57385026 -389.20637 0 1774500 -389.20637 -389.20637 -0.37806646 -0.73332973 0.19008629 -0.59095594 -389.20637 0 1774600 -389.20637 -389.20637 -0.037442151 0.036899739 -0.057934551 -0.09129164 -389.20637 0 1774700 -389.20637 -389.20637 -0.00092436857 -0.0059385769 0.00078663073 0.0023788404 -389.20637 0 1774800 -389.20637 -389.20637 -0.0001458195 -0.000280772 0.00045896639 -0.00061565288 -389.20637 0 1774900 -389.20637 -389.20637 3.0351009e-05 3.9294781e-05 3.1649677e-05 2.0108571e-05 -389.20637 0 1775000 -389.20637 -389.20637 4.4817205e-06 4.9636449e-06 3.1984696e-06 5.2830469e-06 -389.20637 0 1775100 -389.20637 -389.20637 -1.0466385e-07 -1.5875415e-07 -1.709074e-07 1.5669996e-08 -389.20637 0 1775173 -389.20637 -389.20637 8.5038316e-10 3.1833357e-09 -1.2221423e-09 5.8995603e-10 -389.20637 0 Loop time of 1.34028 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 = -389.20193715 -389.206368714 -389.206368714 Force two-norm initial, final = 0.520511 5.94482e-12 Force max component initial, final = 0.431435 3.84332e-12 Final line search alpha, max atom move = 1 3.84332e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1408 | 1.1408 | 1.1408 | 0.0 | 85.12 Neigh | 0.03806 | 0.03806 | 0.03806 | 0.0 | 2.84 Comm | 0.038768 | 0.038768 | 0.038768 | 0.0 | 2.89 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.09 Other | | 0.1212 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775173 -389.12758 -389.12758 265.40236 152.74861 178.37333 465.08513 -389.12758 0 1775200 -389.13367 -389.13367 -10.516277 -8.6147485 -4.0737158 -18.860365 -389.13367 0 1775300 -389.13457 -389.13457 -6.0064965 -10.349142 -6.7454961 -0.92485142 -389.13457 0 1775400 -389.13458 -389.13458 -0.082637479 -0.062955478 -0.090454002 -0.094502958 -389.13458 0 1775500 -389.13458 -389.13458 -0.46661543 -0.50185939 -1.2107788 0.31279188 -389.13458 0 1775600 -389.13458 -389.13458 -0.0046806479 0.0048012929 -0.0082122929 -0.010630944 -389.13458 0 1775700 -389.13458 -389.13458 0.0022283171 0.0016648827 0.0025352231 0.0024848454 -389.13458 0 1775800 -389.13458 -389.13458 -5.6811045e-06 2.1738253e-05 -1.7828037e-05 -2.095353e-05 -389.13458 0 1775900 -389.13458 -389.13458 -1.6900762e-07 -1.849234e-07 -1.4010461e-07 -1.8199484e-07 -389.13458 0 1775951 -389.13458 -389.13458 -9.6662482e-09 -7.5479206e-09 -1.0192972e-08 -1.1257852e-08 -389.13458 0 Loop time of 0.873325 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.127578051 -389.134580683 -389.134580683 Force two-norm initial, final = 0.667 3.78529e-11 Force max component initial, final = 0.5614 1.35893e-11 Final line search alpha, max atom move = 1 1.35893e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72874 | 0.72874 | 0.72874 | 0.0 | 83.44 Neigh | 0.040977 | 0.040977 | 0.040977 | 0.0 | 4.69 Comm | 0.026412 | 0.026412 | 0.026412 | 0.0 | 3.02 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.09 Other | | 0.07626 | | | 8.73 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: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 1775951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775951 -389.06185 -389.06185 324.25218 222.15843 189.39002 561.2081 -389.06185 0 1776000 -389.07113 -389.07113 -6.7992824 -7.949491 -9.8023082 -2.6460481 -389.07113 0 1776100 -389.07157 -389.07157 -4.0440303 -5.6649706 -2.6342195 -3.8329007 -389.07157 0 1776200 -389.07158 -389.07158 -0.28082431 0.22901862 -0.80572892 -0.26576264 -389.07158 0 1776300 -389.07158 -389.07158 -0.41154631 -0.5349864 -0.40465204 -0.29500048 -389.07158 0 1776400 -389.07158 -389.07158 -0.037288759 -0.027614086 -0.062088795 -0.022163395 -389.07158 0 1776500 -389.07158 -389.07158 9.6214363e-05 0.00063300451 5.1623971e-05 -0.0003959854 -389.07158 0 1776600 -389.07158 -389.07158 3.6000905e-06 2.8975472e-06 4.089941e-06 3.8127832e-06 -389.07158 0 1776695 -389.07158 -389.07158 2.5122111e-08 3.1507248e-08 1.4585282e-08 2.9273802e-08 -389.07158 0 Loop time of 0.834661 on 1 procs for 744 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 = -389.061851407 -389.071583749 -389.071583749 Force two-norm initial, final = 0.80229 8.47244e-11 Force max component initial, final = 0.677853 3.80908e-11 Final line search alpha, max atom move = 1 3.80908e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68436 | 0.68436 | 0.68436 | 0.0 | 81.99 Neigh | 0.053172 | 0.053172 | 0.053172 | 0.0 | 6.37 Comm | 0.025417 | 0.025417 | 0.025417 | 0.0 | 3.05 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.09 Other | | 0.07081 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 115 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 : 1776695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776695 -389.01447 -389.01447 368.51109 290.07659 187.60091 627.85579 -389.01447 0 1776700 -389.02091 -389.02091 -130.79533 -116.44438 -203.27824 -72.663379 -389.02091 0 1776800 -389.02601 -389.02601 -5.528176 2.439038 -10.692487 -8.3310792 -389.02601 0 1776900 -389.02604 -389.02604 -0.51987751 0.2207818 -0.8714797 -0.90893462 -389.02604 0 1777000 -389.02604 -389.02604 -1.2126017 -1.8020743 -0.88286132 -0.95286945 -389.02604 0 1777100 -389.02604 -389.02604 0.82625722 0.94866484 0.85165477 0.67845206 -389.02604 0 1777200 -389.02604 -389.02604 0.028554171 0.0029592723 0.047436811 0.03526643 -389.02604 0 1777300 -389.02604 -389.02604 0.00067270198 -0.00024489714 0.0017767531 0.00048625003 -389.02604 0 1777400 -389.02604 -389.02604 -1.2197852e-07 2.2624157e-06 -7.2971844e-07 -1.8986328e-06 -389.02604 0 1777457 -389.02604 -389.02604 3.3201089e-06 3.791036e-06 3.7269447e-06 2.442346e-06 -389.02604 0 Loop time of 0.832599 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014469854 -389.026043868 -389.026043868 Force two-norm initial, final = 0.901754 7.25023e-09 Force max component initial, final = 0.758961 4.58693e-09 Final line search alpha, max atom move = 1 4.58693e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70405 | 0.70405 | 0.70405 | 0.0 | 84.56 Neigh | 0.0288 | 0.0288 | 0.0288 | 0.0 | 3.46 Comm | 0.024402 | 0.024402 | 0.024402 | 0.0 | 2.93 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.09 Other | | 0.07438 | | | 8.93 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: 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 = 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 : 1777457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777457 -388.99092 -388.99092 386.37041 340.77052 171.1994 647.14131 -388.99092 0 1777500 -389.00106 -389.00106 -56.209691 -89.37882 -14.983084 -64.26717 -389.00106 0 1777600 -389.00224 -389.00224 4.3709462 2.7858869 5.3733792 4.9535726 -389.00224 0 1777700 -389.00227 -389.00227 -8.8834643 -8.6183421 -12.440414 -5.5916368 -389.00227 0 1777800 -389.00227 -389.00227 -1.5657256 -1.1142564 -1.3886131 -2.1943074 -389.00227 0 1777900 -389.00228 -389.00228 0.025193773 -0.013892768 0.14877623 -0.059302143 -389.00228 0 1778000 -389.00228 -389.00228 -0.0029622572 -0.0010833844 -0.00094940761 -0.0068539796 -389.00228 0 1778100 -389.00228 -389.00228 -0.003624032 -0.003077526 -0.001474667 -0.006319903 -389.00228 0 1778200 -389.00228 -389.00228 -1.0132331e-06 5.9789304e-05 2.1710516e-05 -8.4539519e-05 -389.00228 0 1778300 -389.00228 -389.00228 -4.1592531e-08 -5.0223333e-08 -3.1013219e-08 -4.354104e-08 -389.00228 0 1778393 -389.00228 -389.00228 1.5772543e-08 4.7703937e-09 2.5690138e-08 1.6857096e-08 -389.00228 0 Loop time of 1.04961 on 1 procs for 936 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 = -388.990918309 -389.002275404 -389.002275404 Force two-norm initial, final = 0.939161 4.003e-11 Force max component initial, final = 0.782999 3.11155e-11 Final line search alpha, max atom move = 1 3.11155e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86349 | 0.86349 | 0.86349 | 0.0 | 82.27 Neigh | 0.061763 | 0.061763 | 0.061763 | 0.0 | 5.88 Comm | 0.03214 | 0.03214 | 0.03214 | 0.0 | 3.06 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.09 Other | | 0.09107 | | | 8.68 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: 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 = 127 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 : 1778393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778393 -388.98942 -388.98942 371.66732 360.1369 142.92126 611.94378 -388.98942 0 1778400 -388.99438 -388.99438 -29.971962 -85.600763 40.627652 -44.942775 -388.99438 0 1778500 -388.99834 -388.99834 30.534105 -25.8754 50.864628 66.613086 -388.99834 0 1778600 -388.99848 -388.99848 -1.431939 -1.7214962 -1.1505424 -1.4237785 -388.99848 0 1778700 -388.99848 -388.99848 -1.6043048 -2.0174708 -1.4912697 -1.3041739 -388.99848 0 1778800 -388.99848 -388.99848 1.0172388 1.5241841 1.0081299 0.51940238 -388.99848 0 1778900 -388.99848 -388.99848 0.17332323 0.12897578 0.24250776 0.14848615 -388.99848 0 1779000 -388.99848 -388.99848 0.081005153 0.018432299 0.071750018 0.15283314 -388.99848 0 1779100 -388.99848 -388.99848 0.0090383234 0.03877561 0.033713948 -0.045374588 -388.99848 0 1779148 -388.99848 -388.99848 0.0047257911 0.0065552269 -0.00012909538 0.0077512418 -388.99848 0 Loop time of 0.846588 on 1 procs for 755 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989423412 -388.99847822 -388.99847822 Force two-norm initial, final = 0.901049 1.45359e-05 Force max component initial, final = 0.741109 9.38753e-06 Final line search alpha, max atom move = 1 9.38753e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68739 | 0.68739 | 0.68739 | 0.0 | 81.20 Neigh | 0.059387 | 0.059387 | 0.059387 | 0.0 | 7.01 Comm | 0.026455 | 0.026455 | 0.026455 | 0.0 | 3.12 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.09 Other | | 0.07244 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779148 -389.00256 -389.00256 328.64635 344.26657 109.08319 532.58929 -389.00256 0 1779200 -389.00834 -389.00834 -6.3292793 23.455848 -36.980084 -5.4636012 -389.00834 0 1779300 -389.00854 -389.00854 0.10225707 0.71557157 -0.59655238 0.18775201 -389.00854 0 1779400 -389.00855 -389.00855 1.39911 1.579437 0.83617886 1.7817142 -389.00855 0 1779500 -389.00855 -389.00855 0.19916005 -0.37076492 5.1181999 -4.1499548 -389.00855 0 1779600 -389.00855 -389.00855 -0.048605254 0.29987043 -0.30019872 -0.14548747 -389.00855 0 1779700 -389.00855 -389.00855 -0.04503785 0.033664313 -0.081468596 -0.087309268 -389.00855 0 1779800 -389.00855 -389.00855 0.050849295 0.046743006 0.038104679 0.067700199 -389.00855 0 1779900 -389.00855 -389.00855 -0.00037881849 -7.531281e-05 -8.0192754e-05 -0.0009809499 -389.00855 0 1780000 -389.00855 -389.00855 1.5119416e-09 -2.127185e-08 2.1057382e-08 4.7502931e-09 -389.00855 0 1780100 -389.00855 -389.00855 9.0243707e-09 1.1866018e-08 2.6829354e-08 -1.162226e-08 -389.00855 0 1780200 -389.00855 -389.00855 -4.3700043e-09 -3.4460062e-09 -1.0316081e-08 6.5207444e-10 -389.00855 0 1780270 -389.00855 -389.00855 2.4659589e-09 5.9717607e-09 5.1867193e-10 9.07444e-10 -389.00855 0 Loop time of 1.2469 on 1 procs for 1122 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 = -389.002557871 -389.008550137 -389.008550137 Force two-norm initial, final = 0.797546 7.54894e-12 Force max component initial, final = 0.645543 7.24144e-12 Final line search alpha, max atom move = 1 7.24144e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0604 | 1.0604 | 1.0604 | 0.0 | 85.04 Neigh | 0.033339 | 0.033339 | 0.033339 | 0.0 | 2.67 Comm | 0.036997 | 0.036997 | 0.036997 | 0.0 | 2.97 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.02 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.10 Other | | 0.1147 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 66 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780270 -389.02198 -389.02198 267.49495 299.64971 75.42067 427.41448 -389.02198 0 1780300 -389.0251 -389.0251 -9.2105754 -11.937376 -5.6055513 -10.088799 -389.0251 0 1780400 -389.02535 -389.02535 -7.7260022 -6.9822586 -6.4063502 -9.7893979 -389.02535 0 1780500 -389.02536 -389.02536 -2.939957 -3.9030109 -3.6667316 -1.2501283 -389.02536 0 1780600 -389.02537 -389.02537 -1.6874521 -0.8661321 -1.8354899 -2.3607345 -389.02537 0 1780700 -389.02537 -389.02537 -1.0091769 -0.61331276 -0.75932193 -1.6548961 -389.02537 0 1780800 -389.02537 -389.02537 0.02181712 0.016891065 0.062430024 -0.01386973 -389.02537 0 1780900 -389.02537 -389.02537 0.033036575 0.036040949 0.017761128 0.045307649 -389.02537 0 1781000 -389.02537 -389.02537 -0.010211973 0.0062459108 -0.012472699 -0.02440913 -389.02537 0 1781100 -389.02537 -389.02537 -3.1328125e-06 1.2758592e-06 9.9564079e-05 -0.00011023838 -389.02537 0 1781200 -389.02537 -389.02537 -3.5717429e-09 -5.2429103e-08 1.5002099e-08 2.6711776e-08 -389.02537 0 1781300 -389.02537 -389.02537 1.5399204e-08 1.6284797e-08 1.9007893e-08 1.0904923e-08 -389.02537 0 1781356 -389.02537 -389.02537 1.243855e-09 -8.5638513e-09 -4.3575367e-09 1.6652953e-08 -389.02537 0 Loop time of 1.18905 on 1 procs for 1086 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.021981104 -389.025368686 -389.025368686 Force two-norm initial, final = 0.651975 2.70628e-11 Force max component initial, final = 0.518408 2.01987e-11 Final line search alpha, max atom move = 1 2.01987e-11 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0083 | 1.0083 | 1.0083 | 0.0 | 84.80 Neigh | 0.038263 | 0.038263 | 0.038263 | 0.0 | 3.22 Comm | 0.035006 | 0.035006 | 0.035006 | 0.0 | 2.94 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.09 Other | | 0.1061 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1781356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781356 -389.04118 -389.04118 196.55366 235.10969 44.618034 309.93325 -389.04118 0 1781400 -389.04268 -389.04268 3.2820727 17.47329 -7.7362562 0.10918473 -389.04268 0 1781500 -389.04279 -389.04279 0.24353017 0.37793131 0.51996469 -0.1673055 -389.04279 0 1781600 -389.04279 -389.04279 0.53160137 0.35189179 0.85240396 0.39050836 -389.04279 0 1781700 -389.04279 -389.04279 0.10103728 0.10229733 -0.10649334 0.30730787 -389.04279 0 1781800 -389.04279 -389.04279 0.024899918 0.0064389802 -0.05120454 0.11946531 -389.04279 0 1781900 -389.04279 -389.04279 4.4227278e-05 0.00038902936 0.0011620061 -0.0014183537 -389.04279 0 1782000 -389.04279 -389.04279 9.2050629e-06 3.9054831e-05 -3.5060186e-05 2.3620545e-05 -389.04279 0 1782062 -389.04279 -389.04279 7.6890676e-09 4.9710885e-08 -1.4197301e-08 -1.244638e-08 -389.04279 0 Loop time of 0.763086 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.041176222 -389.0427886 -389.0427886 Force two-norm initial, final = 0.48324 5.20718e-10 Force max component initial, final = 0.376099 1.40183e-10 Final line search alpha, max atom move = 0.5 7.00916e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6413 | 0.6413 | 0.6413 | 0.0 | 84.04 Neigh | 0.030443 | 0.030443 | 0.030443 | 0.0 | 3.99 Comm | 0.022662 | 0.022662 | 0.022662 | 0.0 | 2.97 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.11 Other | | 0.06773 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19374 ave 19374 max 19374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19374 Ave neighs/atom = 167.017 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 : 1782062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782062 -389.05567 -389.05567 123.40309 160.61909 17.656055 191.93412 -389.05567 0 1782100 -389.05623 -389.05623 17.623615 18.98541 20.182108 13.703327 -389.05623 0 1782200 -389.05625 -389.05625 -1.4901805 -0.081401136 -3.8511478 -0.53799267 -389.05625 0 1782300 -389.05625 -389.05625 -1.4097408 -0.83428879 -1.5211589 -1.8737748 -389.05625 0 1782400 -389.05625 -389.05625 -0.49199833 -0.8570182 -0.43359545 -0.18538135 -389.05625 0 1782500 -389.05625 -389.05625 -0.0047988491 -0.0075297125 -0.070630222 0.063763388 -389.05625 0 1782600 -389.05625 -389.05625 -0.019788202 -0.022279285 -0.020928 -0.016157321 -389.05625 0 1782700 -389.05625 -389.05625 -0.00084195538 -0.00047091213 -0.00031875214 -0.0017362019 -389.05625 0 1782800 -389.05625 -389.05625 -8.1945266e-06 -1.1779371e-06 -4.8147482e-06 -1.8590895e-05 -389.05625 0 1782900 -389.05625 -389.05625 1.6176631e-08 1.3059724e-08 3.1134173e-08 4.3359953e-09 -389.05625 0 1782940 -389.05625 -389.05625 4.0881178e-08 -7.519578e-10 2.4100722e-08 9.9294769e-08 -389.05625 0 Loop time of 0.917521 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 = -389.055666688 -389.056254641 -389.056254641 Force two-norm initial, final = 0.309268 1.31327e-10 Force max component initial, final = 0.232986 1.20535e-10 Final line search alpha, max atom move = 1 1.20535e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79301 | 0.79301 | 0.79301 | 0.0 | 86.43 Neigh | 0.013639 | 0.013639 | 0.013639 | 0.0 | 1.49 Comm | 0.02619 | 0.02619 | 0.02619 | 0.0 | 2.85 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.10 Other | | 0.08356 | | | 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: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 166.81 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 : 1782940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782940 -389.06278 -389.06278 53.891594 84.713791 -5.8036952 82.764686 -389.06278 0 1783000 -389.06289 -389.06289 -1.4338081 -3.271165 -1.6711278 0.64086852 -389.06289 0 1783100 -389.06289 -389.06289 0.98758712 1.1211071 -0.35670033 2.1983546 -389.06289 0 1783200 -389.06289 -389.06289 0.59057448 0.22438058 0.079872981 1.4674699 -389.06289 0 1783300 -389.06289 -389.06289 0.17522239 0.13002767 -0.18153914 0.57717863 -389.06289 0 1783380 -389.06289 -389.06289 0.021627746 0.026078087 0.019143198 0.019661953 -389.06289 0 Loop time of 0.494799 on 1 procs for 440 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 = -389.062779962 -389.062888956 -389.062888956 Force two-norm initial, final = 0.145799 4.73047e-05 Force max component initial, final = 0.102853 3.16622e-05 Final line search alpha, max atom move = 1 3.16622e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41965 | 0.41965 | 0.41965 | 0.0 | 84.81 Neigh | 0.015157 | 0.015157 | 0.015157 | 0.0 | 3.06 Comm | 0.014509 | 0.014509 | 0.014509 | 0.0 | 2.93 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.09 Other | | 0.04491 | | | 9.08 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: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 166.81 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 : 1783380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783380 -389.06134 -389.06134 -12.85185 8.8393558 -27.390857 -20.00405 -389.06134 0 1783400 -389.06135 -389.06135 -1.6038223 -3.9966968 -1.9552153 1.1404451 -389.06135 0 1783500 -389.06135 -389.06135 -0.54447206 -0.10562713 -1.129579 -0.39821008 -389.06135 0 1783600 -389.06135 -389.06135 -0.071747601 -0.14570413 -0.038321464 -0.031217212 -389.06135 0 1783700 -389.06135 -389.06135 -0.036157368 -0.013913449 -0.057681724 -0.036876931 -389.06135 0 1783800 -389.06135 -389.06135 9.5755539e-05 -0.0034756435 -0.00059816788 0.004361078 -389.06135 0 1783900 -389.06135 -389.06135 3.0936914e-06 5.0063475e-05 -2.848352e-05 -1.2298881e-05 -389.06135 0 1784000 -389.06135 -389.06135 1.114654e-08 -1.2719644e-08 7.6397225e-08 -3.0237961e-08 -389.06135 0 1784100 -389.06135 -389.06135 1.1583422e-09 -1.472645e-09 1.1109947e-09 3.8366769e-09 -389.06135 0 1784159 -389.06135 -389.06135 -4.1500579e-09 -9.9057126e-09 4.891028e-09 -7.4354893e-09 -389.06135 0 Loop time of 0.833787 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.061341335 -389.061348175 -389.061348175 Force two-norm initial, final = 0.0429224 1.7401e-11 Force max component initial, final = 0.0332586 1.20272e-11 Final line search alpha, max atom move = 1 1.20272e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72789 | 0.72789 | 0.72789 | 0.0 | 87.30 Neigh | 0.0019243 | 0.0019243 | 0.0019243 | 0.0 | 0.23 Comm | 0.023753 | 0.023753 | 0.023753 | 0.0 | 2.85 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.11 Other | | 0.07919 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1784159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784159 -389.05148 -389.05148 -78.866203 -66.902434 -48.899533 -120.79664 -389.05148 0 1784200 -389.05169 -389.05169 5.3253822 3.4414057 7.5438879 4.9908531 -389.05169 0 1784300 -389.05171 -389.05171 0.2740778 1.0540721 -0.26356351 0.03172479 -389.05171 0 1784400 -389.05171 -389.05171 0.1458624 -0.029708235 -0.014279687 0.48157514 -389.05171 0 1784500 -389.05171 -389.05171 0.12583514 0.069189984 0.24538118 0.062934258 -389.05171 0 1784600 -389.05171 -389.05171 0.26134805 0.2009386 0.31617995 0.2669256 -389.05171 0 1784700 -389.05171 -389.05171 0.038304945 -0.033303222 0.102629 0.04558906 -389.05171 0 1784800 -389.05171 -389.05171 0.0003652481 -0.0054841521 0.0086590525 -0.0020791561 -389.05171 0 1784900 -389.05171 -389.05171 0.0060962023 0.0097752329 0.0022715418 0.0062418321 -389.05171 0 1785000 -389.05171 -389.05171 4.2836707e-07 -4.5420709e-06 -1.2051724e-06 7.0323445e-06 -389.05171 0 1785100 -389.05171 -389.05171 -1.882881e-08 -1.8256124e-08 -1.0507628e-08 -2.7722677e-08 -389.05171 0 1785177 -389.05171 -389.05171 1.3157455e-09 2.2184827e-09 1.2635429e-09 4.6521085e-10 -389.05171 0 Loop time of 1.10081 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051481134 -389.051713783 -389.051713783 Force two-norm initial, final = 0.181009 5.09813e-12 Force max component initial, final = 0.146671 2.69339e-12 Final line search alpha, max atom move = 1 2.69339e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95075 | 0.95075 | 0.95075 | 0.0 | 86.37 Neigh | 0.013879 | 0.013879 | 0.013879 | 0.0 | 1.26 Comm | 0.032035 | 0.032035 | 0.032035 | 0.0 | 2.91 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.11 Other | | 0.1028 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1785177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785177 -389.03468 -389.03468 -146.12142 -142.32616 -72.009977 -224.02813 -389.03468 0 1785200 -389.03543 -389.03543 25.68282 20.968944 33.338074 22.741443 -389.03543 0 1785300 -389.03553 -389.03553 1.8210725 2.153925 2.4343927 0.87489973 -389.03553 0 1785400 -389.03553 -389.03553 1.6582787 0.32469912 1.104349 3.545788 -389.03553 0 1785500 -389.03553 -389.03553 0.96765521 1.5928115 0.7991838 0.51097034 -389.03553 0 1785600 -389.03553 -389.03553 0.043880606 0.11617952 0.087050744 -0.071588447 -389.03553 0 1785700 -389.03553 -389.03553 0.019310936 0.022236484 0.039780655 -0.0040843298 -389.03553 0 1785800 -389.03553 -389.03553 -0.00021481096 -0.0018169539 0.0035442445 -0.0023717235 -389.03553 0 1785900 -389.03553 -389.03553 -6.7568344e-08 -9.3778305e-07 5.847938e-07 1.5028421e-07 -389.03553 0 1785930 -389.03553 -389.03553 -4.8336429e-08 6.4560504e-07 2.3154622e-09 -7.9292979e-07 -389.03553 0 Loop time of 0.825357 on 1 procs for 753 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 = -389.0346818 -389.035533591 -389.035533591 Force two-norm initial, final = 0.339653 1.05615e-08 Force max component initial, final = 0.271981 3.03144e-09 Final line search alpha, max atom move = 1 3.03144e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70671 | 0.70671 | 0.70671 | 0.0 | 85.63 Neigh | 0.01685 | 0.01685 | 0.01685 | 0.0 | 2.04 Comm | 0.023809 | 0.023809 | 0.023809 | 0.0 | 2.88 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.09 Other | | 0.07703 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1785930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785930 -389.01398 -389.01398 -216.01007 -216.48199 -98.14741 -333.40081 -389.01398 0 1786000 -389.01596 -389.01596 -19.930159 -14.612883 -20.968466 -24.209127 -389.01596 0 1786100 -389.01604 -389.01604 -0.85449614 0.43117841 -0.70992665 -2.2847402 -389.01604 0 1786200 -389.01604 -389.01604 -0.43985671 -0.36477134 -0.51153232 -0.44326648 -389.01604 0 1786300 -389.01604 -389.01604 0.01250601 0.014477577 0.010294401 0.012746052 -389.01604 0 1786400 -389.01604 -389.01604 -2.1056807e-07 1.9080328e-06 -9.1458189e-06 6.6060819e-06 -389.01604 0 1786500 -389.01604 -389.01604 9.6366991e-09 2.4961862e-08 2.504168e-08 -2.1093445e-08 -389.01604 0 1786587 -389.01604 -389.01604 -1.3588775e-08 -1.4528313e-08 -1.1603627e-08 -1.4634384e-08 -389.01604 0 Loop time of 0.736548 on 1 procs for 657 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013976711 -389.016037108 -389.016037108 Force two-norm initial, final = 0.505658 2.96463e-11 Force max component initial, final = 0.404664 1.7762e-11 Final line search alpha, max atom move = 1 1.7762e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60708 | 0.60708 | 0.60708 | 0.0 | 82.42 Neigh | 0.038444 | 0.038444 | 0.038444 | 0.0 | 5.22 Comm | 0.023262 | 0.023262 | 0.023262 | 0.0 | 3.16 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.09 Other | | 0.06693 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1786587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786587 -388.99436 -388.99436 -287.13945 -284.55069 -127.31211 -449.55554 -388.99436 0 1786600 -388.99719 -388.99719 41.756132 67.448862 32.983777 24.835756 -388.99719 0 1786700 -388.9985 -388.9985 0.11996162 -1.110312 1.3233676 0.14682924 -388.9985 0 1786800 -388.99854 -388.99854 1.9854612 1.5519564 2.4348391 1.9695879 -388.99854 0 1786900 -388.99854 -388.99854 0.5560516 0.46491984 0.68461075 0.5186242 -388.99854 0 1787000 -388.99854 -388.99854 -0.062702864 0.072605853 0.097849233 -0.35856368 -388.99854 0 1787100 -388.99854 -388.99854 -0.055645395 0.30324096 -0.2230199 -0.24715725 -388.99854 0 1787200 -388.99854 -388.99854 -0.034275363 -0.011136914 -0.11600312 0.024313948 -388.99854 0 1787300 -388.99854 -388.99854 0.32873117 0.26508033 0.37275126 0.34836193 -388.99854 0 1787400 -388.99854 -388.99854 0.012176109 0.014556953 0.0095603547 0.012411021 -388.99854 0 1787500 -388.99854 -388.99854 -4.6115422e-05 -3.0227191e-05 -5.8713017e-05 -4.9406056e-05 -388.99854 0 1787600 -388.99854 -388.99854 1.3459755e-07 1.6301239e-07 7.2745834e-08 1.6803443e-07 -388.99854 0 1787700 -388.99854 -388.99854 1.2139377e-07 -1.3827857e-07 2.7974069e-07 2.227192e-07 -388.99854 0 1787707 -388.99854 -388.99854 -6.5955819e-09 -3.3970782e-08 4.0440965e-08 -2.6256928e-08 -388.99854 0 Loop time of 1.23386 on 1 procs for 1120 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994355561 -388.998544808 -388.998544808 Force two-norm initial, final = 0.675841 8.27989e-11 Force max component initial, final = 0.545428 4.9031e-11 Final line search alpha, max atom move = 1 4.9031e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0498 | 1.0498 | 1.0498 | 0.0 | 85.08 Neigh | 0.033669 | 0.033669 | 0.033669 | 0.0 | 2.73 Comm | 0.036287 | 0.036287 | 0.036287 | 0.0 | 2.94 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.10 Other | | 0.1126 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787707 -388.98333 -388.98333 -356.28568 -339.71303 -158.69858 -570.44542 -388.98333 0 1787800 -388.99082 -388.99082 -3.4348255 -16.464622 10.020543 -3.8603972 -388.99082 0 1787900 -388.99092 -388.99092 -2.4268177 -3.7667739 -2.1011908 -1.4124885 -388.99092 0 1788000 -388.99092 -388.99092 -0.52383184 -0.60764642 -0.26132578 -0.70252334 -388.99092 0 1788100 -388.99092 -388.99092 0.19089018 0.32696266 0.065850122 0.17985775 -388.99092 0 1788200 -388.99092 -388.99092 0.2757162 0.50752815 0.059275227 0.26034523 -388.99092 0 1788300 -388.99092 -388.99092 0.3749697 0.69240191 0.064071396 0.3684358 -388.99092 0 1788400 -388.99092 -388.99092 0.058626858 0.11493734 0.0059849149 0.054958316 -388.99092 0 1788500 -388.99092 -388.99092 -0.0091997849 -0.028666558 0.0041107086 -0.0030435049 -388.99092 0 1788600 -388.99092 -388.99092 -7.3322965e-05 -0.0001134195 -0.0002158585 0.0001093091 -388.99092 0 1788700 -388.99092 -388.99092 -1.3385201e-07 1.6495561e-07 -6.6530104e-07 9.8789403e-08 -388.99092 0 1788800 -388.99092 -388.99092 -1.8607579e-08 -1.4662679e-08 2.3067696e-09 -4.3466826e-08 -388.99092 0 1788900 -388.99092 -388.99092 -1.4783171e-08 -1.7068182e-08 -1.7219607e-08 -1.0061723e-08 -388.99092 0 1788901 -388.99092 -388.99092 6.7936277e-09 6.7939266e-10 -5.1600583e-09 2.4861549e-08 -388.99092 0 Loop time of 1.29301 on 1 procs for 1194 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 = -388.983333344 -388.990921612 -388.990921612 Force two-norm initial, final = 0.844029 3.47185e-11 Force max component initial, final = 0.691686 3.01454e-11 Final line search alpha, max atom move = 1 3.01454e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1029 | 1.1029 | 1.1029 | 0.0 | 85.30 Neigh | 0.033194 | 0.033194 | 0.033194 | 0.0 | 2.57 Comm | 0.037902 | 0.037902 | 0.037902 | 0.0 | 2.93 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.10 Other | | 0.1175 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1788901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788901 -388.99107 -388.99107 -416.76113 -372.72703 -189.83158 -687.72477 -388.99107 0 1789000 -389.00273 -389.00273 6.7524012 20.273496 1.5801451 -1.5964381 -389.00273 0 1789100 -389.00309 -389.00309 -1.8243388 -2.9381499 0.12530694 -2.6601735 -389.00309 0 1789200 -389.00309 -389.00309 -4.4531049 -6.0609147 -2.0004538 -5.2979462 -389.00309 0 1789300 -389.00309 -389.00309 0.075146489 0.27019376 -0.17450984 0.12975555 -389.00309 0 1789400 -389.00309 -389.00309 0.0027471962 0.0010297791 0.0037015921 0.0035102174 -389.00309 0 1789500 -389.00309 -389.00309 -0.00025147189 -0.00013141274 -0.00021036591 -0.00041263701 -389.00309 0 1789600 -389.00309 -389.00309 7.7314902e-06 1.1269729e-05 -6.6113606e-07 1.2585878e-05 -389.00309 0 1789700 -389.00309 -389.00309 4.2385904e-09 -8.2519996e-09 3.4693918e-08 -1.3726148e-08 -389.00309 0 1789731 -389.00309 -389.00309 -7.9630737e-09 -9.4875965e-09 -8.7009387e-09 -5.7006858e-09 -389.00309 0 Loop time of 0.948848 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991065591 -389.003094713 -389.003094713 Force two-norm initial, final = 0.996515 1.85128e-11 Force max component initial, final = 0.833191 1.14827e-11 Final line search alpha, max atom move = 1 1.14827e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7722 | 0.7722 | 0.7722 | 0.0 | 81.38 Neigh | 0.063834 | 0.063834 | 0.063834 | 0.0 | 6.73 Comm | 0.029702 | 0.029702 | 0.029702 | 0.0 | 3.13 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.09 Other | | 0.08207 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789731 -389.02805 -389.02805 -456.7948 -373.34542 -215.19837 -781.84062 -389.02805 0 1789800 -389.04306 -389.04306 52.066773 41.989619 64.995592 49.21511 -389.04306 0 1789900 -389.04373 -389.04373 9.7276563 9.4373083 13.353896 6.3917642 -389.04373 0 1790000 -389.04375 -389.04375 -0.37889892 -0.55584094 -0.82256555 0.24170972 -389.04375 0 1790100 -389.04375 -389.04375 -0.091437718 -0.0074742298 -0.28351391 0.016674989 -389.04375 0 1790200 -389.04375 -389.04375 -0.035167955 0.14572202 -0.6490394 0.39781351 -389.04375 0 1790300 -389.04375 -389.04375 -0.00046075488 -0.015261359 0.022061265 -0.008182171 -389.04375 0 1790326 -389.04375 -389.04375 -3.1290188e-05 -0.00017615463 -0.00015639658 0.00023868064 -389.04375 0 Loop time of 0.698056 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028051438 -389.043754703 -389.043754703 Force two-norm initial, final = 1.10694 2.98595e-06 Force max component initial, final = 0.946185 8.07965e-07 Final line search alpha, max atom move = 1 8.07965e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57095 | 0.57095 | 0.57095 | 0.0 | 81.79 Neigh | 0.043607 | 0.043607 | 0.043607 | 0.0 | 6.25 Comm | 0.021389 | 0.021389 | 0.021389 | 0.0 | 3.06 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.09 Other | | 0.06133 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1790326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790326 -389.09844 -389.09844 -461.66809 -335.75785 -225.70886 -823.53756 -389.09844 0 1790400 -389.11417 -389.11417 -4.3716505 -5.1669069 -8.6386025 0.69055801 -389.11417 0 1790500 -389.11451 -389.11451 -1.6728818 -2.1300383 -4.3956811 1.507074 -389.11451 0 1790600 -389.11452 -389.11452 0.17310287 0.32797006 0.15631254 0.035026012 -389.11452 0 1790700 -389.11452 -389.11452 -0.066539804 -0.21324784 0.32616721 -0.31253878 -389.11452 0 1790800 -389.11452 -389.11452 -0.0024837173 -0.0020316795 -0.0022665293 -0.003152943 -389.11452 0 1790900 -389.11452 -389.11452 0.0001176096 0.00055092308 4.7961787e-05 -0.00024605608 -389.11452 0 1791000 -389.11452 -389.11452 2.1480553e-05 2.028738e-05 2.5708808e-05 1.8445471e-05 -389.11452 0 1791056 -389.11452 -389.11452 9.3625266e-07 -1.8933701e-06 3.3710244e-06 1.3311036e-06 -389.11452 0 Loop time of 0.829747 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 = -389.098442833 -389.114521764 -389.114521764 Force two-norm initial, final = 1.13953 5.96575e-09 Force max component initial, final = 0.995424 4.06986e-09 Final line search alpha, max atom move = 1 4.06986e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68166 | 0.68166 | 0.68166 | 0.0 | 82.15 Neigh | 0.047793 | 0.047793 | 0.047793 | 0.0 | 5.76 Comm | 0.025524 | 0.025524 | 0.025524 | 0.0 | 3.08 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.10 Other | | 0.07379 | | | 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: 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 = 105 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791056 -389.19453 -389.19453 -428.8879 -271.13528 -216.30396 -799.22445 -389.19453 0 1791100 -389.20598 -389.20598 140.06386 70.311945 206.40731 143.47232 -389.20598 0 1791200 -389.20774 -389.20774 -3.3437732 -21.171603 -4.5116898 15.651973 -389.20774 0 1791300 -389.20776 -389.20776 -2.2923383 -0.51467647 -3.1589664 -3.203372 -389.20776 0 1791400 -389.20776 -389.20776 -0.92833978 -0.027207675 -3.3364857 0.57867405 -389.20776 0 1791500 -389.20777 -389.20777 0.071680837 0.086742497 0.070804063 0.057495951 -389.20777 0 1791600 -389.20777 -389.20777 0.19188814 0.1258092 -0.0085066423 0.45836187 -389.20777 0 1791700 -389.20777 -389.20777 0.02379974 0.041760798 0.030571375 -0.00093295406 -389.20777 0 1791729 -389.20777 -389.20777 -0.0077291931 -0.0042064674 -0.010731215 -0.0082498971 -389.20777 0 Loop time of 0.758516 on 1 procs for 673 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.194534162 -389.20776577 -389.20776577 Force two-norm initial, final = 1.08334 2.3283e-05 Force max component initial, final = 0.964912 1.29438e-05 Final line search alpha, max atom move = 1 1.29438e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62608 | 0.62608 | 0.62608 | 0.0 | 82.54 Neigh | 0.040481 | 0.040481 | 0.040481 | 0.0 | 5.34 Comm | 0.023538 | 0.023538 | 0.023538 | 0.0 | 3.10 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.10 Other | | 0.06753 | | | 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: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791729 -389.30144 -389.30144 -372.20685 -202.93455 -190.66243 -723.02358 -389.30144 0 1791800 -389.31023 -389.31023 -18.699563 -88.407051 -5.4036629 37.712025 -389.31023 0 1791900 -389.31078 -389.31078 -4.6195702 -5.0992076 -4.5365592 -4.2229437 -389.31078 0 1792000 -389.31079 -389.31079 1.1244656 1.4854725 0.79943576 1.0884887 -389.31079 0 1792100 -389.31079 -389.31079 -0.95014031 0.42771642 -1.5632284 -1.714909 -389.31079 0 1792200 -389.31079 -389.31079 -0.73662601 -1.3843066 -0.041324575 -0.78424683 -389.31079 0 1792300 -389.31079 -389.31079 -0.31263294 0.019625885 -0.73875406 -0.21877064 -389.31079 0 1792400 -389.31079 -389.31079 -0.6266221 -0.99223279 -0.103177 -0.7844565 -389.31079 0 1792500 -389.31079 -389.31079 -0.0010586584 0.060796117 -0.091930066 0.027957974 -389.31079 0 1792600 -389.31079 -389.31079 0.0034878853 3.8173334e-05 0.014950213 -0.0045247306 -389.31079 0 1792700 -389.31079 -389.31079 0.0010800007 -0.089407559 0.034043085 0.058604476 -389.31079 0 1792800 -389.31079 -389.31079 0.055867004 0.056902966 0.052488975 0.058209073 -389.31079 0 1792900 -389.31079 -389.31079 6.0882318e-05 0.00010384509 5.0969582e-05 2.7832281e-05 -389.31079 0 1793000 -389.31079 -389.31079 2.2057457e-06 2.3353993e-06 2.1018553e-06 2.1799825e-06 -389.31079 0 1793100 -389.31079 -389.31079 3.5520209e-09 2.6945336e-09 5.7944484e-09 2.1670806e-09 -389.31079 0 1793111 -389.31079 -389.31079 -3.7862713e-09 -5.7664833e-09 -2.5752842e-09 -3.0170465e-09 -389.31079 0 Loop time of 1.50017 on 1 procs for 1382 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301439337 -389.310788537 -389.310788537 Force two-norm initial, final = 0.96379 9.76584e-12 Force max component initial, final = 0.872077 6.94846e-12 Final line search alpha, max atom move = 1 6.94846e-12 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2529 | 1.2529 | 1.2529 | 0.0 | 83.51 Neigh | 0.065265 | 0.065265 | 0.065265 | 0.0 | 4.35 Comm | 0.045463 | 0.045463 | 0.045463 | 0.0 | 3.03 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.02 Modify | 0.0015152 | 0.0015152 | 0.0015152 | 0.0 | 0.10 Other | | 0.1348 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 135 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793111 -389.40499 -389.40499 -308.21092 -150.23399 -155.91761 -618.48116 -389.40499 0 1793200 -389.41073 -389.41073 -8.8704242 -14.521952 -11.475293 -0.61402727 -389.41073 0 1793300 -389.41093 -389.41093 1.5137436 0.49280849 1.9980545 2.0503678 -389.41093 0 1793400 -389.41094 -389.41094 -0.031565037 -0.069255477 -0.00033709984 -0.025102532 -389.41094 0 1793500 -389.41094 -389.41094 0.011179879 0.026501096 0.0062749087 0.00076363319 -389.41094 0 1793600 -389.41094 -389.41094 -0.0003268416 -0.0018362485 0.00023450027 0.00062122344 -389.41094 0 1793700 -389.41094 -389.41094 1.2228457e-06 6.9823474e-06 8.1929845e-07 -4.1331088e-06 -389.41094 0 1793800 -389.41094 -389.41094 4.8093161e-09 7.7714136e-08 8.4515486e-08 -1.4780167e-07 -389.41094 0 1793845 -389.41094 -389.41094 4.2886912e-09 3.8446796e-09 5.0411883e-09 3.9802056e-09 -389.41094 0 Loop time of 0.86289 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 = -389.404988368 -389.410935425 -389.410935425 Force two-norm initial, final = 0.81452 1.10333e-11 Force max component initial, final = 0.745442 6.07281e-12 Final line search alpha, max atom move = 1 6.07281e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68833 | 0.68833 | 0.68833 | 0.0 | 79.77 Neigh | 0.069468 | 0.069468 | 0.069468 | 0.0 | 8.05 Comm | 0.027845 | 0.027845 | 0.027845 | 0.0 | 3.23 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.09 Other | | 0.0763 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793845 -389.49487 -389.49487 -247.95819 -121.90139 -117.99527 -503.97791 -389.49487 0 1793900 -389.49816 -389.49816 -27.971165 -61.631904 1.7848865 -24.066477 -389.49816 0 1794000 -389.49833 -389.49833 0.07895503 0.46244411 -0.17434617 -0.05123285 -389.49833 0 1794100 -389.49833 -389.49833 0.70010087 0.72751752 1.6535735 -0.2807884 -389.49833 0 1794200 -389.49833 -389.49833 0.34394893 0.59302332 0.033769185 0.40505429 -389.49833 0 1794300 -389.49833 -389.49833 0.051967331 0.047925234 0.049107081 0.058869678 -389.49833 0 1794400 -389.49833 -389.49833 0.00065826227 0.00061744382 -0.0002155819 0.0015729249 -389.49833 0 1794500 -389.49833 -389.49833 0.00034473037 0.00010489118 0.0015485344 -0.00061923446 -389.49833 0 1794600 -389.49833 -389.49833 3.1972259e-06 3.082372e-06 3.2798758e-06 3.22943e-06 -389.49833 0 1794700 -389.49833 -389.49833 -2.7937236e-09 4.1767619e-09 -8.7511881e-09 -3.8067447e-09 -389.49833 0 1794748 -389.49833 -389.49833 4.5982928e-08 5.009152e-08 3.9258828e-08 4.8598437e-08 -389.49833 0 Loop time of 1.00921 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494873489 -389.498329395 -389.498329395 Force two-norm initial, final = 0.659561 9.94587e-11 Force max component initial, final = 0.607112 6.03092e-11 Final line search alpha, max atom move = 1 6.03092e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84516 | 0.84516 | 0.84516 | 0.0 | 83.75 Neigh | 0.041329 | 0.041329 | 0.041329 | 0.0 | 4.10 Comm | 0.030195 | 0.030195 | 0.030195 | 0.0 | 2.99 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.10 Other | | 0.09136 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 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 = 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 : 1794748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794748 -389.56477 -389.56477 -191.31534 -110.85248 -79.994238 -383.09931 -389.56477 0 1794800 -389.56644 -389.56644 -1.9084137 -1.8577506 -1.8991839 -1.9683068 -389.56644 0 1794900 -389.56653 -389.56653 -0.19617415 -0.40632029 -0.28881988 0.1066177 -389.56653 0 1795000 -389.56653 -389.56653 0.0031468436 0.023580571 -0.019022679 0.0048826393 -389.56653 0 1795100 -389.56653 -389.56653 -0.0048765561 0.0085575501 0.0010726303 -0.024259849 -389.56653 0 1795200 -389.56653 -389.56653 3.2316975e-07 3.7876788e-07 4.0616317e-07 1.8457821e-07 -389.56653 0 1795300 -389.56653 -389.56653 2.7201036e-08 2.7845183e-08 3.8887403e-08 1.4870524e-08 -389.56653 0 1795343 -389.56653 -389.56653 2.257064e-08 2.2192239e-08 2.1419209e-08 2.4100472e-08 -389.56653 0 Loop time of 0.635417 on 1 procs for 595 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 = -389.564766542 -389.566532474 -389.566532474 Force two-norm initial, final = 0.502937 5.25583e-11 Force max component initial, final = 0.461319 2.90253e-11 Final line search alpha, max atom move = 1 2.90253e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52178 | 0.52178 | 0.52178 | 0.0 | 82.12 Neigh | 0.03832 | 0.03832 | 0.03832 | 0.0 | 6.03 Comm | 0.019527 | 0.019527 | 0.019527 | 0.0 | 3.07 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.09 Other | | 0.05509 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 1795343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795343 -389.61138 -389.61138 -129.76528 -91.869733 -43.047223 -254.37889 -389.61138 0 1795400 -389.61206 -389.61206 15.721668 21.741667 14.366261 11.057076 -389.61206 0 1795500 -389.61208 -389.61208 -1.4389986 -1.8327872 -1.2553732 -1.2288355 -389.61208 0 1795600 -389.61208 -389.61208 -0.94738387 0.0096776179 -1.4193443 -1.4324849 -389.61208 0 1795700 -389.61208 -389.61208 -0.072622323 -3.2367021 -0.23579265 3.2546278 -389.61208 0 1795800 -389.61208 -389.61208 -0.14280537 -0.10321427 -0.1682405 -0.15696133 -389.61208 0 1795900 -389.61208 -389.61208 -0.00029306918 0.0014467673 -0.00074253803 -0.0015834367 -389.61208 0 1796000 -389.61208 -389.61208 -4.584003e-06 3.89022e-05 -9.5989908e-06 -4.3055218e-05 -389.61208 0 1796100 -389.61208 -389.61208 -2.6726113e-07 1.0066695e-06 1.4049178e-06 -3.2133707e-06 -389.61208 0 1796145 -389.61208 -389.61208 4.9062561e-09 4.9577197e-09 5.5967597e-09 4.1642889e-09 -389.61208 0 Loop time of 0.879831 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.611380436 -389.612084401 -389.612084401 Force two-norm initial, final = 0.337533 1.78909e-11 Force max component initial, final = 0.306234 6.73603e-12 Final line search alpha, max atom move = 1 6.73603e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75168 | 0.75168 | 0.75168 | 0.0 | 85.44 Neigh | 0.019041 | 0.019041 | 0.019041 | 0.0 | 2.16 Comm | 0.025763 | 0.025763 | 0.025763 | 0.0 | 2.93 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.10 Other | | 0.08228 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1796145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796145 -389.63401 -389.63401 -65.24526 -60.230925 -9.1871946 -126.31766 -389.63401 0 1796200 -389.63415 -389.63415 2.4508512 4.3316791 -0.15671218 3.1775867 -389.63415 0 1796300 -389.63416 -389.63416 2.0202684 0.52994996 3.3861158 2.1447394 -389.63416 0 1796400 -389.63416 -389.63416 1.4191963 2.3936076 1.1904993 0.6734819 -389.63416 0 1796500 -389.63416 -389.63416 -0.091664077 0.088649878 -0.50880472 0.14516261 -389.63416 0 1796600 -389.63416 -389.63416 -0.077630457 -0.0048882306 -0.05949351 -0.16850963 -389.63416 0 1796700 -389.63416 -389.63416 -0.035065039 -0.031369498 -0.023479765 -0.050345856 -389.63416 0 1796800 -389.63416 -389.63416 -0.028825607 -0.016021932 -0.021120303 -0.049334586 -389.63416 0 1796900 -389.63416 -389.63416 0.00037882576 0.00039196381 0.0003692178 0.00037529568 -389.63416 0 1797000 -389.63416 -389.63416 2.9348414e-06 3.0162007e-06 2.9309738e-06 2.8573496e-06 -389.63416 0 1797100 -389.63416 -389.63416 -2.367118e-08 -2.6925307e-08 -2.0532841e-08 -2.3555393e-08 -389.63416 0 1797160 -389.63416 -389.63416 4.8795118e-10 8.5219935e-09 -2.3732059e-09 -4.6849341e-09 -389.63416 0 Loop time of 1.06736 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 = -389.634006174 -389.634164924 -389.634164924 Force two-norm initial, final = 0.172134 1.56136e-11 Force max component initial, final = 0.152041 1.02567e-11 Final line search alpha, max atom move = 1 1.02567e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92434 | 0.92434 | 0.92434 | 0.0 | 86.60 Neigh | 0.010937 | 0.010937 | 0.010937 | 0.0 | 1.02 Comm | 0.030782 | 0.030782 | 0.030782 | 0.0 | 2.88 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.10 Other | | 0.1 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 26 Dangerous builds = 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 : 1797160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797160 -389.63434 -389.63434 -3.3183205 -23.446539 19.621392 -6.129814 -389.63434 0 1797200 -389.63434 -389.63434 -0.028247635 -0.15133226 0.15740362 -0.090814261 -389.63434 0 1797300 -389.63434 -389.63434 0.049508141 0.10788029 0.026184975 0.014459157 -389.63434 0 1797400 -389.63434 -389.63434 -0.041796593 -0.056717422 -0.027841129 -0.040831229 -389.63434 0 1797500 -389.63434 -389.63434 0.005353604 0.0056876377 0.0055568811 0.0048162931 -389.63434 0 1797600 -389.63434 -389.63434 2.9799983e-06 3.6781574e-06 7.5284808e-06 -2.2666433e-06 -389.63434 0 1797700 -389.63434 -389.63434 7.6032436e-09 1.1780723e-08 8.4573106e-09 2.5716971e-09 -389.63434 0 1797800 -389.63434 -389.63434 -9.1653262e-10 -1.2961918e-08 1.8845292e-09 8.3277908e-09 -389.63434 0 1797900 -389.63434 -389.63434 -1.2854351e-09 -1.4706568e-09 2.4709062e-10 -2.632739e-09 -389.63434 0 1797908 -389.63434 -389.63434 9.6699049e-11 2.4663659e-10 -8.6053417e-11 1.2951397e-10 -389.63434 0 Loop time of 0.817256 on 1 procs for 748 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 = -389.634339916 -389.634341015 -389.634341015 Force two-norm initial, final = 0.0375367 1.04235e-12 Force max component initial, final = 0.0282188 2.96846e-13 Final line search alpha, max atom move = 1 2.96846e-13 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71476 | 0.71476 | 0.71476 | 0.0 | 87.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023766 | 0.023766 | 0.023766 | 0.0 | 2.91 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.10 Other | | 0.07774 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1797908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797908 -389.61599 -389.61599 52.439202 13.49253 42.03012 101.79495 -389.61599 0 1798000 -389.6161 -389.6161 -1.4937701 -4.3051062 -0.97406881 0.79786463 -389.6161 0 1798100 -389.6161 -389.6161 -0.00015764554 5.6347403e-05 0.016737156 -0.01726644 -389.6161 0 1798200 -389.6161 -389.6161 0.00042877847 0.00044871828 0.00028107133 0.0005565458 -389.6161 0 1798300 -389.6161 -389.6161 -6.0356896e-05 -8.7089908e-05 -2.5064259e-05 -6.8916522e-05 -389.6161 0 1798400 -389.6161 -389.6161 -2.8802606e-07 -3.1373468e-07 -3.2569407e-07 -2.2464945e-07 -389.6161 0 1798500 -389.6161 -389.6161 4.5459815e-09 3.4907887e-09 8.7142311e-10 9.2757326e-09 -389.6161 0 1798521 -389.6161 -389.6161 7.8947833e-09 7.6977539e-09 7.8224956e-09 8.1641005e-09 -389.6161 0 Loop time of 0.656011 on 1 procs for 613 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.615991756 -389.616096516 -389.616096516 Force two-norm initial, final = 0.136383 1.69614e-11 Force max component initial, final = 0.122514 9.82544e-12 Final line search alpha, max atom move = 1 9.82544e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55827 | 0.55827 | 0.55827 | 0.0 | 85.10 Neigh | 0.018332 | 0.018332 | 0.018332 | 0.0 | 2.79 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 2.94 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.10 Other | | 0.05934 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 40 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 : 1798521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798521 -389.58387 -389.58387 99.488105 47.052317 57.133847 194.27815 -389.58387 0 1798600 -389.58422 -389.58422 3.1881744 8.0135555 -1.6424294 3.193397 -389.58422 0 1798700 -389.58423 -389.58423 1.0605674 0.23544696 0.7202171 2.226038 -389.58423 0 1798800 -389.58423 -389.58423 1.5653308 0.3088738 0.32482377 4.0622949 -389.58423 0 1798900 -389.58423 -389.58423 -1.6464995 -3.5911092 -1.1503277 -0.1980617 -389.58423 0 1799000 -389.58423 -389.58423 -0.0016394989 -0.0023509623 -0.0019188196 -0.00064871489 -389.58423 0 1799100 -389.58423 -389.58423 0.000412077 0.00056396644 0.00040147826 0.00027078631 -389.58423 0 1799200 -389.58423 -389.58423 -1.1902901e-07 -4.8679422e-08 -1.0529733e-07 -2.0311026e-07 -389.58423 0 1799300 -389.58423 -389.58423 1.23739e-08 1.5062547e-08 1.1744143e-08 1.031501e-08 -389.58423 0 1799377 -389.58423 -389.58423 -3.9579624e-09 -4.002789e-09 -3.6668568e-09 -4.2042415e-09 -389.58423 0 Loop time of 0.941 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.58387131 -389.584231456 -389.584231456 Force two-norm initial, final = 0.254972 1.17512e-11 Force max component initial, final = 0.233836 5.05996e-12 Final line search alpha, max atom move = 1 5.05996e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79689 | 0.79689 | 0.79689 | 0.0 | 84.69 Neigh | 0.030222 | 0.030222 | 0.030222 | 0.0 | 3.21 Comm | 0.027617 | 0.027617 | 0.027617 | 0.0 | 2.93 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.10 Other | | 0.08515 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1799377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799377 -389.59751 -389.59751 -34.40517 -13.901555 -21.323138 -67.990818 -389.59751 0 1799400 -389.59756 -389.59756 11.755311 13.286668 12.824501 9.1547646 -389.59756 0 1799500 -389.59757 -389.59757 -0.56855611 -0.013798641 -1.0251482 -0.66672147 -389.59757 0 1799600 -389.59757 -389.59757 -0.42658842 -0.89771579 -0.42089579 0.03884631 -389.59757 0 1799700 -389.59757 -389.59757 -0.20991458 -0.31514772 0.022785041 -0.33738104 -389.59757 0 1799800 -389.59757 -389.59757 0.0092407252 0.0067985548 0.016926696 0.0039969247 -389.59757 0 1799900 -389.59757 -389.59757 -0.0030118345 -0.0018743792 -0.0036978616 -0.0034632627 -389.59757 0 1799947 -389.59757 -389.59757 0.010466531 0.011670469 0.0091945866 0.010534537 -389.59757 0 Loop time of 0.615897 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.597511802 -389.597568016 -389.597568016 Force two-norm initial, final = 0.0899622 2.20519e-05 Force max component initial, final = 0.0818458 1.40478e-05 Final line search alpha, max atom move = 1 1.40478e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52676 | 0.52676 | 0.52676 | 0.0 | 85.53 Neigh | 0.014176 | 0.014176 | 0.014176 | 0.0 | 2.30 Comm | 0.017906 | 0.017906 | 0.017906 | 0.0 | 2.91 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.10 Other | | 0.05633 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 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 : 1799947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799947 -389.55776 -389.55776 134.56572 71.910359 67.066491 264.7203 -389.55776 0 1800000 -389.55835 -389.55835 -2.9502047 1.9948692 -5.3155808 -5.5299026 -389.55835 0 1800100 -389.55839 -389.55839 -0.41442089 -1.6199089 -0.63797795 1.0146241 -389.55839 0 1800200 -389.55839 -389.55839 -1.3839995 -2.5871758 -1.3184539 -0.2463687 -389.55839 0 1800300 -389.55839 -389.55839 2.3631697 0.037544404 1.4277072 5.6242576 -389.55839 0 1800400 -389.55839 -389.55839 0.048030578 0.049820913 0.074483944 0.019786878 -389.55839 0 1800500 -389.55839 -389.55839 0.0097940455 0.0037339043 0.009622826 0.016025406 -389.55839 0 1800600 -389.55839 -389.55839 -7.0858794e-06 -8.2288444e-06 -9.2282128e-06 -3.8005811e-06 -389.55839 0 1800700 -389.55839 -389.55839 -4.759439e-08 -6.2638584e-08 -9.6097192e-08 1.5952605e-08 -389.55839 0 1800775 -389.55839 -389.55839 3.0745791e-09 1.3665577e-08 -1.7482098e-08 1.3040258e-08 -389.55839 0 Loop time of 0.906407 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 = -389.557761358 -389.558392051 -389.558392051 Force two-norm initial, final = 0.345366 3.12708e-11 Force max component initial, final = 0.318649 2.10493e-11 Final line search alpha, max atom move = 1 2.10493e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77273 | 0.77273 | 0.77273 | 0.0 | 85.25 Neigh | 0.02322 | 0.02322 | 0.02322 | 0.0 | 2.56 Comm | 0.026613 | 0.026613 | 0.026613 | 0.0 | 2.94 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.10 Other | | 0.08273 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 1800775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800775 -389.51523 -389.51523 158.09019 89.09525 67.227419 317.94789 -389.51523 0 1800800 -389.51595 -389.51595 3.6942535 -13.867654 28.285324 -3.334909 -389.51595 0 1800900 -389.51612 -389.51612 1.4123529 1.1721386 1.8571736 1.2077465 -389.51612 0 1801000 -389.51612 -389.51612 -0.029320571 0.22475553 -0.35109935 0.038382105 -389.51612 0 1801100 -389.51612 -389.51612 -0.063781367 -0.21690102 -0.18114692 0.20670384 -389.51612 0 1801200 -389.51612 -389.51612 -0.049257525 -0.068158694 -0.046915032 -0.032698849 -389.51612 0 1801300 -389.51612 -389.51612 -0.00050531765 0.0028383965 -0.0017934654 -0.0025608841 -389.51612 0 1801400 -389.51612 -389.51612 0.021128383 0.023920711 0.019314839 0.0201496 -389.51612 0 1801500 -389.51612 -389.51612 -0.0070578448 -0.0084910987 -0.0083537613 -0.0043286743 -389.51612 0 1801600 -389.51612 -389.51612 9.2853718e-08 6.3016465e-08 1.0741271e-07 1.0813198e-07 -389.51612 0 1801700 -389.51612 -389.51612 2.1405116e-09 -1.3795394e-09 2.4049054e-10 7.5605836e-09 -389.51612 0 1801717 -389.51612 -389.51612 8.9867094e-09 9.852476e-09 1.0027197e-08 7.0804557e-09 -389.51612 0 Loop time of 1.04656 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.515226695 -389.516119707 -389.516119707 Force two-norm initial, final = 0.411458 2.03004e-11 Force max component initial, final = 0.382792 1.20766e-11 Final line search alpha, max atom move = 1 1.20766e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88041 | 0.88041 | 0.88041 | 0.0 | 84.12 Neigh | 0.037072 | 0.037072 | 0.037072 | 0.0 | 3.54 Comm | 0.031471 | 0.031471 | 0.031471 | 0.0 | 3.01 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.10 Other | | 0.09637 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1801717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801717 -389.47445 -389.47445 165.89244 92.350833 59.814282 345.5122 -389.47445 0 1801800 -389.47546 -389.47546 -8.9075502 -17.273683 -4.9863256 -4.4626423 -389.47546 0 1801900 -389.47548 -389.47548 0.03380813 -0.05104123 -0.30011486 0.45258048 -389.47548 0 1802000 -389.47548 -389.47548 0.2926709 0.54756634 0.40077538 -0.070329019 -389.47548 0 1802100 -389.47548 -389.47548 0.055354445 0.14930744 -0.35899613 0.37575202 -389.47548 0 1802200 -389.47548 -389.47548 0.0031733839 0.0027563865 0.0047312601 0.0020325052 -389.47548 0 1802300 -389.47548 -389.47548 5.1965803e-07 -3.0850604e-08 4.0465191e-07 1.1851728e-06 -389.47548 0 1802400 -389.47548 -389.47548 4.2448337e-08 1.1025795e-07 -5.6618719e-09 2.2748933e-08 -389.47548 0 1802500 -389.47548 -389.47548 1.7263698e-09 9.1264449e-09 3.742522e-09 -7.6898576e-09 -389.47548 0 1802524 -389.47548 -389.47548 8.8362672e-09 5.7090067e-09 1.0815833e-08 9.9839616e-09 -389.47548 0 Loop time of 0.895259 on 1 procs for 807 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 = -389.474450717 -389.475477523 -389.475477523 Force two-norm initial, final = 0.442074 1.97195e-11 Force max component initial, final = 0.416073 1.30301e-11 Final line search alpha, max atom move = 1 1.30301e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74533 | 0.74533 | 0.74533 | 0.0 | 83.25 Neigh | 0.042844 | 0.042844 | 0.042844 | 0.0 | 4.79 Comm | 0.026933 | 0.026933 | 0.026933 | 0.0 | 3.01 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.10 Other | | 0.0791 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1802524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802524 -389.43904 -389.43904 159.90214 82.655213 49.040463 348.01074 -389.43904 0 1802600 -389.44001 -389.44001 4.4803212 20.622204 -17.166861 9.9856205 -389.44001 0 1802700 -389.44004 -389.44004 0.57708524 1.0782817 1.6095771 -0.95660308 -389.44004 0 1802800 -389.44004 -389.44004 0.31733635 0.53175772 -0.11638151 0.53663283 -389.44004 0 1802900 -389.44004 -389.44004 0.0039315286 0.21364919 -0.2449874 0.043132796 -389.44004 0 1803000 -389.44004 -389.44004 -0.082021484 -0.057490473 -0.099881112 -0.088692866 -389.44004 0 1803100 -389.44004 -389.44004 8.6204892e-05 0.00014957821 0.00049552633 -0.00038648987 -389.44004 0 1803200 -389.44004 -389.44004 -5.0459849e-07 -2.5441193e-07 4.8855108e-08 -1.3082386e-06 -389.44004 0 1803300 -389.44004 -389.44004 -1.4958225e-08 -6.8485709e-09 -3.0576298e-08 -7.4498065e-09 -389.44004 0 1803361 -389.44004 -389.44004 1.044071e-08 7.6835894e-09 1.3086966e-08 1.0551575e-08 -389.44004 0 Loop time of 0.895965 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439044181 -389.440040123 -389.440040123 Force two-norm initial, final = 0.439404 2.55415e-11 Force max component initial, final = 0.419186 1.57704e-11 Final line search alpha, max atom move = 1 1.57704e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76336 | 0.76336 | 0.76336 | 0.0 | 85.20 Neigh | 0.023903 | 0.023903 | 0.023903 | 0.0 | 2.67 Comm | 0.026267 | 0.026267 | 0.026267 | 0.0 | 2.93 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.11 Other | | 0.08127 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1803361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803361 -389.41134 -389.41134 145.72408 65.283829 40.175653 331.71274 -389.41134 0 1803400 -389.41207 -389.41207 12.79043 12.538985 14.191111 11.641194 -389.41207 0 1803500 -389.41218 -389.41218 -4.9905253 -3.7182203 -5.6496797 -5.603676 -389.41218 0 1803600 -389.41218 -389.41218 -0.95482548 -1.092461 -1.0060278 -0.76598759 -389.41218 0 1803700 -389.41218 -389.41218 -0.0011079026 0.0066301274 -0.0041184741 -0.0058353612 -389.41218 0 1803754 -389.41218 -389.41218 0.00017316782 -0.0023855207 -0.0053944674 0.0082994916 -389.41218 0 Loop time of 0.456861 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411343098 -389.412182525 -389.412182525 Force two-norm initial, final = 0.413526 1.23934e-05 Force max component initial, final = 0.399656 9.99781e-06 Final line search alpha, max atom move = 1 9.99781e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36515 | 0.36515 | 0.36515 | 0.0 | 79.93 Neigh | 0.037707 | 0.037707 | 0.037707 | 0.0 | 8.25 Comm | 0.014474 | 0.014474 | 0.014474 | 0.0 | 3.17 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.09 Other | | 0.03902 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1803754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803754 -389.39256 -389.39256 125.27359 42.117615 33.999994 299.70316 -389.39256 0 1803800 -389.39311 -389.39311 -7.4242216 -13.34335 -7.4780346 -1.4512799 -389.39311 0 1803900 -389.39318 -389.39318 -0.11641673 0.35970004 -1.9035734 1.1946232 -389.39318 0 1804000 -389.39318 -389.39318 -0.10015021 -0.29827926 -0.10486617 0.10269479 -389.39318 0 1804100 -389.39318 -389.39318 0.0022136756 0.0020710008 0.0023611933 0.0022088329 -389.39318 0 1804200 -389.39318 -389.39318 2.9175789e-07 2.9723949e-07 2.9730142e-07 2.8073276e-07 -389.39318 0 1804224 -389.39318 -389.39318 1.4920228e-07 7.9327161e-08 4.2233568e-07 -5.4056008e-08 -389.39318 0 Loop time of 0.567587 on 1 procs for 470 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 = -389.39256302 -389.393176643 -389.393176643 Force two-norm initial, final = 0.369179 5.28719e-10 Force max component initial, final = 0.361176 5.09142e-10 Final line search alpha, max atom move = 1 5.09142e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46571 | 0.46571 | 0.46571 | 0.0 | 82.05 Neigh | 0.03292 | 0.03292 | 0.03292 | 0.0 | 5.80 Comm | 0.017744 | 0.017744 | 0.017744 | 0.0 | 3.13 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.10 Other | | 0.05056 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 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 : 1804224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804224 -389.38293 -389.38293 99.999973 14.884812 29.924514 255.19059 -389.38293 0 1804300 -389.38331 -389.38331 12.236277 15.815534 3.7320706 17.161226 -389.38331 0 1804400 -389.38332 -389.38332 0.091752104 -0.16285504 0.1636907 0.27442066 -389.38332 0 1804500 -389.38332 -389.38332 0.25965656 0.66627548 0.017677377 0.095016818 -389.38332 0 1804600 -389.38332 -389.38332 -0.0042408939 -0.0066435952 0.0029472919 -0.0090263785 -389.38332 0 1804700 -389.38332 -389.38332 0.039745969 0.022148701 0.045643206 0.051446001 -389.38332 0 1804753 -389.38332 -389.38332 -0.00058431878 -0.00048696933 -0.0009509274 -0.0003150596 -389.38332 0 Loop time of 0.595018 on 1 procs for 529 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 = -389.38293318 -389.383322041 -389.383322041 Force two-norm initial, final = 0.31159 1.6946e-06 Force max component initial, final = 0.307597 1.14652e-06 Final line search alpha, max atom move = 1 1.14652e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50308 | 0.50308 | 0.50308 | 0.0 | 84.55 Neigh | 0.020095 | 0.020095 | 0.020095 | 0.0 | 3.38 Comm | 0.017161 | 0.017161 | 0.017161 | 0.0 | 2.88 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.10 Other | | 0.05401 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 1804753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804753 -389.3819 -389.3819 71.922666 -13.878971 27.016367 202.6306 -389.3819 0 1804800 -389.3821 -389.3821 -19.026503 -14.312619 -16.88131 -25.885579 -389.3821 0 1804900 -389.38212 -389.38212 0.18864138 0.15880489 0.13896389 0.26815535 -389.38212 0 1805000 -389.38212 -389.38212 0.19241602 0.13938454 0.31360244 0.12426108 -389.38212 0 1805100 -389.38212 -389.38212 0.1112749 0.16075425 0.12944205 0.04362841 -389.38212 0 1805200 -389.38212 -389.38212 0.0012073218 0.0012606141 0.0011812346 0.0011801166 -389.38212 0 1805300 -389.38212 -389.38212 4.5999499e-06 9.1609315e-06 -1.0010137e-05 1.4649055e-05 -389.38212 0 1805304 -389.38212 -389.38212 2.6950719e-06 5.478656e-06 1.4079889e-06 1.1985709e-06 -389.38212 0 Loop time of 0.613355 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38189985 -389.382123973 -389.382123973 Force two-norm initial, final = 0.248397 2.50145e-08 Force max component initial, final = 0.244284 6.60616e-09 Final line search alpha, max atom move = 1 6.60616e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51412 | 0.51412 | 0.51412 | 0.0 | 83.82 Neigh | 0.026066 | 0.026066 | 0.026066 | 0.0 | 4.25 Comm | 0.018239 | 0.018239 | 0.018239 | 0.0 | 2.97 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.10 Other | | 0.05417 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 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 : 1805304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805304 -389.38829 -389.38829 43.444485 -41.212291 24.267954 147.27779 -389.38829 0 1805400 -389.38842 -389.38842 3.2698116 7.2446087 -0.21405405 2.77888 -389.38842 0 1805500 -389.38843 -389.38843 1.7923225 3.5653048 -0.54524713 2.3569098 -389.38843 0 1805600 -389.38843 -389.38843 1.052212 0.77945844 2.5330324 -0.15585473 -389.38843 0 1805700 -389.38843 -389.38843 0.086553966 0.094151973 0.07267076 0.092839165 -389.38843 0 1805800 -389.38843 -389.38843 -0.0024499637 -0.0024341896 -0.0027520314 -0.0021636702 -389.38843 0 1805900 -389.38843 -389.38843 0.00015558226 8.8492687e-05 0.00020486125 0.00017339285 -389.38843 0 1805907 -389.38843 -389.38843 -9.9121332e-06 -4.8605586e-06 1.6185291e-05 -4.1061132e-05 -389.38843 0 Loop time of 0.654408 on 1 procs for 603 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 = -389.388287348 -389.388428831 -389.388428831 Force two-norm initial, final = 0.189336 7.11741e-08 Force max component initial, final = 0.177574 4.95018e-08 Final line search alpha, max atom move = 1 4.95018e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55336 | 0.55336 | 0.55336 | 0.0 | 84.56 Neigh | 0.022793 | 0.022793 | 0.022793 | 0.0 | 3.48 Comm | 0.019206 | 0.019206 | 0.019206 | 0.0 | 2.93 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.10 Other | | 0.05829 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 1805907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805907 -389.40036 -389.40036 17.11709 -63.979823 21.331215 93.999877 -389.40036 0 1806000 -389.40048 -389.40048 -0.30888613 0.10120577 -0.77528314 -0.25258104 -389.40048 0 1806100 -389.40048 -389.40048 -0.27407009 -0.5260144 -0.4575533 0.16135743 -389.40048 0 1806200 -389.40048 -389.40048 -0.02072325 0.0056972848 -0.071834511 0.0039674772 -389.40048 0 1806300 -389.40048 -389.40048 -0.0005810036 -0.00054539825 0.00093033891 -0.0021279515 -389.40048 0 1806400 -389.40048 -389.40048 -3.4300233e-06 2.1567603e-05 -3.3885609e-05 2.0279365e-06 -389.40048 0 1806500 -389.40048 -389.40048 -2.7639971e-06 -3.0730587e-06 -2.9023973e-06 -2.3165352e-06 -389.40048 0 1806586 -389.40048 -389.40048 -2.0223423e-08 -7.7621481e-08 9.0076742e-08 -7.3125531e-08 -389.40048 0 Loop time of 0.735021 on 1 procs for 679 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 = -389.400355486 -389.400477013 -389.400477013 Force two-norm initial, final = 0.144597 3.17462e-10 Force max component initial, final = 0.113344 1.08613e-10 Final line search alpha, max atom move = 1 1.08613e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63767 | 0.63767 | 0.63767 | 0.0 | 86.76 Neigh | 0.0061862 | 0.0061862 | 0.0061862 | 0.0 | 0.84 Comm | 0.021205 | 0.021205 | 0.021205 | 0.0 | 2.89 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.10 Other | | 0.0691 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1806586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806586 -389.41574 -389.41574 -3.7582002 -78.448014 19.734881 47.438532 -389.41574 0 1806600 -389.41586 -389.41586 2.6313487 2.5884725 4.5059386 0.79963505 -389.41586 0 1806700 -389.41586 -389.41586 -0.0034489847 0.00038125301 -0.015699658 0.0049714505 -389.41586 0 1806768 -389.41586 -389.41586 -5.3478234e-05 -0.001623739 0.0014801826 -1.6878246e-05 -389.41586 0 Loop time of 0.20645 on 1 procs for 182 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 = -389.415740312 -389.415863004 -389.415863004 Force two-norm initial, final = 0.120286 9.77044e-06 Force max component initial, final = 0.094594 2.60278e-06 Final line search alpha, max atom move = 1 2.60278e-06 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17665 | 0.17665 | 0.17665 | 0.0 | 85.57 Neigh | 0.0044997 | 0.0044997 | 0.0044997 | 0.0 | 2.18 Comm | 0.0060163 | 0.0060163 | 0.0060163 | 0.0 | 2.91 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.11 Other | | 0.01902 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806768 -389.43137 -389.43137 -16.522335 -82.524952 21.5556 11.402347 -389.43137 0 1806800 -389.43148 -389.43148 -0.24453249 -1.0714572 -0.38005528 0.71791498 -389.43148 0 1806900 -389.43148 -389.43148 -0.066473612 -0.018100061 -0.11337419 -0.067946588 -389.43148 0 1807000 -389.43148 -389.43148 -0.010198304 -0.035532309 -0.0012296707 0.0061670695 -389.43148 0 1807100 -389.43148 -389.43148 -0.0022428039 0.00036600659 0.00052608187 -0.0076205001 -389.43148 0 1807158 -389.43148 -389.43148 -0.00068894325 -0.00042181554 -0.0010965714 -0.00054844286 -389.43148 0 Loop time of 0.41633 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431373995 -389.431481607 -389.431481607 Force two-norm initial, final = 0.110509 1.56848e-06 Force max component initial, final = 0.0995092 1.32213e-06 Final line search alpha, max atom move = 1 1.32213e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36209 | 0.36209 | 0.36209 | 0.0 | 86.97 Neigh | 0.0034802 | 0.0034802 | 0.0034802 | 0.0 | 0.84 Comm | 0.011867 | 0.011867 | 0.011867 | 0.0 | 2.85 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.11 Other | | 0.03837 | | | 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: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807158 -389.44359 -389.44359 -18.339301 -74.135837 27.332461 -8.214525 -389.44359 0 1807200 -389.44365 -389.44365 0.0091211398 0.12035084 -0.073042962 -0.019944458 -389.44365 0 1807300 -389.44365 -389.44365 0.0072036669 0.036607703 -0.052157523 0.037160821 -389.44365 0 1807400 -389.44365 -389.44365 0.048388816 0.057261961 0.041860302 0.046044186 -389.44365 0 1807500 -389.44365 -389.44365 -0.019477747 -0.020645129 -0.017442968 -0.020345142 -389.44365 0 1807574 -389.44365 -389.44365 -0.00014225191 0.0040631684 -0.0040830603 -0.0004068638 -389.44365 0 Loop time of 0.458447 on 1 procs for 416 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 = -389.443591305 -389.443654593 -389.443654593 Force two-norm initial, final = 0.0997906 7e-06 Force max component initial, final = 0.089391 4.92276e-06 Final line search alpha, max atom move = 1 4.92276e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40191 | 0.40191 | 0.40191 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013005 | 0.013005 | 0.013005 | 0.0 | 2.84 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.10 Other | | 0.043 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807574 -389.44848 -389.44848 -8.6849469 -54.758227 37.200825 -8.4974382 -389.44848 0 1807600 -389.44849 -389.44849 1.4070205 1.0271226 1.4768247 1.7171141 -389.44849 0 1807700 -389.44849 -389.44849 0.376162 0.58572162 0.03033246 0.51243191 -389.44849 0 1807800 -389.44849 -389.44849 0.047995371 0.02351315 0.090513548 0.029959414 -389.44849 0 1807900 -389.44849 -389.44849 0.015444508 0.033676894 0.018687649 -0.0060310176 -389.44849 0 1808000 -389.44849 -389.44849 -0.0010879784 -0.0010787333 -0.0011301437 -0.0010550584 -389.44849 0 1808100 -389.44849 -389.44849 3.1413541e-08 -3.0929222e-06 -3.9056492e-06 7.092812e-06 -389.44849 0 1808200 -389.44849 -389.44849 -8.3925218e-08 -4.6092897e-08 -6.4676428e-08 -1.4100633e-07 -389.44849 0 1808234 -389.44849 -389.44849 -3.2174939e-09 -1.2375172e-08 -1.5838472e-09 4.3065371e-09 -389.44849 0 Loop time of 0.693682 on 1 procs for 660 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 = -389.448477162 -389.448490375 -389.448490375 Force two-norm initial, final = 0.0811784 1.92449e-11 Force max component initial, final = 0.066024 1.49222e-11 Final line search alpha, max atom move = 1 1.49222e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60846 | 0.60846 | 0.60846 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01941 | 0.01941 | 0.01941 | 0.0 | 2.80 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.10 Other | | 0.06495 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1808234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808234 -389.4423 -389.4423 10.96136 -29.118427 51.342559 10.65995 -389.4423 0 1808300 -389.44232 -389.44232 -0.20176263 -0.28116729 -0.21319723 -0.11092337 -389.44232 0 1808400 -389.44232 -389.44232 2.5754378e-06 -4.3041252e-05 -4.3094261e-05 9.3861827e-05 -389.44232 0 1808448 -389.44232 -389.44232 3.5174435e-06 0.00034361209 0.00011148135 -0.00044454111 -389.44232 0 Loop time of 0.21593 on 1 procs for 214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442299246 -389.442317117 -389.442317117 Force two-norm initial, final = 0.0735684 7.03681e-07 Force max component initial, final = 0.0619048 5.35999e-07 Final line search alpha, max atom move = 1 5.35999e-07 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19009 | 0.19009 | 0.19009 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006006 | 0.006006 | 0.006006 | 0.0 | 2.78 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.02 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.10 Other | | 0.01958 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808448 -389.42203 -389.42203 38.36832 -3.1482281 69.618106 48.635083 -389.42203 0 1808500 -389.42219 -389.42219 -0.089858023 -0.51774428 0.94875253 -0.70058232 -389.42219 0 1808600 -389.42219 -389.42219 0.00068686856 -0.045018485 0.020812165 0.026266926 -389.42219 0 1808700 -389.42219 -389.42219 -0.00027043947 -8.946886e-05 -0.00062092138 -0.00010092817 -389.42219 0 1808800 -389.42219 -389.42219 -1.0216433e-06 -3.4545174e-08 -5.0011671e-06 1.9707823e-06 -389.42219 0 1808900 -389.42219 -389.42219 7.143121e-09 1.9094226e-07 -2.7439572e-07 1.0488282e-07 -389.42219 0 1809000 -389.42219 -389.42219 -7.4682988e-09 -2.3629471e-08 2.1423357e-08 -2.0198782e-08 -389.42219 0 1809010 -389.42219 -389.42219 1.2342597e-08 9.5598458e-10 1.4116694e-08 2.1955112e-08 -389.42219 0 Loop time of 0.598561 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 = -389.422025899 -389.422192486 -389.422192486 Force two-norm initial, final = 0.111372 3.22507e-11 Force max component initial, final = 0.0839415 2.64729e-11 Final line search alpha, max atom move = 1 2.64729e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52369 | 0.52369 | 0.52369 | 0.0 | 87.49 Neigh | 0.0020611 | 0.0020611 | 0.0020611 | 0.0 | 0.34 Comm | 0.016702 | 0.016702 | 0.016702 | 0.0 | 2.79 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.10 Other | | 0.05538 | | | 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: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809010 -389.38587 -389.38587 70.519083 16.202886 91.360487 103.99388 -389.38587 0 1809100 -389.38644 -389.38644 -0.39453152 -1.1898961 0.99513498 -0.98883342 -389.38644 0 1809200 -389.38644 -389.38644 0.034502824 0.36621707 0.14355875 -0.40626734 -389.38644 0 1809300 -389.38644 -389.38644 -6.4225855e-05 -0.00045982417 -0.00035121841 0.00061836502 -389.38644 0 1809400 -389.38644 -389.38644 9.5213494e-06 1.8324286e-05 6.6487059e-07 9.5748913e-06 -389.38644 0 1809490 -389.38644 -389.38644 4.5199403e-09 4.7784285e-08 -2.5929764e-08 -8.2947005e-09 -389.38644 0 Loop time of 0.53704 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385873044 -389.386443375 -389.386443375 Force two-norm initial, final = 0.185432 7.09242e-11 Force max component initial, final = 0.125398 5.76314e-11 Final line search alpha, max atom move = 1 5.76314e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45727 | 0.45727 | 0.45727 | 0.0 | 85.15 Neigh | 0.015295 | 0.015295 | 0.015295 | 0.0 | 2.85 Comm | 0.015489 | 0.015489 | 0.015489 | 0.0 | 2.88 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.04842 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1809490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809490 -389.3338 -389.3338 106.5522 27.461119 115.40799 176.78749 -389.3338 0 1809500 -389.33495 -389.33495 11.791788 78.564918 -48.310433 5.120879 -389.33495 0 1809600 -389.33516 -389.33516 -0.41628245 -0.3178991 -0.67037022 -0.26057804 -389.33516 0 1809700 -389.33517 -389.33517 -0.016012932 0.29941765 -0.57392338 0.22646694 -389.33517 0 1809800 -389.33517 -389.33517 0.00045221971 -0.11476204 0.11356273 0.0025559745 -389.33517 0 1809900 -389.33517 -389.33517 -0.00077152494 -0.0024996794 -0.0018015709 0.0019866754 -389.33517 0 1809913 -389.33517 -389.33517 0.000125944 -0.0018201693 0.002743417 -0.00054541569 -389.33517 0 Loop time of 0.497159 on 1 procs for 423 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 = -389.333804294 -389.335166003 -389.335166003 Force two-norm initial, final = 0.281796 7.87689e-06 Force max component initial, final = 0.213201 3.30868e-06 Final line search alpha, max atom move = 1 3.30868e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41989 | 0.41989 | 0.41989 | 0.0 | 84.46 Neigh | 0.016288 | 0.016288 | 0.016288 | 0.0 | 3.28 Comm | 0.014635 | 0.014635 | 0.014635 | 0.0 | 2.94 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.09 Other | | 0.04579 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1809913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809913 -389.26809 -389.26809 154.07285 52.613663 140.76381 268.84106 -389.26809 0 1810000 -389.27078 -389.27078 13.016297 25.318133 3.143481 10.587276 -389.27078 0 1810100 -389.27081 -389.27081 -0.03766343 -0.1790933 -0.133117 0.19922001 -389.27081 0 1810200 -389.27081 -389.27081 -0.010616208 -0.030992741 -0.02081772 0.019961836 -389.27081 0 1810300 -389.27081 -389.27081 0.054321784 0.047461202 0.057810431 0.057693721 -389.27081 0 1810400 -389.27081 -389.27081 -2.5338568e-05 -0.00021925727 -6.9950766e-05 0.00021319233 -389.27081 0 1810500 -389.27081 -389.27081 -3.7095255e-08 -5.1889277e-07 -3.6489987e-06 4.0566058e-06 -389.27081 0 1810600 -389.27081 -389.27081 -2.7990665e-09 -1.3951507e-08 6.1835564e-09 -6.2924888e-10 -389.27081 0 1810700 -389.27081 -389.27081 -9.3996223e-10 -2.2196872e-09 -1.0118808e-08 9.5186083e-09 -389.27081 0 1810709 -389.27081 -389.27081 2.7514593e-09 1.0524852e-08 4.230038e-09 -6.5005117e-09 -389.27081 0 Loop time of 0.894531 on 1 procs for 796 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268087084 -389.270806884 -389.270806884 Force two-norm initial, final = 0.402868 1.69234e-11 Force max component initial, final = 0.324283 1.27017e-11 Final line search alpha, max atom move = 1 1.27017e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76452 | 0.76452 | 0.76452 | 0.0 | 85.47 Neigh | 0.022653 | 0.022653 | 0.022653 | 0.0 | 2.53 Comm | 0.025746 | 0.025746 | 0.025746 | 0.0 | 2.88 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.09 Other | | 0.08062 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1810709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810709 -389.19393 -389.19393 212.4213 98.087365 165.10072 374.07581 -389.19393 0 1810800 -389.19865 -389.19865 -18.932961 -29.867286 -43.609755 16.678159 -389.19865 0 1810900 -389.1987 -389.1987 -2.548564 -5.0043377 3.0326054 -5.6739597 -389.1987 0 1811000 -389.19871 -389.19871 -0.37528031 -1.1878722 0.76989229 -0.70786107 -389.19871 0 1811100 -389.19871 -389.19871 -0.018144463 -0.17307209 0.17430526 -0.055666562 -389.19871 0 1811200 -389.19871 -389.19871 -0.0036874005 -0.017583128 0.0052342117 0.0012867152 -389.19871 0 1811300 -389.19871 -389.19871 -8.8971769e-06 -2.055891e-05 1.4893064e-07 -6.2815512e-06 -389.19871 0 1811400 -389.19871 -389.19871 -1.6247658e-06 -2.012096e-06 -4.4736177e-07 -2.4148395e-06 -389.19871 0 1811476 -389.19871 -389.19871 1.5536034e-07 1.3205441e-07 1.093674e-07 2.2465922e-07 -389.19871 0 Loop time of 0.876193 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.19393332 -389.19870537 -389.19870537 Force two-norm initial, final = 0.543362 3.5467e-10 Force max component initial, final = 0.451364 2.71077e-10 Final line search alpha, max atom move = 1 2.71077e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72227 | 0.72227 | 0.72227 | 0.0 | 82.43 Neigh | 0.050779 | 0.050779 | 0.050779 | 0.0 | 5.80 Comm | 0.026322 | 0.026322 | 0.026322 | 0.0 | 3.00 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.09 Other | | 0.0759 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811476 -389.11956 -389.11956 275.17454 159.3305 184.73023 481.4629 -389.11956 0 1811500 -389.12588 -389.12588 30.391874 85.661991 -90.006745 95.520375 -389.12588 0 1811600 -389.12698 -389.12698 -1.2282509 -2.0083295 -3.3130554 1.6366322 -389.12698 0 1811700 -389.12699 -389.12699 0.022482373 -0.37503878 0.95660316 -0.51411726 -389.12699 0 1811800 -389.127 -389.127 -0.081551846 0.20264136 -0.25940806 -0.18788884 -389.127 0 1811900 -389.127 -389.127 0.064856629 0.064819733 0.079326814 0.050423339 -389.127 0 1812000 -389.127 -389.127 -0.0065473298 -0.0044791181 -0.002596034 -0.012566837 -389.127 0 1812100 -389.127 -389.127 4.875051e-07 -3.4954092e-05 -4.5947474e-05 8.2364082e-05 -389.127 0 1812200 -389.127 -389.127 -1.4788735e-05 -1.1087002e-05 -9.5054222e-06 -2.3773779e-05 -389.127 0 1812300 -389.127 -389.127 3.07554e-08 -1.8966571e-08 5.0560307e-08 6.0672464e-08 -389.127 0 1812330 -389.127 -389.127 7.0454857e-09 6.497634e-09 4.1228467e-09 1.0515976e-08 -389.127 0 Loop time of 0.958318 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.11956193 -389.126995171 -389.126995171 Force two-norm initial, final = 0.690057 2.04485e-11 Force max component initial, final = 0.581213 1.26948e-11 Final line search alpha, max atom move = 1 1.26948e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81188 | 0.81188 | 0.81188 | 0.0 | 84.72 Neigh | 0.031631 | 0.031631 | 0.031631 | 0.0 | 3.30 Comm | 0.028016 | 0.028016 | 0.028016 | 0.0 | 2.92 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.10 Other | | 0.08563 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 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 : 1812330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812330 -389.05518 -389.05518 333.56702 229.58274 195.11597 576.00235 -389.05518 0 1812400 -389.06502 -389.06502 -2.3101616 -9.8671127 42.089741 -39.153113 -389.06502 0 1812500 -389.06534 -389.06534 5.1511853 4.5619465 6.5077782 4.3838313 -389.06534 0 1812600 -389.06535 -389.06535 1.3741981 1.3695722 1.2250943 1.5279279 -389.06535 0 1812700 -389.06535 -389.06535 0.10628684 0.042650824 -0.16189913 0.43810883 -389.06535 0 1812800 -389.06535 -389.06535 0.0052280713 0.0068214696 0.0038822709 0.0049804734 -389.06535 0 1812900 -389.06535 -389.06535 0.00025586087 0.00034190536 -9.7906791e-05 0.00052358403 -389.06535 0 1812936 -389.06535 -389.06535 0.00078752868 0.00010276762 0.0018482741 0.00041154438 -389.06535 0 Loop time of 0.721433 on 1 procs for 606 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 = -389.055183051 -389.065354665 -389.065354665 Force two-norm initial, final = 0.823586 2.31134e-06 Force max component initial, final = 0.695791 2.2342e-06 Final line search alpha, max atom move = 1 2.2342e-06 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57454 | 0.57454 | 0.57454 | 0.0 | 79.64 Neigh | 0.06294 | 0.06294 | 0.06294 | 0.0 | 8.72 Comm | 0.022633 | 0.022633 | 0.022633 | 0.0 | 3.14 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.09 Other | | 0.06059 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 135 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812936 -389.01035 -389.01035 376.0049 297.16051 192.01375 638.84045 -389.01035 0 1813000 -389.02152 -389.02152 -101.79902 -202.56095 -1.6760359 -101.16007 -389.02152 0 1813100 -389.02219 -389.02219 -6.7720914 -10.371532 -0.54095499 -9.403787 -389.02219 0 1813200 -389.0222 -389.0222 0.63827213 1.2563557 0.61996739 0.038493338 -389.0222 0 1813300 -389.02221 -389.02221 0.93678317 0.76358674 0.8983114 1.1484514 -389.02221 0 1813400 -389.02221 -389.02221 0.035240306 0.018806562 0.026214263 0.060700092 -389.02221 0 1813500 -389.02221 -389.02221 0.0010344893 0.0010963132 0.0009204622 0.0010866924 -389.02221 0 1813507 -389.02221 -389.02221 -0.0086951206 -0.0020555837 -0.0096505982 -0.01437918 -389.02221 0 Loop time of 0.682017 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.010346173 -389.022205526 -389.022205526 Force two-norm initial, final = 0.918204 2.11632e-05 Force max component initial, final = 0.772333 1.73844e-05 Final line search alpha, max atom move = 1 1.73844e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55296 | 0.55296 | 0.55296 | 0.0 | 81.08 Neigh | 0.047771 | 0.047771 | 0.047771 | 0.0 | 7.00 Comm | 0.021039 | 0.021039 | 0.021039 | 0.0 | 3.08 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.09 Other | | 0.05952 | | | 8.73 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 = 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 : 1813507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813507 -388.98985 -388.98985 390.67387 345.85843 173.86503 652.29816 -388.98985 0 1813600 -389.00103 -389.00103 -1.9777213 0.62616507 -11.388164 4.828835 -389.00103 0 1813700 -389.00121 -389.00121 1.2210965 -0.47462696 3.8024447 0.3354718 -389.00121 0 1813800 -389.00121 -389.00121 -0.60163342 -0.08820002 -1.3516114 -0.36508888 -389.00121 0 1813900 -389.00121 -389.00121 0.01363742 -1.2223024 -0.2800087 1.5432234 -389.00121 0 1814000 -389.00121 -389.00121 0.14369372 0.15652279 0.25788196 0.016676413 -389.00121 0 1814100 -389.00121 -389.00121 -0.01560969 -0.029142443 -0.015077054 -0.0026095738 -389.00121 0 1814200 -389.00121 -389.00121 0.0022852727 0.00086775119 0.027345741 -0.021357674 -389.00121 0 1814300 -389.00121 -389.00121 -4.1904791e-06 4.1430838e-05 -7.1810561e-05 1.7808286e-05 -389.00121 0 1814400 -389.00121 -389.00121 8.4598392e-08 7.7875901e-07 3.5640538e-06 -4.0890176e-06 -389.00121 0 1814464 -389.00121 -389.00121 -3.6588601e-07 -4.914487e-07 -2.6292666e-07 -3.4328266e-07 -389.00121 0 Loop time of 1.06155 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989848042 -389.001211232 -389.001211232 Force two-norm initial, final = 0.947791 7.98096e-10 Force max component initial, final = 0.789344 5.95183e-10 Final line search alpha, max atom move = 1 5.95183e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88002 | 0.88002 | 0.88002 | 0.0 | 82.90 Neigh | 0.055208 | 0.055208 | 0.055208 | 0.0 | 5.20 Comm | 0.032047 | 0.032047 | 0.032047 | 0.0 | 3.02 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.09 Other | | 0.09309 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 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 = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814464 -388.99102 -388.99102 372.50175 362.19474 144.08528 611.22524 -388.99102 0 1814500 -388.99901 -388.99901 18.579629 0.077299719 -0.41532211 56.076909 -388.99901 0 1814600 -388.99986 -388.99986 5.4937395 6.5204201 4.8873785 5.0734197 -388.99986 0 1814700 -388.99987 -388.99987 0.064590571 0.064025769 0.28708716 -0.15734122 -388.99987 0 1814800 -388.99987 -388.99987 0.13117607 0.15279527 0.11789584 0.12283709 -388.99987 0 1814900 -388.99987 -388.99987 -0.091330851 -0.097600898 -0.07943905 -0.096952605 -388.99987 0 1815000 -388.99987 -388.99987 0.00052338239 -0.011338659 -0.017612 0.030520806 -388.99987 0 1815100 -388.99987 -388.99987 -0.0049974903 0.032769669 -0.018512062 -0.029250079 -388.99987 0 1815200 -388.99987 -388.99987 0.00025065604 -0.00061820565 0.00022560193 0.0011445718 -388.99987 0 1815300 -388.99987 -388.99987 -3.3996687e-06 1.0733099e-05 1.511684e-05 -3.6048945e-05 -388.99987 0 1815400 -388.99987 -388.99987 1.2731523e-07 2.5122416e-07 7.8162867e-08 5.2558656e-08 -388.99987 0 1815500 -388.99987 -388.99987 -8.5945881e-09 -1.3325244e-08 -5.1091888e-09 -7.3493316e-09 -388.99987 0 1815522 -388.99987 -388.99987 -2.9551406e-09 -2.2399264e-09 -3.6728911e-09 -2.9526044e-09 -388.99987 0 Loop time of 1.15573 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99101886 -388.999870944 -388.999870944 Force two-norm initial, final = 0.901449 8.30188e-12 Force max component initial, final = 0.740336 4.4532e-12 Final line search alpha, max atom move = 1 4.4532e-12 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98359 | 0.98359 | 0.98359 | 0.0 | 85.11 Neigh | 0.033378 | 0.033378 | 0.033378 | 0.0 | 2.89 Comm | 0.033435 | 0.033435 | 0.033435 | 0.0 | 2.89 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.09 Other | | 0.104 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 66 Dangerous builds = 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 : 1815522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815522 -389.00596 -389.00596 326.83622 343.41549 109.28361 527.80957 -389.00596 0 1815600 -389.01153 -389.01153 5.5456421 3.5469197 5.1086663 7.9813402 -389.01153 0 1815700 -389.01172 -389.01172 -1.2567327 -0.055243821 -0.23543256 -3.4795217 -389.01172 0 1815800 -389.01172 -389.01172 -0.45976393 -0.66339467 0.18363964 -0.89953677 -389.01172 0 1815900 -389.01172 -389.01172 0.0030880931 0.037288623 0.058644554 -0.086668897 -389.01172 0 1816000 -389.01172 -389.01172 0.009778098 0.029355892 0.031096124 -0.031117722 -389.01172 0 1816100 -389.01172 -389.01172 0.0067449179 0.016463988 0.011027644 -0.0072568777 -389.01172 0 1816200 -389.01172 -389.01172 0.0013492131 0.0020741678 0.0020488827 -7.5411352e-05 -389.01172 0 1816300 -389.01172 -389.01172 -0.00013783572 -0.00017607617 -9.5450415e-05 -0.00014198059 -389.01172 0 1816400 -389.01172 -389.01172 -1.8866857e-08 -1.874031e-08 -1.7454036e-08 -2.0406226e-08 -389.01172 0 1816423 -389.01172 -389.01172 1.3693112e-08 8.366443e-09 1.8733028e-08 1.3979866e-08 -389.01172 0 Loop time of 1.03585 on 1 procs for 901 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 = -389.005964257 -389.01171758 -389.01171758 Force two-norm initial, final = 0.791868 3.10915e-11 Force max component initial, final = 0.639825 2.27281e-11 Final line search alpha, max atom move = 1 2.27281e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86227 | 0.86227 | 0.86227 | 0.0 | 83.24 Neigh | 0.047017 | 0.047017 | 0.047017 | 0.0 | 4.54 Comm | 0.031388 | 0.031388 | 0.031388 | 0.0 | 3.03 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.10 Other | | 0.0939 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816423 -389.02639 -389.02639 263.76865 296.00313 74.892615 420.41021 -389.02639 0 1816500 -389.02955 -389.02955 1.6927318 14.124314 1.5317859 -10.577904 -389.02955 0 1816600 -389.0296 -389.0296 0.34700709 1.716294 -1.3439206 0.66864791 -389.0296 0 1816700 -389.0296 -389.0296 0.3404533 -0.40555507 0.50304748 0.92386749 -389.0296 0 1816800 -389.0296 -389.0296 0.082236239 0.095001987 0.061807063 0.089899667 -389.0296 0 1816900 -389.0296 -389.0296 0.010046441 0.0099990697 0.0096497726 0.01049048 -389.0296 0 1817000 -389.0296 -389.0296 0.00052016633 0.00074648467 0.0002075029 0.00060651141 -389.0296 0 1817100 -389.0296 -389.0296 1.6070833e-06 -1.1673297e-05 -1.1102891e-05 2.7597438e-05 -389.0296 0 1817200 -389.0296 -389.0296 -5.2703331e-07 -6.7874029e-07 -4.3736692e-07 -4.6499271e-07 -389.0296 0 1817263 -389.0296 -389.0296 8.9586996e-08 1.3113605e-07 8.7252251e-08 5.0372689e-08 -389.0296 0 Loop time of 0.958301 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.026392987 -389.029598267 -389.029598267 Force two-norm initial, final = 0.642178 2.03854e-10 Force max component initial, final = 0.509963 1.59111e-10 Final line search alpha, max atom move = 1 1.59111e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80328 | 0.80328 | 0.80328 | 0.0 | 83.82 Neigh | 0.039494 | 0.039494 | 0.039494 | 0.0 | 4.12 Comm | 0.028538 | 0.028538 | 0.028538 | 0.0 | 2.98 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.10 Other | | 0.08585 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1817263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817263 -389.04598 -389.04598 191.80092 229.76571 43.688062 301.94898 -389.04598 0 1817300 -389.04738 -389.04738 -6.3163918 -24.259318 -16.963019 22.273162 -389.04738 0 1817400 -389.04747 -389.04747 -4.6987459 -6.8159748 -0.5040666 -6.7761963 -389.04747 0 1817500 -389.04747 -389.04747 -3.5562963 -1.3786631 -2.2076872 -7.0825387 -389.04747 0 1817600 -389.04748 -389.04748 -2.2340886 -2.5112259 -0.043679408 -4.1473605 -389.04748 0 1817700 -389.04749 -389.04749 -0.024576878 0.062111623 1.0581349 -1.1939772 -389.04749 0 1817800 -389.04749 -389.04749 0.14250878 0.12081729 0.15426982 0.15243925 -389.04749 0 1817900 -389.04749 -389.04749 -0.0050935871 -0.0029040098 -0.046283879 0.033907128 -389.04749 0 1817971 -389.04749 -389.04749 0.00073042598 -0.0016564486 -0.00013923715 0.0039869636 -389.04749 0 Loop time of 0.782349 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.045984946 -389.047485805 -389.047485805 Force two-norm initial, final = 0.47131 9.94028e-06 Force max component initial, final = 0.366441 4.83863e-06 Final line search alpha, max atom move = 1 4.83863e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64066 | 0.64066 | 0.64066 | 0.0 | 81.89 Neigh | 0.048527 | 0.048527 | 0.048527 | 0.0 | 6.20 Comm | 0.023987 | 0.023987 | 0.023987 | 0.0 | 3.07 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.04 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.10 Other | | 0.06808 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19366 ave 19366 max 19366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19366 Ave neighs/atom = 166.948 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817971 -389.06042 -389.06042 118.73037 155.17834 16.620971 184.39179 -389.06042 0 1818000 -389.06089 -389.06089 12.719926 7.7153491 21.976572 8.4678565 -389.06089 0 1818100 -389.06094 -389.06094 4.1745721 0.68392568 1.5275876 10.312203 -389.06094 0 1818200 -389.06095 -389.06095 1.2289078 2.5414748 -0.72445959 1.8697081 -389.06095 0 1818300 -389.06095 -389.06095 1.217527 0.31082504 2.8567662 0.48498973 -389.06095 0 1818400 -389.06095 -389.06095 0.095057942 0.18292287 -0.072137579 0.17438853 -389.06095 0 1818500 -389.06095 -389.06095 0.1034868 -0.093386407 0.080391101 0.32345571 -389.06095 0 1818600 -389.06095 -389.06095 0.023385945 0.13267209 -0.040876527 -0.021637724 -389.06095 0 1818700 -389.06095 -389.06095 -0.046017564 -0.039179228 -0.058820845 -0.040052619 -389.06095 0 1818800 -389.06095 -389.06095 -7.1754995e-05 -0.0017178175 0.00070818915 0.00079436337 -389.06095 0 1818900 -389.06095 -389.06095 1.8966782e-05 1.4708656e-05 1.4551026e-05 2.7640664e-05 -389.06095 0 1819000 -389.06095 -389.06095 3.6909935e-07 1.5243498e-06 -1.951793e-07 -2.2187242e-07 -389.06095 0 1819100 -389.06095 -389.06095 -1.4000606e-09 6.2696814e-09 -1.7923014e-08 7.4531506e-09 -389.06095 0 1819174 -389.06095 -389.06095 8.0318078e-10 -6.0499383e-09 1.2628369e-08 -4.1688883e-09 -389.06095 0 Loop time of 1.31229 on 1 procs for 1203 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060415561 -389.060950278 -389.060950278 Force two-norm initial, final = 0.297761 2.0494e-11 Force max component initial, final = 0.223846 1.53349e-11 Final line search alpha, max atom move = 1 1.53349e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1167 | 1.1167 | 1.1167 | 0.0 | 85.10 Neigh | 0.03629 | 0.03629 | 0.03629 | 0.0 | 2.77 Comm | 0.038642 | 0.038642 | 0.038642 | 0.0 | 2.94 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.10 Other | | 0.1191 | | | 9.08 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: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 166.81 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 : 1819174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819174 -389.06714 -389.06714 49.737319 79.769092 -6.9690798 76.411945 -389.06714 0 1819200 -389.06722 -389.06722 -8.7298441 -24.634962 7.2559061 -8.810477 -389.06722 0 1819300 -389.06723 -389.06723 0.67651984 -0.11526244 0.65486257 1.4899594 -389.06723 0 1819400 -389.06723 -389.06723 0.38833675 0.39607554 0.85630594 -0.087371246 -389.06723 0 1819500 -389.06723 -389.06723 0.18829272 0.24330701 -0.047319235 0.36889038 -389.06723 0 1819600 -389.06723 -389.06723 0.0029611494 0.0037102498 0.0038370128 0.0013361856 -389.06723 0 1819700 -389.06723 -389.06723 -0.00015109378 -7.8784033e-05 -0.00029998483 -7.4512474e-05 -389.06723 0 1819800 -389.06723 -389.06723 -3.2769305e-07 6.3507605e-07 -2.4789982e-06 8.6084297e-07 -389.06723 0 1819900 -389.06723 -389.06723 -1.7693423e-08 -2.3039796e-08 -2.0193352e-07 1.7189305e-07 -389.06723 0 1820000 -389.06723 -389.06723 2.469411e-08 1.663996e-08 4.100136e-08 1.6441008e-08 -389.06723 0 1820035 -389.06723 -389.06723 -6.5505977e-09 -1.2472793e-09 -1.5724309e-08 -2.6802052e-09 -389.06723 0 Loop time of 0.933742 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.067139008 -389.067230989 -389.067230989 Force two-norm initial, final = 0.136061 2.11179e-11 Force max component initial, final = 0.0968552 1.90951e-11 Final line search alpha, max atom move = 1 1.90951e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81062 | 0.81062 | 0.81062 | 0.0 | 86.81 Neigh | 0.0078344 | 0.0078344 | 0.0078344 | 0.0 | 0.84 Comm | 0.026973 | 0.026973 | 0.026973 | 0.0 | 2.89 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.11 Other | | 0.08712 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 166.81 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820035 -389.06507 -389.06507 -16.610163 4.3884409 -28.792608 -25.426322 -389.06507 0 1820100 -389.06508 -389.06508 0.83548631 0.82566739 0.81428842 0.86650311 -389.06508 0 1820200 -389.06508 -389.06508 -0.0076243278 0.006117581 -0.035228921 0.0062383565 -389.06508 0 1820229 -389.06508 -389.06508 0.019103358 0.021004824 -0.0042933471 0.040598597 -389.06508 0 Loop time of 0.223943 on 1 procs for 194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.065066794 -389.065077197 -389.065077197 Force two-norm initial, final = 0.0474758 6.06346e-05 Force max component initial, final = 0.0349625 4.92982e-05 Final line search alpha, max atom move = 1 4.92982e-05 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19226 | 0.19226 | 0.19226 | 0.0 | 85.85 Neigh | 0.0035651 | 0.0035651 | 0.0035651 | 0.0 | 1.59 Comm | 0.0064926 | 0.0064926 | 0.0064926 | 0.0 | 2.90 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.10 Other | | 0.02135 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1820229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820229 -389.0544 -389.0544 -82.271726 -70.779621 -50.582878 -125.45268 -389.0544 0 1820300 -389.05464 -389.05464 0.78149203 1.4907041 -0.68812187 1.5418939 -389.05464 0 1820400 -389.05465 -389.05465 0.21482661 0.26756104 -0.021513833 0.39843262 -389.05465 0 1820500 -389.05465 -389.05465 0.35913564 0.66470202 0.56684364 -0.15413874 -389.05465 0 1820600 -389.05465 -389.05465 0.25299332 0.40615089 0.14584364 0.20698542 -389.05465 0 1820700 -389.05465 -389.05465 0.035307325 -0.00082944135 0.15517617 -0.048424756 -389.05465 0 1820800 -389.05465 -389.05465 0.024903391 0.036535817 0.0092041504 0.028970207 -389.05465 0 1820900 -389.05465 -389.05465 0.0012352606 0.00054180566 0.0012790409 0.0018849351 -389.05465 0 1821000 -389.05465 -389.05465 2.1147928e-06 6.8637815e-06 -1.1096633e-06 5.9026035e-07 -389.05465 0 1821100 -389.05465 -389.05465 -1.6193538e-09 -1.4002781e-08 1.5022597e-09 7.6424601e-09 -389.05465 0 1821106 -389.05465 -389.05465 -1.2147296e-08 -8.583164e-09 -2.3542438e-08 -4.3162862e-09 -389.05465 0 Loop time of 0.948986 on 1 procs for 877 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 = -389.054397052 -389.054645941 -389.054645941 Force two-norm initial, final = 0.188625 6.00269e-11 Force max component initial, final = 0.152332 2.85826e-11 Final line search alpha, max atom move = 1 2.85826e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8174 | 0.8174 | 0.8174 | 0.0 | 86.13 Neigh | 0.014436 | 0.014436 | 0.014436 | 0.0 | 1.52 Comm | 0.027595 | 0.027595 | 0.027595 | 0.0 | 2.91 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.10 Other | | 0.08835 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1821106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821106 -389.03667 -389.03667 -149.34991 -145.69668 -74.06615 -228.28689 -389.03667 0 1821200 -389.03754 -389.03754 -3.584746 -11.293017 2.5643321 -2.0255525 -389.03754 0 1821300 -389.03755 -389.03755 -0.49273027 -0.52395266 -0.040406397 -0.91383176 -389.03755 0 1821400 -389.03755 -389.03755 -0.16772889 -0.10747966 -0.24856384 -0.14714318 -389.03755 0 1821500 -389.03755 -389.03755 -0.064522796 0.4079723 -0.22115222 -0.38038847 -389.03755 0 1821600 -389.03755 -389.03755 -0.0027922285 -0.0034210675 -0.0023479852 -0.0026076329 -389.03755 0 1821700 -389.03755 -389.03755 -0.00063332972 -0.00048481959 -0.00054095547 -0.0008742141 -389.03755 0 1821800 -389.03755 -389.03755 -2.4231724e-06 -2.3242427e-06 -2.4841362e-06 -2.4611384e-06 -389.03755 0 1821900 -389.03755 -389.03755 9.4441354e-10 2.6598686e-08 -7.8804459e-09 -1.5885e-08 -389.03755 0 1821915 -389.03755 -389.03755 1.1924864e-08 1.7854013e-08 1.3367264e-08 4.5533152e-09 -389.03755 0 Loop time of 0.891763 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036674296 -389.037551427 -389.037551427 Force two-norm initial, final = 0.346741 2.78736e-11 Force max component initial, final = 0.277163 2.16725e-11 Final line search alpha, max atom move = 1 2.16725e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76077 | 0.76077 | 0.76077 | 0.0 | 85.31 Neigh | 0.021568 | 0.021568 | 0.021568 | 0.0 | 2.42 Comm | 0.026147 | 0.026147 | 0.026147 | 0.0 | 2.93 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.09 Other | | 0.08224 | | | 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: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1821915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821915 -389.01499 -389.01499 -219.722 -219.8992 -100.95889 -338.30792 -389.01499 0 1822000 -389.01705 -389.01705 4.9065453 26.232645 -9.0493485 -2.4636607 -389.01705 0 1822100 -389.0171 -389.0171 -0.2921895 1.7700956 -0.17415604 -2.4725081 -389.0171 0 1822200 -389.0171 -389.0171 -1.7943025 -1.2606938 -3.7193049 -0.40290868 -389.0171 0 1822300 -389.0171 -389.0171 0.2135256 0.4548738 -0.082212387 0.26791537 -389.0171 0 1822400 -389.0171 -389.0171 0.014032843 0.032303254 -0.0079526741 0.017747948 -389.0171 0 1822500 -389.0171 -389.0171 0.00031323426 0.00095775089 0.00031631167 -0.00033435977 -389.0171 0 1822600 -389.0171 -389.0171 7.1497564e-06 1.189334e-05 2.0726038e-05 -1.1170109e-05 -389.0171 0 1822700 -389.0171 -389.0171 -1.3577632e-08 9.1866416e-07 -7.9775056e-07 -1.6164649e-07 -389.0171 0 1822800 -389.0171 -389.0171 2.0945678e-08 1.1891757e-08 1.6375376e-08 3.4569901e-08 -389.0171 0 1822900 -389.0171 -389.0171 2.7798404e-09 1.7349522e-09 6.737175e-09 -1.32606e-10 -389.0171 0 1822974 -389.0171 -389.0171 -9.4917052e-09 7.0509421e-09 -6.4965233e-09 -2.9029534e-08 -389.0171 0 Loop time of 1.13975 on 1 procs for 1059 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014991278 -389.017097476 -389.017097476 Force two-norm initial, final = 0.513621 3.72324e-11 Force max component initial, final = 0.410636 3.52349e-11 Final line search alpha, max atom move = 1 3.52349e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96704 | 0.96704 | 0.96704 | 0.0 | 84.85 Neigh | 0.033029 | 0.033029 | 0.033029 | 0.0 | 2.90 Comm | 0.034056 | 0.034056 | 0.034056 | 0.0 | 2.99 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.10 Other | | 0.1043 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 1822974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822974 -388.99443 -388.99443 -292.05014 -288.77833 -131.27644 -456.09565 -388.99443 0 1823000 -388.99811 -388.99811 -276.5195 -278.0465 -297.97644 -253.53556 -388.99811 0 1823100 -388.99869 -388.99869 0.77971204 5.6951383 0.76794302 -4.1239452 -388.99869 0 1823200 -388.99872 -388.99872 -0.3599128 1.2281486 0.55498897 -2.862876 -388.99872 0 1823300 -388.99872 -388.99872 -0.0010877399 -0.037648248 -0.021961409 0.056346437 -388.99872 0 1823400 -388.99872 -388.99872 -0.00082451102 -0.0003832981 -0.0009638015 -0.0011264335 -388.99872 0 1823500 -388.99872 -388.99872 4.8680792e-07 -1.2471061e-05 3.6141062e-06 1.0317378e-05 -388.99872 0 1823600 -388.99872 -388.99872 2.2700492e-06 2.3013227e-06 2.8325004e-06 1.6763244e-06 -388.99872 0 1823680 -388.99872 -388.99872 2.2793827e-09 -2.5746965e-09 2.7380894e-09 6.6747552e-09 -388.99872 0 Loop time of 0.781262 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 = -388.994434265 -388.998719012 -388.998719012 Force two-norm initial, final = 0.686259 4.63726e-11 Force max component initial, final = 0.553382 1.14251e-11 Final line search alpha, max atom move = 1 1.14251e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64272 | 0.64272 | 0.64272 | 0.0 | 82.27 Neigh | 0.044741 | 0.044741 | 0.044741 | 0.0 | 5.73 Comm | 0.024248 | 0.024248 | 0.024248 | 0.0 | 3.10 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.10 Other | | 0.06857 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823680 -388.98267 -388.98267 -361.33442 -343.26555 -163.24624 -577.49147 -388.98267 0 1823700 -388.98885 -388.98885 60.777559 173.60135 -36.774667 45.505995 -388.98885 0 1823800 -388.9904 -388.9904 -20.854018 -20.286932 -14.777558 -27.497563 -388.9904 0 1823900 -388.99043 -388.99043 0.22919602 -1.3643283 0.62325742 1.4286589 -388.99043 0 1824000 -388.99043 -388.99043 -1.015326 -1.1200003 0.11054963 -2.0365274 -388.99043 0 1824100 -388.99043 -388.99043 0.0093752548 0.0037271889 0.028989626 -0.0045910503 -388.99043 0 1824200 -388.99043 -388.99043 -9.336952e-07 -8.336823e-05 0.00019620194 -0.0001156348 -388.99043 0 1824300 -388.99043 -388.99043 2.2910727e-06 -1.5448393e-05 4.282433e-06 1.8039178e-05 -388.99043 0 1824400 -388.99043 -388.99043 -2.4354122e-07 1.8621042e-07 -7.9490109e-07 -1.21933e-07 -388.99043 0 1824500 -388.99043 -388.99043 1.9597692e-08 1.5632261e-08 1.9338027e-08 2.3822788e-08 -388.99043 0 1824534 -388.99043 -388.99043 -7.0271037e-10 -8.2296134e-10 -9.3971079e-09 8.1119381e-09 -388.99043 0 Loop time of 0.925629 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.982670877 -388.990430591 -388.990430591 Force two-norm initial, final = 0.854743 1.63376e-11 Force max component initial, final = 0.700249 1.13836e-11 Final line search alpha, max atom move = 1 1.13836e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77497 | 0.77497 | 0.77497 | 0.0 | 83.72 Neigh | 0.040209 | 0.040209 | 0.040209 | 0.0 | 4.34 Comm | 0.027592 | 0.027592 | 0.027592 | 0.0 | 2.98 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.09 Other | | 0.08183 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1824534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824534 -388.99007 -388.99007 -422.09408 -375.38188 -195.05307 -695.84729 -388.99007 0 1824600 -389.00168 -389.00168 -57.979325 -45.385269 -67.755626 -60.797081 -389.00168 0 1824700 -389.00241 -389.00241 1.1022207 1.2898869 1.4251224 0.5916527 -389.00241 0 1824800 -389.00242 -389.00242 -0.16039608 -0.11477444 -0.18229689 -0.1841169 -389.00242 0 1824900 -389.00242 -389.00242 -0.077360439 -0.042028931 -0.28256442 0.09251203 -389.00242 0 1825000 -389.00242 -389.00242 -0.0045737449 -0.0023131217 -0.0051450825 -0.0062630305 -389.00242 0 1825100 -389.00242 -389.00242 -0.00040734229 -0.00063767587 -0.00038916708 -0.00019518393 -389.00242 0 1825200 -389.00242 -389.00242 -4.5795633e-08 9.1323541e-08 -9.8301947e-07 7.5430903e-07 -389.00242 0 1825260 -389.00242 -389.00242 3.7769973e-07 4.6773912e-07 5.0077829e-07 1.6458179e-07 -389.00242 0 Loop time of 0.848643 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990072954 -389.002416932 -389.002416932 Force two-norm initial, final = 1.00812 8.56606e-10 Force max component initial, final = 0.843046 6.05983e-10 Final line search alpha, max atom move = 1 6.05983e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70664 | 0.70664 | 0.70664 | 0.0 | 83.27 Neigh | 0.039027 | 0.039027 | 0.039027 | 0.0 | 4.60 Comm | 0.025629 | 0.025629 | 0.025629 | 0.0 | 3.02 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.10 Other | | 0.0763 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1825260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825260 -389.0275 -389.0275 -462.30716 -374.98882 -220.87998 -791.05268 -389.0275 0 1825300 -389.04085 -389.04085 -143.37346 -226.60665 44.688828 -248.20255 -389.04085 0 1825400 -389.04362 -389.04362 -3.2258658 1.9433277 0.42975068 -12.050676 -389.04362 0 1825500 -389.04363 -389.04363 -1.0596351 -2.1130123 -0.36436128 -0.7015317 -389.04363 0 1825600 -389.04363 -389.04363 -0.64007813 -0.71270615 -1.489054 0.28152577 -389.04363 0 1825700 -389.04363 -389.04363 0.04372879 -0.0090882189 0.080515227 0.05975936 -389.04363 0 1825800 -389.04363 -389.04363 0.003166009 0.007072854 -0.0060748517 0.0085000247 -389.04363 0 1825900 -389.04363 -389.04363 -2.448535e-05 -3.0372496e-05 1.1036469e-05 -5.4120023e-05 -389.04363 0 1826000 -389.04363 -389.04363 -2.1319929e-06 -4.2442763e-07 -1.0902657e-06 -4.8812853e-06 -389.04363 0 1826100 -389.04363 -389.04363 2.4878779e-09 -5.2442505e-10 6.1965613e-09 1.7914975e-09 -389.04363 0 1826176 -389.04363 -389.04363 1.0655652e-09 3.2249126e-12 2.1524914e-09 1.0409794e-09 -389.04363 0 Loop time of 0.99134 on 1 procs for 916 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 = -389.027496764 -389.043633068 -389.043633068 Force two-norm initial, final = 1.11949 3.93604e-12 Force max component initial, final = 0.957332 2.60158e-12 Final line search alpha, max atom move = 1 2.60158e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83176 | 0.83176 | 0.83176 | 0.0 | 83.90 Neigh | 0.040383 | 0.040383 | 0.040383 | 0.0 | 4.07 Comm | 0.029572 | 0.029572 | 0.029572 | 0.0 | 2.98 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.09 Other | | 0.08851 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826176 -389.09919 -389.09919 -466.59565 -336.15151 -231.10354 -832.5319 -389.09919 0 1826200 -389.11164 -389.11164 -33.76714 -103.94835 -19.616172 22.263101 -389.11164 0 1826300 -389.11556 -389.11556 -11.189246 -23.427164 0.065350525 -10.205923 -389.11556 0 1826400 -389.11564 -389.11564 -0.71727207 -0.69808593 -3.2187074 1.7649771 -389.11564 0 1826500 -389.11564 -389.11564 1.9260055 1.040626 2.9603925 1.776998 -389.11564 0 1826600 -389.11564 -389.11564 0.065308814 0.23427184 -0.35392155 0.31557615 -389.11564 0 1826700 -389.11564 -389.11564 -0.035116999 -0.047084212 -0.034932025 -0.02333476 -389.11564 0 1826800 -389.11564 -389.11564 1.9546634e-05 4.147894e-05 -6.0774075e-05 7.7935037e-05 -389.11564 0 1826900 -389.11564 -389.11564 1.3514407e-06 -0.00011012213 0.00010709759 7.0788625e-06 -389.11564 0 1827000 -389.11564 -389.11564 4.3030039e-08 3.6679809e-08 8.9068383e-08 3.3419259e-09 -389.11564 0 1827018 -389.11564 -389.11564 1.2953923e-08 3.4095723e-09 1.9378934e-08 1.6073263e-08 -389.11564 0 Loop time of 0.912403 on 1 procs for 842 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 = -389.099192958 -389.115638916 -389.115638916 Force two-norm initial, final = 1.15141 3.58108e-11 Force max component initial, final = 1.00627 2.33957e-11 Final line search alpha, max atom move = 1 2.33957e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7595 | 0.7595 | 0.7595 | 0.0 | 83.24 Neigh | 0.043026 | 0.043026 | 0.043026 | 0.0 | 4.72 Comm | 0.027691 | 0.027691 | 0.027691 | 0.0 | 3.03 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.05 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.09 Other | | 0.08087 | | | 8.86 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: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 94 Dangerous builds = 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 : 1827018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827018 -389.19701 -389.19701 -432.62145 -270.58777 -220.71434 -806.56225 -389.19701 0 1827100 -389.20939 -389.20939 -65.277957 -94.165912 -93.39841 -8.2695488 -389.20939 0 1827200 -389.21043 -389.21043 -14.136649 -2.3989348 -10.722851 -29.288161 -389.21043 0 1827300 -389.21045 -389.21045 3.1943076 3.0284477 2.6038897 3.9505854 -389.21045 0 1827400 -389.21045 -389.21045 0.011337752 -0.053274756 -0.0014517486 0.088739759 -389.21045 0 1827500 -389.21045 -389.21045 0.00077266708 0.0056794492 0.0033702347 -0.0067316827 -389.21045 0 1827600 -389.21045 -389.21045 1.7051638e-05 6.0721462e-05 9.4925924e-05 -0.00010449247 -389.21045 0 1827700 -389.21045 -389.21045 1.7115181e-07 2.6839993e-07 7.6833083e-07 -5.2327533e-07 -389.21045 0 1827800 -389.21045 -389.21045 3.0104904e-09 5.3074797e-09 -1.4748815e-09 5.1988732e-09 -389.21045 0 Loop time of 0.948509 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.197006682 -389.21045162 -389.21045162 Force two-norm initial, final = 1.0929 1.06916e-11 Force max component initial, final = 0.973736 6.39985e-12 Final line search alpha, max atom move = 1 6.39985e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74388 | 0.74388 | 0.74388 | 0.0 | 78.43 Neigh | 0.09116 | 0.09116 | 0.09116 | 0.0 | 9.61 Comm | 0.030801 | 0.030801 | 0.030801 | 0.0 | 3.25 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.09 Other | | 0.08165 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 186 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827800 -389.30559 -389.30559 -374.81707 -202.33375 -193.83065 -728.28682 -389.30559 0 1827900 -389.31485 -389.31485 -47.864289 -36.513162 -63.660346 -43.419359 -389.31485 0 1828000 -389.31504 -389.31504 4.6772519 12.455777 1.8525171 -0.27653863 -389.31504 0 1828100 -389.31504 -389.31504 1.9014112 2.103333 1.4723992 2.1285014 -389.31504 0 1828200 -389.31504 -389.31504 0.19226984 -0.059504235 0.13235987 0.5039539 -389.31504 0 1828300 -389.31504 -389.31504 0.028510152 0.084944056 0.0084758614 -0.0078894611 -389.31504 0 1828400 -389.31504 -389.31504 0.067819377 0.01550081 0.14774458 0.04021274 -389.31504 0 1828500 -389.31504 -389.31504 0.049189589 0.11362219 -0.059827056 0.093773634 -389.31504 0 1828600 -389.31504 -389.31504 0.017467134 0.0088707456 0.032166815 0.011363841 -389.31504 0 1828700 -389.31504 -389.31504 2.5170868e-05 3.4621635e-05 -1.8493945e-05 5.9384914e-05 -389.31504 0 1828767 -389.31504 -389.31504 1.3425397e-06 4.9696019e-07 -2.1758513e-07 3.7482441e-06 -389.31504 0 Loop time of 1.10543 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305592838 -389.315039779 -389.315039779 Force two-norm initial, final = 0.970715 1.20192e-08 Force max component initial, final = 0.878389 4.52183e-09 Final line search alpha, max atom move = 1 4.52183e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90029 | 0.90029 | 0.90029 | 0.0 | 81.44 Neigh | 0.070837 | 0.070837 | 0.070837 | 0.0 | 6.41 Comm | 0.034587 | 0.034587 | 0.034587 | 0.0 | 3.13 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.09 Other | | 0.09849 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 140 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828767 -389.41059 -389.41059 -310.18942 -150.48301 -157.99544 -622.08981 -389.41059 0 1828800 -389.41589 -389.41589 -11.003189 39.629065 -3.2576719 -69.38096 -389.41589 0 1828900 -389.41657 -389.41657 0.13410118 -1.1095003 2.7382228 -1.226419 -389.41657 0 1829000 -389.41658 -389.41658 -0.17688404 -0.17611178 -0.30509533 -0.049445004 -389.41658 0 1829100 -389.41658 -389.41658 -0.49209866 -0.27649179 -0.49623613 -0.70356807 -389.41658 0 1829200 -389.41658 -389.41658 0.083353218 -0.15856757 0.14083315 0.26779407 -389.41658 0 1829300 -389.41658 -389.41658 0.00089252152 0.00090055359 0.00090277634 0.00087423462 -389.41658 0 1829329 -389.41658 -389.41658 -0.0016918812 -0.0016157822 -0.0020648433 -0.0013950181 -389.41658 0 Loop time of 0.657799 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410590688 -389.416578205 -389.416578205 Force two-norm initial, final = 0.819475 3.84502e-06 Force max component initial, final = 0.74976 2.48729e-06 Final line search alpha, max atom move = 1 2.48729e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51851 | 0.51851 | 0.51851 | 0.0 | 78.82 Neigh | 0.059359 | 0.059359 | 0.059359 | 0.0 | 9.02 Comm | 0.021582 | 0.021582 | 0.021582 | 0.0 | 3.28 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.09 Other | | 0.05761 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 118 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829329 -389.50168 -389.50168 -249.86108 -123.67049 -119.23673 -506.67602 -389.50168 0 1829400 -389.50507 -389.50507 -2.9316371 -2.4080393 -3.4913872 -2.8954849 -389.50507 0 1829500 -389.50516 -389.50516 -1.4481091 -2.2659177 -0.88421062 -1.1941989 -389.50516 0 1829600 -389.50516 -389.50516 0.23841052 0.093232003 0.1588737 0.46312585 -389.50516 0 1829700 -389.50516 -389.50516 -0.18419066 -0.15619459 -0.21751556 -0.17886181 -389.50516 0 1829800 -389.50516 -389.50516 -0.023733902 -0.013633322 -0.029485285 -0.028083099 -389.50516 0 1829900 -389.50516 -389.50516 -0.022609998 -0.021300256 -0.022748297 -0.02378144 -389.50516 0 1830000 -389.50516 -389.50516 -0.0012623778 -0.0012069857 -0.0017914411 -0.00078870653 -389.50516 0 1830100 -389.50516 -389.50516 -8.731743e-08 5.6118604e-06 -1.9712303e-05 1.383849e-05 -389.50516 0 1830200 -389.50516 -389.50516 1.4151628e-07 1.831609e-07 1.1658535e-07 1.2480259e-07 -389.50516 0 1830292 -389.50516 -389.50516 4.263063e-09 -7.8431636e-10 7.239796e-09 6.3337094e-09 -389.50516 0 Loop time of 1.06092 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501682043 -389.505158385 -389.505158385 Force two-norm initial, final = 0.66361 1.22735e-11 Force max component initial, final = 0.610337 8.71737e-12 Final line search alpha, max atom move = 1 8.71737e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89146 | 0.89146 | 0.89146 | 0.0 | 84.03 Neigh | 0.039952 | 0.039952 | 0.039952 | 0.0 | 3.77 Comm | 0.031886 | 0.031886 | 0.031886 | 0.0 | 3.01 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.10 Other | | 0.09641 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 88 Dangerous builds = 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 : 1830292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830292 -389.5726 -389.5726 -192.80804 -113.42731 -80.475253 -384.52157 -389.5726 0 1830300 -389.57367 -389.57367 44.181561 41.00956 40.021297 51.513827 -389.57367 0 1830400 -389.57436 -389.57436 5.2119841 6.2219799 0.51826441 8.8957079 -389.57436 0 1830500 -389.57437 -389.57437 1.157782 1.1656899 1.2738131 1.033843 -389.57437 0 1830600 -389.57437 -389.57437 -0.016762016 0.055448224 0.042476229 -0.1482105 -389.57437 0 1830700 -389.57437 -389.57437 0.0028330406 0.0028083344 0.0031359412 0.0025548462 -389.57437 0 1830800 -389.57437 -389.57437 7.8590902e-07 1.5850572e-05 -8.1943674e-06 -5.2984778e-06 -389.57437 0 1830900 -389.57437 -389.57437 -4.7299861e-09 -1.3266582e-08 -1.8424883e-08 1.7501506e-08 -389.57437 0 1830912 -389.57437 -389.57437 4.2012932e-09 2.2678383e-09 6.2493154e-09 4.0867257e-09 -389.57437 0 Loop time of 0.682221 on 1 procs for 620 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 = -389.572599278 -389.574374547 -389.574374547 Force two-norm initial, final = 0.505664 3.05113e-11 Force max component initial, final = 0.463014 8.36015e-12 Final line search alpha, max atom move = 1 8.36015e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55932 | 0.55932 | 0.55932 | 0.0 | 81.98 Neigh | 0.040924 | 0.040924 | 0.040924 | 0.0 | 6.00 Comm | 0.02105 | 0.02105 | 0.02105 | 0.0 | 3.09 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.10 Other | | 0.06012 | | | 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: 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 = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830912 -389.62008 -389.62008 -130.24563 -93.3653 -42.824801 -254.54679 -389.62008 0 1831000 -389.62078 -389.62078 1.2136757 -3.6774684 4.4431368 2.8753587 -389.62078 0 1831100 -389.62079 -389.62079 -0.21051773 -0.25451155 -0.03162973 -0.34541193 -389.62079 0 1831200 -389.62079 -389.62079 -0.0062370126 0.03091239 0.021550664 -0.071174092 -389.62079 0 1831300 -389.62079 -389.62079 -0.0092483992 -0.013114062 0.035900245 -0.050531381 -389.62079 0 1831400 -389.62079 -389.62079 4.2399018e-05 0.00024717539 -3.6069855e-05 -8.3908479e-05 -389.62079 0 1831500 -389.62079 -389.62079 3.1277691e-08 -4.3618545e-07 1.1080409e-06 -5.7802237e-07 -389.62079 0 1831578 -389.62079 -389.62079 -3.7501678e-09 -4.0458506e-09 -8.1248976e-09 9.2024478e-10 -389.62079 0 Loop time of 0.7386 on 1 procs for 666 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 = -389.620082459 -389.620790911 -389.620790911 Force two-norm initial, final = 0.338458 2.33834e-11 Force max component initial, final = 0.306424 9.77841e-12 Final line search alpha, max atom move = 1 9.77841e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62396 | 0.62396 | 0.62396 | 0.0 | 84.48 Neigh | 0.023567 | 0.023567 | 0.023567 | 0.0 | 3.19 Comm | 0.022083 | 0.022083 | 0.022083 | 0.0 | 2.99 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.10 Other | | 0.06817 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1831578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831578 -389.64346 -389.64346 -65.164799 -61.09744 -8.43064 -125.96632 -389.64346 0 1831600 -389.6436 -389.6436 -2.666252 -4.326083 -5.5367747 1.8641017 -389.6436 0 1831700 -389.64362 -389.64362 0.32083215 1.0680935 0.10638367 -0.21198073 -389.64362 0 1831800 -389.64362 -389.64362 0.95232254 1.0014278 1.2407628 0.61477696 -389.64362 0 1831900 -389.64362 -389.64362 0.43186882 0.41909072 0.5376713 0.33884445 -389.64362 0 1832000 -389.64362 -389.64362 0.014998555 0.015225708 0.014580968 0.015188989 -389.64362 0 1832100 -389.64362 -389.64362 -4.6626149e-06 2.2221422e-05 -0.00010419695 6.7987679e-05 -389.64362 0 1832200 -389.64362 -389.64362 -3.8752764e-09 1.0529778e-07 -1.4767255e-07 3.0748942e-08 -389.64362 0 1832300 -389.64362 -389.64362 1.0783753e-09 7.4675044e-09 -3.55911e-09 -6.7326843e-10 -389.64362 0 1832309 -389.64362 -389.64362 -3.9246836e-09 -3.6309951e-09 -7.1252678e-09 -1.0177879e-09 -389.64362 0 Loop time of 0.751289 on 1 procs for 731 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 = -389.643460063 -389.643622026 -389.643622026 Force two-norm initial, final = 0.17234 1.11068e-11 Force max component initial, final = 0.151612 8.5747e-12 Final line search alpha, max atom move = 1 8.5747e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64631 | 0.64631 | 0.64631 | 0.0 | 86.03 Neigh | 0.012854 | 0.012854 | 0.012854 | 0.0 | 1.71 Comm | 0.021909 | 0.021909 | 0.021909 | 0.0 | 2.92 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.10 Other | | 0.06934 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 32 Dangerous builds = 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 : 1832309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832309 -389.64447 -389.64447 -3.0106316 -24.131496 20.834808 -5.7352074 -389.64447 0 1832400 -389.64447 -389.64447 0.13565504 0.083997584 0.18898757 0.13397996 -389.64447 0 1832500 -389.64447 -389.64447 0.00066876651 0.0018460522 0.00032736578 -0.00016711841 -389.64447 0 1832600 -389.64447 -389.64447 0.0019740822 0.0026727378 0.0014720066 0.0017775022 -389.64447 0 1832700 -389.64447 -389.64447 -3.02352e-05 -1.2641565e-05 -1.576323e-05 -6.2300803e-05 -389.64447 0 1832800 -389.64447 -389.64447 -1.0951976e-10 -1.8665654e-08 8.1708294e-09 1.0166265e-08 -389.64447 0 1832825 -389.64447 -389.64447 1.230984e-09 2.1558902e-09 -3.0216221e-09 4.5586838e-09 -389.64447 0 Loop time of 0.535951 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.644472642 -389.644473901 -389.644473901 Force two-norm initial, final = 0.0390038 8.97998e-12 Force max component initial, final = 0.0290421 5.48636e-12 Final line search alpha, max atom move = 1 5.48636e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47018 | 0.47018 | 0.47018 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015026 | 0.015026 | 0.015026 | 0.0 | 2.80 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.10 Other | | 0.05013 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1832825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832825 -389.62676 -389.62676 52.832309 12.767007 43.715568 102.01435 -389.62676 0 1832900 -389.62686 -389.62686 -0.36714563 -1.0124338 -0.69043577 0.6014327 -389.62686 0 1833000 -389.62686 -389.62686 -0.67893564 -1.1677916 -1.2072715 0.33825615 -389.62686 0 1833100 -389.62686 -389.62686 -0.091606054 -0.051563229 -0.066135417 -0.15711951 -389.62686 0 1833200 -389.62686 -389.62686 0.0047891983 0.011311743 0.0051748009 -0.0021189492 -389.62686 0 1833300 -389.62686 -389.62686 -0.00015753625 -0.00013744222 -3.8295531e-05 -0.000296871 -389.62686 0 1833400 -389.62686 -389.62686 -2.2992138e-05 -0.00013110409 2.0106466e-05 4.2021215e-05 -389.62686 0 1833428 -389.62686 -389.62686 -2.8367155e-06 -4.0083536e-06 -3.6375385e-06 -8.6425436e-07 -389.62686 0 Loop time of 0.651019 on 1 procs for 603 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 = -389.626758263 -389.626857121 -389.626857121 Force two-norm initial, final = 0.137005 1.37707e-08 Force max component initial, final = 0.122773 4.82451e-09 Final line search alpha, max atom move = 1 4.82451e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55501 | 0.55501 | 0.55501 | 0.0 | 85.25 Neigh | 0.01716 | 0.01716 | 0.01716 | 0.0 | 2.64 Comm | 0.018903 | 0.018903 | 0.018903 | 0.0 | 2.90 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.09 Other | | 0.0592 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833428 -389.59524 -389.59524 99.981888 46.23965 59.381667 194.32435 -389.59524 0 1833500 -389.59557 -389.59557 -0.72849805 -0.49350629 -1.0514675 -0.6405204 -389.59557 0 1833600 -389.59558 -389.59558 -0.39288974 -0.060465276 0.075421001 -1.1936249 -389.59558 0 1833700 -389.59558 -389.59558 -0.39184945 -0.82450766 -0.42727316 0.076232462 -389.59558 0 1833800 -389.59558 -389.59558 0.0037229732 0.0032200761 0.00384212 0.0041067236 -389.59558 0 1833900 -389.59558 -389.59558 -1.1305137e-05 3.3960013e-05 -0.00047979952 0.0004119241 -389.59558 0 1834000 -389.59558 -389.59558 -1.8058885e-06 -1.865106e-06 -1.574649e-06 -1.9779105e-06 -389.59558 0 1834100 -389.59558 -389.59558 -1.1906388e-09 -3.9676268e-09 -7.6856311e-10 1.1642735e-09 -389.59558 0 1834165 -389.59558 -389.59558 1.4128672e-10 3.602314e-10 6.4814371e-10 -5.8451495e-10 -389.59558 0 Loop time of 0.812563 on 1 procs for 737 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 = -389.595235692 -389.595582109 -389.595582109 Force two-norm initial, final = 0.255252 2.38833e-12 Force max component initial, final = 0.233883 7.80223e-13 Final line search alpha, max atom move = 1 7.80223e-13 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68502 | 0.68502 | 0.68502 | 0.0 | 84.30 Neigh | 0.02941 | 0.02941 | 0.02941 | 0.0 | 3.62 Comm | 0.024297 | 0.024297 | 0.024297 | 0.0 | 2.99 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.10 Other | | 0.07292 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1834165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834165 -389.59994 -389.59994 -11.176478 -4.521395 -6.9425716 -22.065468 -389.59994 0 1834200 -389.59995 -389.59995 -0.40820466 -1.1350524 -0.61864109 0.52907953 -389.59995 0 1834300 -389.59995 -389.59995 -0.36254651 -0.58026665 -0.30952437 -0.1978485 -389.59995 0 1834400 -389.59995 -389.59995 -0.1188247 -0.011568514 -0.042406457 -0.30249914 -389.59995 0 1834500 -389.59995 -389.59995 -0.068794066 -0.13273184 -0.13622385 0.062573492 -389.59995 0 1834600 -389.59995 -389.59995 -0.0020353421 -0.0018423643 -0.0022464657 -0.0020171964 -389.59995 0 1834700 -389.59995 -389.59995 -9.3742785e-08 -4.5029794e-07 8.037805e-08 8.8691531e-08 -389.59995 0 1834800 -389.59995 -389.59995 5.1472323e-09 3.3164425e-09 3.7909865e-09 8.3342678e-09 -389.59995 0 1834878 -389.59995 -389.59995 -6.1456895e-10 -8.220829e-10 -1.0446689e-09 2.3044962e-11 -389.59995 0 Loop time of 0.729044 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.599940435 -389.599946344 -389.599946344 Force two-norm initial, final = 0.0292091 3.25568e-12 Force max component initial, final = 0.0265609 1.25748e-12 Final line search alpha, max atom move = 1 1.25748e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63337 | 0.63337 | 0.63337 | 0.0 | 86.88 Neigh | 0.0063205 | 0.0063205 | 0.0063205 | 0.0 | 0.87 Comm | 0.021069 | 0.021069 | 0.021069 | 0.0 | 2.89 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.10 Other | | 0.06743 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1834878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834878 -389.5601 -389.5601 135.92249 72.48779 68.163564 267.11613 -389.5601 0 1834900 -389.56063 -389.56063 -4.6545443 2.7372099 -16.525237 -0.17560609 -389.56063 0 1835000 -389.56074 -389.56074 -5.1196357 -6.1608227 -3.2084637 -5.9896208 -389.56074 0 1835100 -389.56074 -389.56074 -0.66289452 -0.83133557 -0.37376384 -0.78358414 -389.56074 0 1835200 -389.56074 -389.56074 -0.2070286 -0.042884366 -0.32372504 -0.25447641 -389.56074 0 1835300 -389.56074 -389.56074 -0.14945676 -0.16637765 -0.12239058 -0.15960207 -389.56074 0 1835400 -389.56074 -389.56074 -0.00031724442 -0.0015560083 -9.2233297e-05 0.0006965083 -389.56074 0 1835500 -389.56074 -389.56074 -1.1431767e-06 -7.5079642e-06 -1.9956946e-07 4.2780035e-06 -389.56074 0 1835600 -389.56074 -389.56074 -2.8962283e-09 -9.4852256e-09 -1.2916223e-08 1.3712764e-08 -389.56074 0 1835646 -389.56074 -389.56074 3.2186633e-08 7.8141845e-08 1.2992416e-08 5.4256379e-09 -389.56074 0 Loop time of 0.844936 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.560103754 -389.560738937 -389.560738937 Force two-norm initial, final = 0.348491 9.67428e-11 Force max component initial, final = 0.321531 9.40784e-11 Final line search alpha, max atom move = 1 9.40784e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71898 | 0.71898 | 0.71898 | 0.0 | 85.09 Neigh | 0.023658 | 0.023658 | 0.023658 | 0.0 | 2.80 Comm | 0.024779 | 0.024779 | 0.024779 | 0.0 | 2.93 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.10 Other | | 0.07654 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 1835646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835646 -389.51772 -389.51772 159.04879 89.284481 68.297361 319.56454 -389.51772 0 1835700 -389.51857 -389.51857 -6.8099661 -7.3139718 -13.599429 0.48350245 -389.51857 0 1835800 -389.51861 -389.51861 1.648769 0.039369739 2.5003926 2.4065445 -389.51861 0 1835900 -389.51861 -389.51861 0.34871212 0.50579773 0.23260613 0.3077325 -389.51861 0 1836000 -389.51861 -389.51861 -0.1170511 0.077118445 -0.41036224 -0.017909517 -389.51861 0 1836100 -389.51861 -389.51861 0.13166698 0.133415 0.10016566 0.16142027 -389.51861 0 1836200 -389.51861 -389.51861 -0.0031540318 -0.0026813176 -0.0068829837 0.00010220579 -389.51861 0 1836300 -389.51861 -389.51861 5.1503015e-05 5.5800423e-05 4.6352901e-05 5.235572e-05 -389.51861 0 1836400 -389.51861 -389.51861 1.0416469e-08 -1.6868818e-08 3.3592063e-08 1.4526163e-08 -389.51861 0 1836500 -389.51861 -389.51861 -9.1195909e-10 -1.2348995e-09 -2.545784e-09 1.0448062e-09 -389.51861 0 1836509 -389.51861 -389.51861 2.7798429e-10 -1.2609546e-09 1.1857114e-09 9.0919601e-10 -389.51861 0 Loop time of 0.934793 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 = -389.517719676 -389.518612968 -389.518612968 Force two-norm initial, final = 0.413524 3.78218e-12 Force max component initial, final = 0.384736 1.51844e-12 Final line search alpha, max atom move = 1 1.51844e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79233 | 0.79233 | 0.79233 | 0.0 | 84.76 Neigh | 0.028502 | 0.028502 | 0.028502 | 0.0 | 3.05 Comm | 0.027801 | 0.027801 | 0.027801 | 0.0 | 2.97 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.03 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.10 Other | | 0.08502 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1836509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836509 -389.47723 -389.47723 165.88935 91.342484 60.303841 346.02173 -389.47723 0 1836600 -389.47822 -389.47822 -6.2895175 -9.4372024 -3.6763423 -5.7550078 -389.47822 0 1836700 -389.47825 -389.47825 0.065541415 -1.2548998 0.72845353 0.7230705 -389.47825 0 1836800 -389.47825 -389.47825 -0.003624628 -0.0041839252 -0.00047505526 -0.0062149036 -389.47825 0 1836870 -389.47825 -389.47825 5.5180418e-06 0.00040725255 -0.00035663738 -3.4061042e-05 -389.47825 0 Loop time of 0.432932 on 1 procs for 361 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477227982 -389.478247618 -389.478247618 Force two-norm initial, final = 0.44235 1.40687e-06 Force max component initial, final = 0.416685 4.9053e-07 Final line search alpha, max atom move = 1 4.9053e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33362 | 0.33362 | 0.33362 | 0.0 | 77.06 Neigh | 0.048903 | 0.048903 | 0.048903 | 0.0 | 11.30 Comm | 0.014222 | 0.014222 | 0.014222 | 0.0 | 3.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.09 Other | | 0.03575 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 1836870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836870 -389.44216 -389.44216 159.20573 80.837758 49.362317 347.41711 -389.44216 0 1836900 -389.44297 -389.44297 -80.478804 -47.589773 -50.677275 -143.16936 -389.44297 0 1837000 -389.44313 -389.44313 7.3283286 7.7048108 1.8051566 12.475018 -389.44313 0 1837100 -389.44314 -389.44314 1.5452505 1.4777442 0.11456772 3.0434394 -389.44314 0 1837200 -389.44314 -389.44314 0.74905899 0.89639527 0.18606119 1.1647205 -389.44314 0 1837300 -389.44314 -389.44314 0.053172753 0.088497267 0.031755583 0.03926541 -389.44314 0 1837400 -389.44314 -389.44314 -0.0079628334 -0.0086584861 -0.0075544833 -0.0076755309 -389.44314 0 1837500 -389.44314 -389.44314 -1.2140779e-07 2.1985209e-08 -6.3606601e-07 2.4985745e-07 -389.44314 0 Loop time of 0.688076 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442159394 -389.443142328 -389.443142328 Force two-norm initial, final = 0.438174 1.17423e-08 Force max component initial, final = 0.41847 3.08297e-09 Final line search alpha, max atom move = 1 3.08297e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5805 | 0.5805 | 0.5805 | 0.0 | 84.37 Neigh | 0.024713 | 0.024713 | 0.024713 | 0.0 | 3.59 Comm | 0.02083 | 0.02083 | 0.02083 | 0.0 | 3.03 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.10 Other | | 0.06122 | | | 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: 19502 ave 19502 max 19502 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 = 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 : 1837500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837500 -389.4148 -389.4148 144.85953 63.349865 40.409735 330.81899 -389.4148 0 1837600 -389.41562 -389.41562 -0.16896238 -0.39147995 -1.3170541 1.201647 -389.41562 0 1837700 -389.41563 -389.41563 0.12941571 -0.025512129 0.24301576 0.17074351 -389.41563 0 1837800 -389.41563 -389.41563 0.11528169 -0.0066159984 0.18792889 0.16453218 -389.41563 0 1837900 -389.41563 -389.41563 -0.0007830219 -0.0035967216 0.006593531 -0.0053458751 -389.41563 0 1837943 -389.41563 -389.41563 0.0002343156 -0.0067301364 0.003889425 0.0035436582 -389.41563 0 Loop time of 0.525179 on 1 procs for 443 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 = -389.414803255 -389.415629906 -389.415629906 Force two-norm initial, final = 0.411987 1.15441e-05 Force max component initial, final = 0.398577 8.11042e-06 Final line search alpha, max atom move = 1 8.11042e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42399 | 0.42399 | 0.42399 | 0.0 | 80.73 Neigh | 0.038618 | 0.038618 | 0.038618 | 0.0 | 7.35 Comm | 0.016416 | 0.016416 | 0.016416 | 0.0 | 3.13 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.09 Other | | 0.04558 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1837943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837943 -389.39635 -389.39635 124.32463 40.249886 34.032685 298.69131 -389.39635 0 1838000 -389.39692 -389.39692 26.925745 17.902988 30.503892 32.370356 -389.39692 0 1838100 -389.39695 -389.39695 -1.8020784 -1.9216723 -1.7596239 -1.7249391 -389.39695 0 1838200 -389.39695 -389.39695 0.069720514 0.087375125 0.061237738 0.060548677 -389.39695 0 1838300 -389.39695 -389.39695 -0.048319114 -0.069717268 -0.052134538 -0.023105534 -389.39695 0 1838400 -389.39695 -389.39695 -0.00056358237 -0.0010333871 -0.00041745222 -0.00023990783 -389.39695 0 1838500 -389.39695 -389.39695 -9.0236069e-05 -0.00015354488 -2.8140718e-05 -8.9022606e-05 -389.39695 0 1838600 -389.39695 -389.39695 -9.8662936e-06 -1.0663179e-05 -9.5052699e-06 -9.4304318e-06 -389.39695 0 1838640 -389.39695 -389.39695 -1.2414096e-06 -9.029706e-07 -2.6121376e-06 -2.0912067e-07 -389.39695 0 Loop time of 0.736052 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396350727 -389.396954618 -389.396954618 Force two-norm initial, final = 0.367625 3.89474e-09 Force max component initial, final = 0.359954 3.149e-09 Final line search alpha, max atom move = 1 3.149e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62635 | 0.62635 | 0.62635 | 0.0 | 85.10 Neigh | 0.0226 | 0.0226 | 0.0226 | 0.0 | 3.07 Comm | 0.021497 | 0.021497 | 0.021497 | 0.0 | 2.92 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.10 Other | | 0.06475 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 50 Dangerous builds = 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 : 1838640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838640 -389.387 -389.387 99.103069 13.29142 29.718531 254.29925 -389.387 0 1838700 -389.38734 -389.38734 0.5327006 3.6881843 -2.248405 0.15832249 -389.38734 0 1838800 -389.38739 -389.38739 -0.0083193355 0.068673808 -0.24560932 0.1519775 -389.38739 0 1838900 -389.38739 -389.38739 -0.17387019 -0.016131717 -0.56329413 0.057815287 -389.38739 0 1839000 -389.38739 -389.38739 0.062243144 0.053087406 0.080738866 0.052903158 -389.38739 0 1839100 -389.38739 -389.38739 0.0028909272 -0.020647723 0.0052501739 0.024070331 -389.38739 0 1839200 -389.38739 -389.38739 0.0026841316 0.0027572138 -0.00035541762 0.0056505988 -389.38739 0 1839300 -389.38739 -389.38739 0.014308499 0.023935569 0.01343719 0.0055527381 -389.38739 0 1839328 -389.38739 -389.38739 0.0026102703 0.0058357013 0.0072139645 -0.005218855 -389.38739 0 Loop time of 0.735523 on 1 procs for 688 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 = -389.387003952 -389.387387647 -389.387387647 Force two-norm initial, final = 0.310376 1.70275e-05 Force max component initial, final = 0.30652 8.69768e-06 Final line search alpha, max atom move = 1 8.69768e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62235 | 0.62235 | 0.62235 | 0.0 | 84.61 Neigh | 0.026321 | 0.026321 | 0.026321 | 0.0 | 3.58 Comm | 0.021621 | 0.021621 | 0.021621 | 0.0 | 2.94 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.09 Other | | 0.06443 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 1839328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839328 -389.38617 -389.38617 71.124096 -15.078167 26.451413 201.99904 -389.38617 0 1839400 -389.38637 -389.38637 3.9695763 9.5103497 10.076806 -7.6784266 -389.38637 0 1839500 -389.3864 -389.3864 -0.41717594 -0.4318114 -0.14669895 -0.67301748 -389.3864 0 1839600 -389.3864 -389.3864 -0.038173448 -0.0373627 -0.040716265 -0.036441378 -389.3864 0 1839700 -389.3864 -389.3864 -0.00045069285 -0.0015958716 -0.0014527339 0.001696527 -389.3864 0 1839800 -389.3864 -389.3864 1.3794549e-06 -2.1607655e-06 -2.8831334e-05 3.5130465e-05 -389.3864 0 1839900 -389.3864 -389.3864 1.3490557e-06 1.1168997e-06 1.9212668e-06 1.0090007e-06 -389.3864 0 1840000 -389.3864 -389.3864 -2.3172001e-09 -8.937788e-09 -2.108783e-08 2.3074018e-08 -389.3864 0 1840053 -389.3864 -389.3864 3.9868288e-09 4.3239247e-09 1.9867708e-09 5.6497909e-09 -389.3864 0 Loop time of 0.825928 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386173775 -389.386396577 -389.386396577 Force two-norm initial, final = 0.247677 9.50672e-12 Force max component initial, final = 0.24352 6.8102e-12 Final line search alpha, max atom move = 1 6.8102e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69652 | 0.69652 | 0.69652 | 0.0 | 84.33 Neigh | 0.029686 | 0.029686 | 0.029686 | 0.0 | 3.59 Comm | 0.024456 | 0.024456 | 0.024456 | 0.0 | 2.96 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.09 Other | | 0.07434 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840053 -389.39264 -389.39264 42.775913 -41.888345 23.478403 146.73768 -389.39264 0 1840100 -389.39277 -389.39277 -5.616612 4.8070454 -18.644443 -3.0124378 -389.39277 0 1840200 -389.39279 -389.39279 0.35691415 0.17732776 0.5031778 0.39023689 -389.39279 0 1840300 -389.39279 -389.39279 0.036958325 0.0018625973 0.010805532 0.098206846 -389.39279 0 1840400 -389.39279 -389.39279 0.018175257 0.064476445 0.039350042 -0.049300717 -389.39279 0 1840500 -389.39279 -389.39279 -8.8214859e-05 -0.0018293486 0.0011099263 0.0004547777 -389.39279 0 1840600 -389.39279 -389.39279 6.2888886e-05 5.8210988e-05 5.6450238e-05 7.4005432e-05 -389.39279 0 1840700 -389.39279 -389.39279 8.7955548e-07 1.4440546e-06 2.3793385e-06 -1.1847266e-06 -389.39279 0 1840800 -389.39279 -389.39279 1.6205147e-07 2.8959592e-07 9.1406152e-08 1.0515234e-07 -389.39279 0 1840900 -389.39279 -389.39279 1.6280357e-08 4.0806033e-08 4.0066788e-10 7.6343702e-09 -389.39279 0 1840905 -389.39279 -389.39279 -3.4911403e-09 -3.1978158e-09 -3.5363787e-09 -3.7392264e-09 -389.39279 0 Loop time of 0.911088 on 1 procs for 852 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 = -389.39264445 -389.392785603 -389.392785603 Force two-norm initial, final = 0.188805 1.09559e-11 Force max component initial, final = 0.17692 4.50782e-12 Final line search alpha, max atom move = 1 4.50782e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78189 | 0.78189 | 0.78189 | 0.0 | 85.82 Neigh | 0.020075 | 0.020075 | 0.020075 | 0.0 | 2.20 Comm | 0.026351 | 0.026351 | 0.026351 | 0.0 | 2.89 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.09 Other | | 0.08177 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 1840905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840905 -389.40463 -389.40463 16.623113 -64.301046 20.321883 93.848503 -389.40463 0 1841000 -389.40475 -389.40475 0.8355251 0.84911425 2.2769014 -0.61944033 -389.40475 0 1841100 -389.40475 -389.40475 0.26574057 0.40779301 0.19465601 0.19477267 -389.40475 0 1841200 -389.40475 -389.40475 0.32978598 0.37192966 0.36145879 0.25596949 -389.40475 0 1841300 -389.40475 -389.40475 -0.001767906 0.0084047954 -0.019560782 0.0058522691 -389.40475 0 1841400 -389.40475 -389.40475 -0.051259582 -0.066583096 -0.046963897 -0.040231752 -389.40475 0 1841500 -389.40475 -389.40475 8.2084262e-05 0.00016218095 0.00038854389 -0.00030447204 -389.40475 0 1841600 -389.40475 -389.40475 1.578582e-06 -9.3888993e-06 -1.0902783e-05 2.5027428e-05 -389.40475 0 1841700 -389.40475 -389.40475 5.7004481e-08 1.2708515e-07 2.8787238e-09 4.1049564e-08 -389.40475 0 1841775 -389.40475 -389.40475 -1.2525906e-08 -1.1544783e-08 -1.2761113e-08 -1.3271822e-08 -389.40475 0 Loop time of 0.904423 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404631631 -389.404751815 -389.404751815 Force two-norm initial, final = 0.144376 2.68387e-11 Force max component initial, final = 0.11316 1.60012e-11 Final line search alpha, max atom move = 1 1.60012e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78249 | 0.78249 | 0.78249 | 0.0 | 86.52 Neigh | 0.010747 | 0.010747 | 0.010747 | 0.0 | 1.19 Comm | 0.026055 | 0.026055 | 0.026055 | 0.0 | 2.88 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.10 Other | | 0.08411 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 = 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 : 1841775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841775 -389.41974 -389.41974 -3.8629415 -78.341208 18.778665 47.973719 -389.41974 0 1841800 -389.41986 -389.41986 -1.1426492 -2.8873781 0.024222365 -0.56479176 -389.41986 0 1841900 -389.41986 -389.41986 -0.085682105 0.45730559 -0.18151282 -0.53283909 -389.41986 0 1842000 -389.41986 -389.41986 -0.22628626 -0.33023717 -0.23157422 -0.11704737 -389.41986 0 1842100 -389.41986 -389.41986 0.0056710785 0.052923089 0.0048781123 -0.040787966 -389.41986 0 1842200 -389.41986 -389.41986 0.0095666809 0.0084937426 0.007328412 0.012877888 -389.41986 0 1842300 -389.41986 -389.41986 4.7002798e-06 -2.6503429e-05 1.8015576e-05 2.2588693e-05 -389.41986 0 1842400 -389.41986 -389.41986 -2.7233362e-07 -2.5692032e-07 -3.2836165e-07 -2.3171888e-07 -389.41986 0 1842423 -389.41986 -389.41986 3.0496611e-10 -2.868538e-09 -3.1512705e-09 6.9347069e-09 -389.41986 0 Loop time of 0.688081 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 = -389.419738978 -389.419857619 -389.419857619 Force two-norm initial, final = 0.120029 1.57582e-11 Force max component initial, final = 0.094464 8.36117e-12 Final line search alpha, max atom move = 1 8.36117e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60248 | 0.60248 | 0.60248 | 0.0 | 87.56 Neigh | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 0.26 Comm | 0.019403 | 0.019403 | 0.019403 | 0.0 | 2.82 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.10 Other | | 0.06352 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1842423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842423 -389.43486 -389.43486 -15.803243 -81.51124 21.221236 12.880274 -389.43486 0 1842500 -389.43496 -389.43496 0.2850829 -0.12208265 0.62472892 0.35260242 -389.43496 0 1842600 -389.43496 -389.43496 0.18037501 0.0007541245 0.40996291 0.130408 -389.43496 0 1842700 -389.43496 -389.43496 0.044585049 0.037808585 0.10272356 -0.0067769984 -389.43496 0 1842800 -389.43496 -389.43496 0.015839306 0.016821822 0.018674057 0.012022038 -389.43496 0 1842900 -389.43496 -389.43496 4.0995632e-07 2.3468693e-06 6.5755378e-06 -7.6925382e-06 -389.43496 0 1843000 -389.43496 -389.43496 3.1374351e-09 4.4234793e-09 3.9787708e-09 1.0100551e-09 -389.43496 0 1843073 -389.43496 -389.43496 1.8146793e-10 6.093066e-09 -1.2551527e-09 -4.2935096e-09 -389.43496 0 Loop time of 0.680733 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434855418 -389.434955961 -389.434955961 Force two-norm initial, final = 0.109134 1.02745e-11 Force max component initial, final = 0.0982856 7.34768e-12 Final line search alpha, max atom move = 1 7.34768e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59214 | 0.59214 | 0.59214 | 0.0 | 86.99 Neigh | 0.0053184 | 0.0053184 | 0.0053184 | 0.0 | 0.78 Comm | 0.019562 | 0.019562 | 0.019562 | 0.0 | 2.87 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.09 Other | | 0.06298 | | | 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: 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 = 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 : 1843073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843073 -389.44629 -389.44629 -16.783728 -72.332666 27.60789 -5.6264072 -389.44629 0 1843100 -389.44634 -389.44634 1.078564 1.0077044 1.0572157 1.1707719 -389.44634 0 1843200 -389.44634 -389.44634 0.021555935 0.013760675 0.024437943 0.026469188 -389.44634 0 1843300 -389.44634 -389.44634 0.0013786283 0.0016626074 0.00320719 -0.00073391243 -389.44634 0 1843354 -389.44634 -389.44634 -0.00019035632 -0.0002505696 -0.00031585308 -4.6462899e-06 -389.44634 0 Loop time of 0.287208 on 1 procs for 281 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 = -389.44628744 -389.446343007 -389.446343007 Force two-norm initial, final = 0.097213 4.87726e-07 Force max component initial, final = 0.0872158 3.80807e-07 Final line search alpha, max atom move = 1 3.80807e-07 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25006 | 0.25006 | 0.25006 | 0.0 | 87.07 Neigh | 0.0023248 | 0.0023248 | 0.0023248 | 0.0 | 0.81 Comm | 0.0082107 | 0.0082107 | 0.0082107 | 0.0 | 2.86 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.02 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.12 Other | | 0.02621 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843354 -389.45012 -389.45012 -6.409212 -52.480301 38.075132 -4.8224663 -389.45012 0 1843400 -389.45013 -389.45013 0.019614345 0.01957907 0.0062836545 0.032980311 -389.45013 0 1843500 -389.45013 -389.45013 0.0020650025 0.00244406 0.001978444 0.0017725035 -389.45013 0 1843600 -389.45013 -389.45013 -1.7062653e-06 1.7000604e-05 -1.1248618e-05 -1.0870782e-05 -389.45013 0 1843700 -389.45013 -389.45013 -2.1149224e-06 -7.6337211e-07 -2.9896355e-06 -2.5917596e-06 -389.45013 0 1843800 -389.45013 -389.45013 1.8531277e-09 -9.461067e-08 6.386008e-08 3.6309973e-08 -389.45013 0 1843900 -389.45013 -389.45013 -9.0037513e-09 -2.0407971e-08 -9.0108985e-09 2.4076152e-09 -389.45013 0 1843925 -389.45013 -389.45013 -5.9242603e-09 -9.7600693e-09 -7.1790817e-10 -7.2948033e-09 -389.45013 0 Loop time of 0.608049 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 = -389.450122682 -389.450132219 -389.450132219 Force two-norm initial, final = 0.0788499 1.49109e-11 Force max component initial, final = 0.0632769 1.17688e-11 Final line search alpha, max atom move = 1 1.17688e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53286 | 0.53286 | 0.53286 | 0.0 | 87.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01772 | 0.01772 | 0.01772 | 0.0 | 2.91 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.10 Other | | 0.05676 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1843925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843925 -389.44267 -389.44267 13.824435 -26.700945 52.785071 15.38918 -389.44267 0 1844000 -389.44269 -389.44269 -0.55145371 -0.76594023 -0.62122819 -0.26719272 -389.44269 0 1844100 -389.44269 -389.44269 -0.042297494 -0.066425407 -0.084199713 0.023732639 -389.44269 0 1844200 -389.44269 -389.44269 -0.00077698377 0.00082576366 -0.0025385152 -0.00061819974 -389.44269 0 1844300 -389.44269 -389.44269 -9.1236069e-07 5.8351904e-06 -9.6804549e-06 1.1081825e-06 -389.44269 0 1844400 -389.44269 -389.44269 2.8506271e-08 1.4411275e-08 1.1105525e-08 6.0002014e-08 -389.44269 0 1844491 -389.44269 -389.44269 -1.9435342e-09 -1.0803294e-09 -3.3881892e-09 -1.3620841e-09 -389.44269 0 Loop time of 0.588248 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442667422 -389.442691978 -389.442691978 Force two-norm initial, final = 0.0754338 6.09382e-12 Force max component initial, final = 0.0636437 4.08498e-12 Final line search alpha, max atom move = 1 4.08498e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51591 | 0.51591 | 0.51591 | 0.0 | 87.70 Neigh | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.13 Comm | 0.016495 | 0.016495 | 0.016495 | 0.0 | 2.80 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.11 Other | | 0.05435 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1844491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844491 -389.42097 -389.42097 41.669181 -0.95818076 71.585566 54.380159 -389.42097 0 1844500 -389.42113 -389.42113 -45.888706 -11.23331 -79.873693 -46.559116 -389.42113 0 1844600 -389.42116 -389.42116 -0.92110143 -1.1784055 -1.1019974 -0.48290135 -389.42116 0 1844700 -389.42116 -389.42116 -0.69312895 -0.73907246 -1.1284863 -0.21182805 -389.42116 0 1844800 -389.42116 -389.42116 -0.22377726 -0.21456928 -0.59763622 0.14087371 -389.42116 0 1844900 -389.42116 -389.42116 0.0019054392 0.020725982 0.003819349 -0.018829013 -389.42116 0 1845000 -389.42116 -389.42116 -0.0055130909 -0.010342944 -0.0077927786 0.0015964505 -389.42116 0 1845100 -389.42116 -389.42116 0.007331247 0.017535007 0.018103334 -0.0136446 -389.42116 0 1845200 -389.42116 -389.42116 -0.0017223227 -0.0014810872 -0.0019812287 -0.0017046522 -389.42116 0 1845300 -389.42116 -389.42116 -3.3577432e-08 -5.2052949e-08 -1.8847458e-07 1.3979523e-07 -389.42116 0 1845400 -389.42116 -389.42116 -2.8071459e-09 -8.5523388e-09 9.1422138e-09 -9.0113126e-09 -389.42116 0 1845421 -389.42116 -389.42116 2.7946164e-09 3.0956253e-09 2.1989158e-09 3.089308e-09 -389.42116 0 Loop time of 0.954919 on 1 procs for 930 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 = -389.420966855 -389.421158241 -389.421158241 Force two-norm initial, final = 0.11798 6.69918e-12 Force max component initial, final = 0.0863137 3.73302e-12 Final line search alpha, max atom move = 1 3.73302e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8312 | 0.8312 | 0.8312 | 0.0 | 87.04 Neigh | 0.0087478 | 0.0087478 | 0.0087478 | 0.0 | 0.92 Comm | 0.027055 | 0.027055 | 0.027055 | 0.0 | 2.83 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.10 Other | | 0.08677 | | | 9.09 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: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 16 Dangerous builds = 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 : 1845421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845421 -389.38335 -389.38335 74.098446 17.811282 93.773189 110.71087 -389.38335 0 1845500 -389.38396 -389.38396 -4.3794123 -7.3003617 -5.9591119 0.12123662 -389.38396 0 1845600 -389.38397 -389.38397 -3.1607559 -2.7815483 -1.2041421 -5.4965773 -389.38397 0 1845700 -389.38397 -389.38397 -1.7280879 -0.30110669 -2.470817 -2.41234 -389.38397 0 1845800 -389.38397 -389.38397 0.03546782 0.70497711 0.08468961 -0.68326326 -389.38397 0 1845900 -389.38397 -389.38397 -0.00067899563 -0.0015645694 0.0018995205 -0.002371938 -389.38397 0 1845959 -389.38397 -389.38397 6.8343892e-05 0.00042466696 -0.00014172748 -7.7907813e-05 -389.38397 0 Loop time of 0.624245 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383351292 -389.383973685 -389.383973685 Force two-norm initial, final = 0.194216 1.79878e-06 Force max component initial, final = 0.133498 5.12188e-07 Final line search alpha, max atom move = 1 5.12188e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53035 | 0.53035 | 0.53035 | 0.0 | 84.96 Neigh | 0.018278 | 0.018278 | 0.018278 | 0.0 | 2.93 Comm | 0.018162 | 0.018162 | 0.018162 | 0.0 | 2.91 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.11 Other | | 0.05669 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1845959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845959 -389.32993 -389.32993 110.57384 28.927925 118.16248 184.63112 -389.32993 0 1846000 -389.33132 -389.33132 24.743032 47.680254 6.0470103 20.501832 -389.33132 0 1846100 -389.33138 -389.33138 2.0857902 2.008673 2.0032474 2.2454502 -389.33138 0 1846200 -389.33138 -389.33138 0.41127145 0.77262955 0.65506239 -0.19387759 -389.33138 0 1846300 -389.33138 -389.33138 0.72476736 0.55638138 1.1446285 0.47329216 -389.33138 0 1846400 -389.33138 -389.33138 0.015363981 0.0027217527 0.02013853 0.02323166 -389.33138 0 1846500 -389.33138 -389.33138 7.5320105e-05 -6.7066667e-05 0.00032009211 -2.7065126e-05 -389.33138 0 1846600 -389.33138 -389.33138 5.0700019e-05 5.8977503e-05 4.1185222e-05 5.1937333e-05 -389.33138 0 1846652 -389.33138 -389.33138 5.1437951e-07 6.8623824e-07 4.6635824e-07 3.9054206e-07 -389.33138 0 Loop time of 0.784953 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329930855 -389.331383692 -389.331383692 Force two-norm initial, final = 0.292195 1.41451e-09 Force max component initial, final = 0.222663 8.27888e-10 Final line search alpha, max atom move = 1 8.27888e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67463 | 0.67463 | 0.67463 | 0.0 | 85.94 Neigh | 0.013698 | 0.013698 | 0.013698 | 0.0 | 1.75 Comm | 0.022764 | 0.022764 | 0.022764 | 0.0 | 2.90 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.09 Other | | 0.07298 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846652 -389.26316 -389.26316 158.93887 55.302536 143.74895 277.76512 -389.26316 0 1846700 -389.26589 -389.26589 5.3506848 2.2174113 11.363493 2.47115 -389.26589 0 1846800 -389.26603 -389.26603 6.1624575 5.2048238 7.677816 5.6047327 -389.26603 0 1846900 -389.26603 -389.26603 -2.1490577 -0.85198469 -3.9811739 -1.6140144 -389.26603 0 1847000 -389.26603 -389.26603 -0.14366213 -0.034418398 -0.2251593 -0.17140869 -389.26603 0 1847100 -389.26603 -389.26603 -0.010158801 -0.010291308 -0.0096527011 -0.010532393 -389.26603 0 1847200 -389.26603 -389.26603 6.7163986e-06 2.9832437e-06 -6.1729029e-06 2.3338855e-05 -389.26603 0 1847300 -389.26603 -389.26603 1.0542895e-06 3.3059993e-06 2.127153e-06 -2.2702838e-06 -389.26603 0 1847400 -389.26603 -389.26603 -2.7078555e-08 -2.1713677e-08 -3.598251e-08 -2.3539477e-08 -389.26603 0 1847469 -389.26603 -389.26603 6.4572931e-09 1.7532683e-08 -2.0032181e-08 2.1871377e-08 -389.26603 0 Loop time of 0.920136 on 1 procs for 817 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 = -389.263164755 -389.266029302 -389.266029302 Force two-norm initial, final = 0.414897 4.24347e-11 Force max component initial, final = 0.335054 2.63825e-11 Final line search alpha, max atom move = 1 2.63825e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77926 | 0.77926 | 0.77926 | 0.0 | 84.69 Neigh | 0.03047 | 0.03047 | 0.03047 | 0.0 | 3.31 Comm | 0.027106 | 0.027106 | 0.027106 | 0.0 | 2.95 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.10 Other | | 0.08225 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1847469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847469 -389.18849 -389.18849 217.84484 101.88462 168.09789 383.55201 -389.18849 0 1847500 -389.19314 -389.19314 -30.904008 61.32956 15.420422 -169.46201 -389.19314 0 1847600 -389.19347 -389.19347 1.3582792 1.8760301 0.88875485 1.3100527 -389.19347 0 1847700 -389.19347 -389.19347 0.62937452 -0.31913066 0.66442907 1.5428252 -389.19347 0 1847800 -389.19347 -389.19347 0.75293616 1.8543139 0.066328359 0.33816618 -389.19347 0 1847900 -389.19347 -389.19347 0.45362659 0.16166371 0.88776347 0.31145261 -389.19347 0 1848000 -389.19347 -389.19347 0.1898635 0.32888409 0.22818938 0.012517026 -389.19347 0 1848100 -389.19347 -389.19347 0.09158883 0.1270082 0.0098459601 0.13791233 -389.19347 0 1848200 -389.19347 -389.19347 0.00036843626 0.011860909 0.0066429163 -0.017398516 -389.19347 0 1848300 -389.19347 -389.19347 -0.00015403881 -0.0010929407 -0.00050699199 0.0011378163 -389.19347 0 1848400 -389.19347 -389.19347 2.6435367e-06 -1.2708935e-05 2.3278154e-05 -2.6386088e-06 -389.19347 0 1848500 -389.19347 -389.19347 -3.7098296e-08 -3.910792e-08 -2.7165051e-08 -4.5021918e-08 -389.19347 0 1848600 -389.19347 -389.19347 2.0451665e-08 3.4241261e-08 1.565625e-08 1.1457485e-08 -389.19347 0 1848648 -389.19347 -389.19347 6.3695579e-09 8.9485374e-09 3.1643381e-09 6.9957983e-09 -389.19347 0 Loop time of 1.27242 on 1 procs for 1179 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 = -389.188494605 -389.193471704 -389.193471704 Force two-norm initial, final = 0.556358 1.68958e-11 Force max component initial, final = 0.462813 1.08052e-11 Final line search alpha, max atom move = 1 1.08052e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0866 | 1.0866 | 1.0866 | 0.0 | 85.40 Neigh | 0.033448 | 0.033448 | 0.033448 | 0.0 | 2.63 Comm | 0.036891 | 0.036891 | 0.036891 | 0.0 | 2.90 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.10 Other | | 0.114 | | | 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: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 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 : 1848648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848648 -389.11435 -389.11435 280.71106 164.02203 187.42548 490.68566 -389.11435 0 1848700 -389.12166 -389.12166 -29.974107 -56.597961 8.0240265 -41.348387 -389.12166 0 1848800 -389.12203 -389.12203 1.8319965 1.8505887 1.9894476 1.6559531 -389.12203 0 1848900 -389.12203 -389.12203 1.0179347 0.29797553 2.1648096 0.59101907 -389.12203 0 1849000 -389.12203 -389.12203 0.019470631 0.10794316 -0.083121353 0.033590082 -389.12203 0 1849100 -389.12203 -389.12203 0.0063488679 0.016744646 -0.010769798 0.013071755 -389.12203 0 1849200 -389.12203 -389.12203 0.00054932941 0.0012812923 -0.00058488497 0.00095158092 -389.12203 0 1849300 -389.12203 -389.12203 7.9487583e-06 1.2527693e-05 3.9610972e-06 7.3574845e-06 -389.12203 0 1849400 -389.12203 -389.12203 -5.4021516e-06 -7.0503615e-06 -5.2936743e-06 -3.8624192e-06 -389.12203 0 1849478 -389.12203 -389.12203 -8.4576395e-09 -1.0074383e-08 -8.5722398e-09 -6.7262958e-09 -389.12203 0 Loop time of 0.972914 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.114350021 -389.122032258 -389.122032258 Force two-norm initial, final = 0.702973 1.86972e-11 Force max component initial, final = 0.592373 1.21724e-11 Final line search alpha, max atom move = 1 1.21724e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80733 | 0.80733 | 0.80733 | 0.0 | 82.98 Neigh | 0.048578 | 0.048578 | 0.048578 | 0.0 | 4.99 Comm | 0.029503 | 0.029503 | 0.029503 | 0.0 | 3.03 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.10 Other | | 0.08639 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 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 : 1849478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849478 -389.05103 -389.05103 338.51998 234.66084 197.11931 583.77979 -389.05103 0 1849500 -389.05953 -389.05953 57.83571 68.202908 -135.62134 240.92556 -389.05953 0 1849600 -389.06143 -389.06143 -1.2681899 -5.0615626 2.9472634 -1.6902705 -389.06143 0 1849700 -389.06143 -389.06143 1.9040197 2.2467022 1.1827703 2.2825866 -389.06143 0 1849800 -389.06144 -389.06144 -0.75736766 -0.56673744 -1.0613846 -0.6439809 -389.06144 0 1849900 -389.06144 -389.06144 -0.0086428475 -0.063881805 0.018343326 0.019609936 -389.06144 0 1850000 -389.06144 -389.06144 -0.39564022 -0.40952113 -0.35880306 -0.41859648 -389.06144 0 1850100 -389.06144 -389.06144 0.03750308 0.034673558 0.088026799 -0.010191116 -389.06144 0 1850200 -389.06144 -389.06144 0.052872273 0.055211926 0.11257089 -0.009166 -389.06144 0 1850300 -389.06144 -389.06144 0.0015723519 0.0003717061 0.002285719 0.0020596307 -389.06144 0 1850400 -389.06144 -389.06144 -2.9374539e-08 -1.4077141e-07 -7.8773378e-08 1.3142117e-07 -389.06144 0 1850500 -389.06144 -389.06144 1.27426e-08 1.4491331e-08 1.4688588e-08 9.0478819e-09 -389.06144 0 1850568 -389.06144 -389.06144 2.3736384e-09 2.7681828e-09 1.7253199e-09 2.6274124e-09 -389.06144 0 Loop time of 1.20448 on 1 procs for 1090 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051033267 -389.061436025 -389.061436025 Force two-norm initial, final = 0.83483 8.49519e-12 Force max component initial, final = 0.705228 3.34722e-12 Final line search alpha, max atom move = 1 3.34722e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0265 | 1.0265 | 1.0265 | 0.0 | 85.22 Neigh | 0.032507 | 0.032507 | 0.032507 | 0.0 | 2.70 Comm | 0.035299 | 0.035299 | 0.035299 | 0.0 | 2.93 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.09 Other | | 0.1088 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 71 Dangerous builds = 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 : 1850568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850568 -389.00792 -389.00792 379.45415 301.67336 192.98465 643.70444 -389.00792 0 1850600 -389.018 -389.018 -2.0079339 -43.601075 55.597944 -18.020671 -389.018 0 1850700 -389.01974 -389.01974 9.8146452 11.421124 7.5656522 10.45716 -389.01974 0 1850800 -389.01989 -389.01989 -0.15858748 0.45347678 -0.2960951 -0.63314411 -389.01989 0 1850900 -389.01989 -389.01989 -0.044211362 -0.03737926 -0.045884233 -0.049370593 -389.01989 0 1851000 -389.01989 -389.01989 -0.00022169405 0.0097240153 -0.0084802737 -0.0019088238 -389.01989 0 1851100 -389.01989 -389.01989 1.2916252e-05 -2.98063e-05 -7.0941269e-05 0.00013949633 -389.01989 0 1851200 -389.01989 -389.01989 -6.2160413e-08 -8.218514e-08 3.8558743e-07 -4.8988353e-07 -389.01989 0 1851300 -389.01989 -389.01989 3.0727144e-07 3.3818171e-07 2.2445562e-07 3.5917701e-07 -389.01989 0 1851315 -389.01989 -389.01989 1.6048781e-08 8.5004152e-09 2.3611046e-08 1.6034884e-08 -389.01989 0 Loop time of 0.853327 on 1 procs for 747 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007922925 -389.019891185 -389.019891185 Force two-norm initial, final = 0.925719 4.02597e-11 Force max component initial, final = 0.778271 2.85735e-11 Final line search alpha, max atom move = 1 2.85735e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7088 | 0.7088 | 0.7088 | 0.0 | 83.06 Neigh | 0.042721 | 0.042721 | 0.042721 | 0.0 | 5.01 Comm | 0.025595 | 0.025595 | 0.025595 | 0.0 | 3.00 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.10 Other | | 0.07521 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 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 : 1851315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851315 -388.98932 -388.98932 391.8597 348.6541 173.74356 653.18144 -388.98932 0 1851400 -389.00006 -389.00006 -26.270849 -53.813296 35.620621 -60.619871 -389.00006 0 1851500 -389.00061 -389.00061 -0.54267246 0.074486135 -0.67775022 -1.0247533 -389.00061 0 1851600 -389.00061 -389.00061 -1.041488 -1.9387412 -0.50222051 -0.68350239 -389.00061 0 1851700 -389.00061 -389.00061 0.46377671 0.64982919 0.064140334 0.6773606 -389.00061 0 1851800 -389.00061 -389.00061 0.269874 -0.31202787 0.66540782 0.45624206 -389.00061 0 1851900 -389.00061 -389.00061 0.12313536 -0.041477683 0.057970926 0.35291285 -389.00061 0 1852000 -389.00061 -389.00061 0.13021517 0.13123386 0.15932237 0.10008928 -389.00061 0 1852100 -389.00061 -389.00061 0.012204166 0.068518262 0.091384941 -0.12329071 -389.00061 0 1852200 -389.00061 -389.00061 0.00012704074 5.2322902e-05 -7.6001988e-05 0.00040480129 -389.00061 0 1852218 -389.00061 -389.00061 -2.5080336e-05 -3.9613844e-05 -7.6708659e-05 4.1081495e-05 -389.00061 0 Loop time of 1.0149 on 1 procs for 903 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989321111 -389.000611469 -389.000611469 Force two-norm initial, final = 0.949924 2.06732e-07 Force max component initial, final = 0.790476 9.2929e-08 Final line search alpha, max atom move = 1 9.2929e-08 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83757 | 0.83757 | 0.83757 | 0.0 | 82.53 Neigh | 0.057345 | 0.057345 | 0.057345 | 0.0 | 5.65 Comm | 0.03064 | 0.03064 | 0.03064 | 0.0 | 3.02 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.09 Other | | 0.08819 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 108 Dangerous builds = 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 : 1852218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852218 -388.992 -388.992 371.39008 362.66204 143.16663 608.34156 -388.992 0 1852300 -389.00045 -389.00045 -26.875817 -31.985586 -53.922112 5.2802462 -389.00045 0 1852400 -389.00067 -389.00067 -6.828297 -21.138102 -0.14136327 0.79457388 -389.00067 0 1852500 -389.00067 -389.00067 -0.66537096 -0.44029896 -0.37365903 -1.1821549 -389.00067 0 1852600 -389.00067 -389.00067 1.1545298 0.85766542 1.214303 1.391621 -389.00067 0 1852655 -389.00067 -389.00067 -0.014979742 -0.04525566 0.0029174246 -0.0026009908 -389.00067 0 Loop time of 0.515115 on 1 procs for 437 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 = -388.992003326 -389.000670017 -389.000670017 Force two-norm initial, final = 0.898224 5.61468e-05 Force max component initial, final = 0.736899 5.48521e-05 Final line search alpha, max atom move = 1 5.48521e-05 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41848 | 0.41848 | 0.41848 | 0.0 | 81.24 Neigh | 0.035791 | 0.035791 | 0.035791 | 0.0 | 6.95 Comm | 0.015842 | 0.015842 | 0.015842 | 0.0 | 3.08 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.09 Other | | 0.04444 | | | 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: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852655 -389.00785 -389.00785 324.07303 341.72432 108.0122 522.48258 -389.00785 0 1852700 -389.01281 -389.01281 -12.503639 -23.233432 -47.930945 33.65346 -389.01281 0 1852800 -389.01333 -389.01333 13.970777 -11.644106 21.423725 32.132711 -389.01333 0 1852900 -389.01336 -389.01336 8.7437673 20.69322 -4.3845178 9.9225994 -389.01336 0 1853000 -389.01342 -389.01342 -3.2772614 -3.4546638 -3.1804488 -3.1966717 -389.01342 0 1853100 -389.01342 -389.01342 0.025811858 -0.20573707 -0.0099805615 0.29315321 -389.01342 0 1853200 -389.01342 -389.01342 -0.0010212676 0.0075600993 -0.0057443258 -0.0048795764 -389.01342 0 1853300 -389.01342 -389.01342 3.1681884e-05 -0.00050565728 0.00068405674 -8.3353803e-05 -389.01342 0 1853400 -389.01342 -389.01342 -6.6687191e-08 2.6491111e-07 2.7362879e-07 -7.3860147e-07 -389.01342 0 1853500 -389.01342 -389.01342 2.1549115e-08 1.5682946e-08 1.2377313e-08 3.6587087e-08 -389.01342 0 1853599 -389.01342 -389.01342 -8.5143906e-09 -1.3719279e-08 -4.7986626e-09 -7.0252306e-09 -389.01342 0 Loop time of 1.14926 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007848916 -389.013416327 -389.013416327 Force two-norm initial, final = 0.784858 2.13536e-11 Force max component initial, final = 0.633409 1.66387e-11 Final line search alpha, max atom move = 1 1.66387e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91398 | 0.91398 | 0.91398 | 0.0 | 79.53 Neigh | 0.097632 | 0.097632 | 0.097632 | 0.0 | 8.50 Comm | 0.036872 | 0.036872 | 0.036872 | 0.0 | 3.21 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.09 Other | | 0.09955 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 192 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853599 -389.02865 -389.02865 259.93991 292.54644 73.460402 413.81289 -389.02865 0 1853600 -389.02873 -389.02873 -76.134589 -54.514266 -200.04308 26.153578 -389.02873 0 1853700 -389.03169 -389.03169 -6.6944674 -14.014206 -14.438034 8.3688371 -389.03169 0 1853800 -389.03171 -389.03171 -0.7653762 -0.86162571 -1.1947399 -0.23976303 -389.03171 0 1853900 -389.03171 -389.03171 -0.78142084 0.25483186 -1.3951888 -1.2039056 -389.03171 0 1854000 -389.03172 -389.03172 0.3569762 0.35722369 0.36328919 0.35041571 -389.03172 0 1854100 -389.03172 -389.03172 0.10552139 0.14759611 0.11902429 0.049943763 -389.03172 0 1854200 -389.03172 -389.03172 0.02913673 0.018007339 -0.062203867 0.13160672 -389.03172 0 1854300 -389.03172 -389.03172 -0.054013946 0.012833966 -0.060274491 -0.11460131 -389.03172 0 1854400 -389.03172 -389.03172 -0.0023197478 -0.002281111 -0.0022353228 -0.0024428096 -389.03172 0 1854500 -389.03172 -389.03172 -4.6945152e-05 9.8961554e-05 0.00013466704 -0.00037446405 -389.03172 0 1854600 -389.03172 -389.03172 -2.3312169e-07 -5.2584217e-06 -9.0156218e-07 5.4606188e-06 -389.03172 0 1854700 -389.03172 -389.03172 3.8705723e-09 5.8224434e-09 7.6626763e-09 -1.8734027e-09 -389.03172 0 1854732 -389.03172 -389.03172 -9.444648e-09 -1.0620921e-08 -1.0182888e-08 -7.5301345e-09 -389.03172 0 Loop time of 1.22442 on 1 procs for 1133 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 = -389.028647393 -389.031717147 -389.031717147 Force two-norm initial, final = 0.632808 2.22975e-11 Force max component initial, final = 0.501987 1.28872e-11 Final line search alpha, max atom move = 1 1.28872e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0399 | 1.0399 | 1.0399 | 0.0 | 84.93 Neigh | 0.037816 | 0.037816 | 0.037816 | 0.0 | 3.09 Comm | 0.036191 | 0.036191 | 0.036191 | 0.0 | 2.96 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.09 Other | | 0.1091 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1854732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854732 -389.04822 -389.04822 187.46322 225.28798 42.287846 294.81383 -389.04822 0 1854800 -389.0496 -389.0496 -6.774344 -6.3707094 -10.216299 -3.7360239 -389.0496 0 1854900 -389.04962 -389.04962 -2.039971 -0.8356102 -2.824539 -2.4597638 -389.04962 0 1855000 -389.04963 -389.04963 -2.6273233 -3.9235811 -1.6302339 -2.328155 -389.04963 0 1855100 -389.04963 -389.04963 1.3472387 -2.3294749 2.5155983 3.8555926 -389.04963 0 1855200 -389.04964 -389.04964 0.22382263 0.15934492 0.27334777 0.2387752 -389.04964 0 1855300 -389.04964 -389.04964 0.19347869 0.17300585 0.16196525 0.24546496 -389.04964 0 1855400 -389.04964 -389.04964 0.0086193831 0.017155815 0.015374746 -0.0066724119 -389.04964 0 1855500 -389.04964 -389.04964 0.00034198615 -0.01410396 0.010672102 0.0044578168 -389.04964 0 1855600 -389.04964 -389.04964 -3.7989586e-06 0.00014454958 -1.2777956e-05 -0.0001431685 -389.04964 0 1855700 -389.04964 -389.04964 -3.4304715e-08 1.8848749e-07 -1.2687529e-06 9.7735132e-07 -389.04964 0 1855800 -389.04964 -389.04964 -3.8513574e-07 -5.8988815e-07 -3.4274969e-07 -2.2276938e-07 -389.04964 0 1855877 -389.04964 -389.04964 6.4787903e-10 -4.017995e-09 4.3438346e-09 1.6177975e-09 -389.04964 0 Loop time of 1.2858 on 1 procs for 1145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048223536 -389.049642003 -389.049642003 Force two-norm initial, final = 0.460798 1.8147e-11 Force max component initial, final = 0.357797 5.27423e-12 Final line search alpha, max atom move = 1 5.27423e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0888 | 1.0888 | 1.0888 | 0.0 | 84.68 Neigh | 0.040777 | 0.040777 | 0.040777 | 0.0 | 3.17 Comm | 0.03794 | 0.03794 | 0.03794 | 0.0 | 2.95 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 0.10 Other | | 0.1167 | | | 9.08 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: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 76 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 : 1855877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855877 -389.06237 -389.06237 114.58866 150.62353 15.344706 177.79776 -389.06237 0 1855900 -389.0628 -389.0628 4.5959396 -0.0087360978 12.612148 1.1844064 -389.0628 0 1856000 -389.06286 -389.06286 -0.8300508 -0.57841931 -1.3023222 -0.60941088 -389.06286 0 1856100 -389.06286 -389.06286 -0.1328645 0.58085383 -0.35365059 -0.62579674 -389.06286 0 1856200 -389.06286 -389.06286 -0.6181105 -0.87858257 -0.5995123 -0.37623663 -389.06286 0 1856300 -389.06286 -389.06286 -0.081851808 -0.075022582 -0.088010783 -0.082522058 -389.06286 0 1856400 -389.06286 -389.06286 0.011922901 0.0093732194 0.015355113 0.01104037 -389.06286 0 1856500 -389.06286 -389.06286 -0.0013951336 -0.0014371022 -0.001427235 -0.0013210635 -389.06286 0 1856600 -389.06286 -389.06286 -1.7289992e-07 2.0309479e-05 -1.9730582e-05 -1.0975971e-06 -389.06286 0 1856700 -389.06286 -389.06286 2.8218118e-08 -2.3022876e-10 2.1262478e-08 6.3622105e-08 -389.06286 0 1856744 -389.06286 -389.06286 -1.1421452e-08 1.6343886e-09 -2.0085007e-08 -1.5813737e-08 -389.06286 0 Loop time of 0.955368 on 1 procs for 867 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 = -389.0623691 -389.062863417 -389.062863417 Force two-norm initial, final = 0.287826 3.38255e-11 Force max component initial, final = 0.215848 2.43902e-11 Final line search alpha, max atom move = 1 2.43902e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82104 | 0.82104 | 0.82104 | 0.0 | 85.94 Neigh | 0.017902 | 0.017902 | 0.017902 | 0.0 | 1.87 Comm | 0.027724 | 0.027724 | 0.027724 | 0.0 | 2.90 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.10 Other | | 0.08758 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856744 -389.06864 -389.06864 45.895991 75.37089 -8.1908502 70.507932 -389.06864 0 1856800 -389.06872 -389.06872 0.96969027 1.0541206 0.098318239 1.756632 -389.06872 0 1856900 -389.06872 -389.06872 -0.38713231 -1.0822929 -0.43736864 0.35826461 -389.06872 0 1857000 -389.06872 -389.06872 0.11557724 0.43094658 -0.59811882 0.51390398 -389.06872 0 1857100 -389.06872 -389.06872 0.18760946 -0.48147739 -0.62801864 1.6723244 -389.06872 0 1857200 -389.06872 -389.06872 0.055923041 0.070160319 0.086611311 0.010997492 -389.06872 0 1857300 -389.06872 -389.06872 0.0020129516 0.0023703597 0.0025330492 0.001135446 -389.06872 0 1857366 -389.06872 -389.06872 0.00065524444 0.00050106527 0.0007857746 0.00067889345 -389.06872 0 Loop time of 0.691274 on 1 procs for 622 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 = -389.06863962 -389.068717879 -389.068717879 Force two-norm initial, final = 0.127233 1.78764e-06 Force max component initial, final = 0.091517 9.54233e-07 Final line search alpha, max atom move = 1 9.54233e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59765 | 0.59765 | 0.59765 | 0.0 | 86.46 Neigh | 0.0084789 | 0.0084789 | 0.0084789 | 0.0 | 1.23 Comm | 0.019809 | 0.019809 | 0.019809 | 0.0 | 2.87 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.10 Other | | 0.06452 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 1857366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857366 -389.06602 -389.06602 -20.257256 0.16397923 -30.052864 -30.882884 -389.06602 0 1857400 -389.06604 -389.06604 0.69421156 0.73602266 0.65112352 0.69548851 -389.06604 0 1857500 -389.06604 -389.06604 -0.0085287811 -0.014804573 -0.012507705 0.0017259344 -389.06604 0 1857600 -389.06604 -389.06604 0.0017043357 0.0014200714 0.0012974623 0.0023954733 -389.06604 0 1857700 -389.06604 -389.06604 -9.8346909e-05 0.0006722578 0.0016781949 -0.0026454934 -389.06604 0 1857800 -389.06604 -389.06604 8.9683569e-09 -5.6694302e-08 1.5951375e-07 -7.5914377e-08 -389.06604 0 1857900 -389.06604 -389.06604 3.0344435e-09 -4.2573367e-09 1.4408799e-08 -1.0481319e-09 -389.06604 0 1857962 -389.06604 -389.06604 1.1044955e-10 -4.5972056e-09 -1.6428857e-10 5.0928428e-09 -389.06604 0 Loop time of 0.630911 on 1 procs for 596 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 = -389.066022321 -389.066037266 -389.066037266 Force two-norm initial, final = 0.0530258 1.04747e-11 Force max component initial, final = 0.0375013 6.18425e-12 Final line search alpha, max atom move = 1 6.18425e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54715 | 0.54715 | 0.54715 | 0.0 | 86.72 Neigh | 0.0051782 | 0.0051782 | 0.0051782 | 0.0 | 0.82 Comm | 0.018342 | 0.018342 | 0.018342 | 0.0 | 2.91 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.10 Other | | 0.0595 | | | 9.43 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: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857962 -389.05479 -389.05479 -85.857391 -74.846579 -51.970721 -130.75487 -389.05479 0 1858000 -389.05503 -389.05503 6.1506999 21.934084 -1.546194 -1.9357906 -389.05503 0 1858100 -389.05505 -389.05505 -2.7340439 -4.2746459 -0.99248261 -2.9350031 -389.05505 0 1858200 -389.05505 -389.05505 -1.1761946 -0.16322341 -1.6727808 -1.6925797 -389.05505 0 1858300 -389.05505 -389.05505 -1.4102066 -0.84799714 -2.1424697 -1.2401528 -389.05505 0 1858400 -389.05506 -389.05506 -0.050464659 0.075644625 -0.1524687 -0.074569903 -389.05506 0 1858500 -389.05506 -389.05506 -0.073237332 -0.041508362 -0.12456963 -0.053634002 -389.05506 0 1858600 -389.05506 -389.05506 -0.0061419829 -0.00076205108 -0.0094615006 -0.008202397 -389.05506 0 1858700 -389.05506 -389.05506 0.001556284 0.0018114871 0.0015846769 0.001272688 -389.05506 0 1858800 -389.05506 -389.05506 -1.0607189e-07 -3.5772788e-08 -4.648609e-07 1.8241803e-07 -389.05506 0 1858900 -389.05506 -389.05506 -9.7422455e-09 -4.168998e-09 -1.6223968e-08 -8.8337702e-09 -389.05506 0 1858928 -389.05506 -389.05506 -1.0784794e-09 -5.3571163e-10 -1.9158903e-09 -7.8383631e-10 -389.05506 0 Loop time of 1.05651 on 1 procs for 966 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 = -389.054785727 -389.055055203 -389.055055203 Force two-norm initial, final = 0.196899 3.99619e-12 Force max component initial, final = 0.158772 2.32607e-12 Final line search alpha, max atom move = 1 2.32607e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90645 | 0.90645 | 0.90645 | 0.0 | 85.80 Neigh | 0.019039 | 0.019039 | 0.019039 | 0.0 | 1.80 Comm | 0.031495 | 0.031495 | 0.031495 | 0.0 | 2.98 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.09 Other | | 0.09832 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 1858928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858928 -389.03655 -389.03655 -152.94567 -149.55867 -75.677813 -233.60053 -389.03655 0 1859000 -389.03744 -389.03744 2.5358536 4.7470145 -0.12180414 2.9823503 -389.03744 0 1859100 -389.03746 -389.03746 -0.043422851 0.011194091 0.44209994 -0.58356258 -389.03746 0 1859200 -389.03746 -389.03746 0.14356113 0.19731073 -0.21123518 0.44460785 -389.03746 0 1859300 -389.03746 -389.03746 -0.29524514 -0.33625778 -0.28742984 -0.26204779 -389.03746 0 1859400 -389.03746 -389.03746 0.009482705 0.011077389 0.0078413269 0.0095293986 -389.03746 0 1859439 -389.03746 -389.03746 -6.383371e-05 -0.00016936446 0.0026743243 -0.002696461 -389.03746 0 Loop time of 0.598908 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 = -389.03654605 -389.03746474 -389.03746474 Force two-norm initial, final = 0.355069 4.64926e-06 Force max component initial, final = 0.283616 3.27371e-06 Final line search alpha, max atom move = 1 3.27371e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49055 | 0.49055 | 0.49055 | 0.0 | 81.91 Neigh | 0.033774 | 0.033774 | 0.033774 | 0.0 | 5.64 Comm | 0.018543 | 0.018543 | 0.018543 | 0.0 | 3.10 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.09 Other | | 0.05538 | | | 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: 19400 ave 19400 max 19400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19400 Ave neighs/atom = 167.241 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 : 1859439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859439 -389.01448 -389.01448 -223.62316 -223.73401 -102.96838 -344.1671 -389.01448 0 1859500 -389.01656 -389.01656 1.4920937 -3.1912452 0.25946206 7.4080643 -389.01656 0 1859600 -389.01666 -389.01666 -0.8304233 -1.0351483 -0.5418089 -0.91431268 -389.01666 0 1859700 -389.01666 -389.01666 -0.14495431 -0.26714097 -0.23430876 0.066586818 -389.01666 0 1859800 -389.01666 -389.01666 -0.61046493 -0.6495674 -0.8966523 -0.28517511 -389.01666 0 1859900 -389.01666 -389.01666 0.0059057592 0.018992564 0.00085855122 -0.0021338372 -389.01666 0 1860000 -389.01666 -389.01666 0.00018241271 0.00025885987 -6.8253824e-05 0.00035663208 -389.01666 0 1860100 -389.01666 -389.01666 6.8797283e-06 6.2532742e-06 7.7254503e-06 6.6604603e-06 -389.01666 0 1860200 -389.01666 -389.01666 2.3001488e-07 2.5450702e-07 1.8202418e-07 2.5351344e-07 -389.01666 0 1860296 -389.01666 -389.01666 2.756305e-09 4.852293e-09 9.9116388e-10 2.4254581e-09 -389.01666 0 Loop time of 0.959258 on 1 procs for 857 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014480842 -389.016664258 -389.016664258 Force two-norm initial, final = 0.522601 7.91812e-12 Force max component initial, final = 0.417748 5.88789e-12 Final line search alpha, max atom move = 1 5.88789e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80507 | 0.80507 | 0.80507 | 0.0 | 83.93 Neigh | 0.035676 | 0.035676 | 0.035676 | 0.0 | 3.72 Comm | 0.029166 | 0.029166 | 0.029166 | 0.0 | 3.04 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.10 Other | | 0.08825 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 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 : 1860296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860296 -388.9938 -388.9938 -296.33774 -292.5288 -133.764 -462.72041 -388.9938 0 1860300 -388.99503 -388.99503 -437.87216 -238.26738 -943.17558 -132.17351 -388.99503 0 1860400 -388.99811 -388.99811 -11.763984 16.936788 -41.778623 -10.450117 -388.99811 0 1860500 -388.99821 -388.99821 -0.58557367 -0.95584304 -1.1789518 0.37807382 -388.99821 0 1860600 -388.99821 -388.99821 -0.84290717 0.14795924 -2.0468727 -0.6298081 -388.99821 0 1860700 -388.99822 -388.99822 -0.61337004 0.87939263 -0.96933885 -1.7501639 -388.99822 0 1860800 -388.99822 -388.99822 -0.073169003 -0.21293885 -0.087798157 0.081230003 -388.99822 0 1860900 -388.99822 -388.99822 -0.13780911 -0.08374587 -0.044253305 -0.28542817 -388.99822 0 1861000 -388.99822 -388.99822 0.0086412944 0.18755145 -0.30392835 0.14230078 -388.99822 0 1861100 -388.99822 -388.99822 0.00016817535 0.00098353975 -0.0012352698 0.00075625611 -388.99822 0 1861200 -388.99822 -388.99822 6.304892e-06 8.2007296e-05 0.00013685486 -0.00019994748 -388.99822 0 1861300 -388.99822 -388.99822 3.7373851e-07 4.3188559e-07 4.3736421e-07 2.5196574e-07 -388.99822 0 1861400 -388.99822 -388.99822 3.734362e-09 1.665329e-08 2.1399717e-08 -2.684992e-08 -388.99822 0 1861423 -388.99822 -388.99822 3.482081e-09 6.0866574e-09 5.2795314e-09 -9.1994581e-10 -388.99822 0 Loop time of 1.25903 on 1 procs for 1127 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993795058 -388.998216703 -388.998216703 Force two-norm initial, final = 0.6961 5.45442e-11 Force max component initial, final = 0.561416 1.29099e-11 Final line search alpha, max atom move = 1 1.29099e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 84.52 Neigh | 0.040709 | 0.040709 | 0.040709 | 0.0 | 3.23 Comm | 0.037717 | 0.037717 | 0.037717 | 0.0 | 3.00 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.10 Other | | 0.115 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 Neighbor list builds = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861423 -388.98231 -388.98231 -365.43468 -346.04012 -165.94311 -584.32081 -388.98231 0 1861500 -388.98992 -388.98992 -11.576255 -21.609104 9.6722057 -22.791866 -388.98992 0 1861600 -388.99021 -388.99021 4.4019923 5.8393205 9.5812463 -2.2145898 -388.99021 0 1861700 -388.99028 -388.99028 0.46989908 -1.9990522 2.3094758 1.0992736 -388.99028 0 1861800 -388.99028 -388.99028 -0.082067625 -0.96782018 0.14752079 0.57409651 -388.99028 0 1861900 -388.99028 -388.99028 -0.048489109 -0.13133751 0.076433175 -0.090562995 -388.99028 0 1862000 -388.99028 -388.99028 -0.0040725637 0.00019690743 -0.0047786338 -0.0076359647 -388.99028 0 1862100 -388.99028 -388.99028 -0.012428109 -0.0088593734 -0.01052363 -0.017901322 -388.99028 0 1862200 -388.99028 -388.99028 1.424516e-07 1.5356146e-07 1.7273666e-07 1.0105669e-07 -388.99028 0 1862300 -388.99028 -388.99028 2.6202592e-08 -1.9996438e-08 2.3283861e-08 7.5320354e-08 -388.99028 0 1862326 -388.99028 -388.99028 7.1449618e-10 -2.6791768e-10 -1.2667758e-09 3.678182e-09 -388.99028 0 Loop time of 1.04678 on 1 procs for 903 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98231138 -388.990283636 -388.990283636 Force two-norm initial, final = 0.864305 1.67538e-11 Force max component initial, final = 0.708517 4.45995e-12 Final line search alpha, max atom move = 1 4.45995e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84368 | 0.84368 | 0.84368 | 0.0 | 80.60 Neigh | 0.077999 | 0.077999 | 0.077999 | 0.0 | 7.45 Comm | 0.033199 | 0.033199 | 0.033199 | 0.0 | 3.17 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.09 Other | | 0.09074 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862326 -388.99055 -388.99055 -425.78178 -376.8465 -197.87889 -702.61997 -388.99055 0 1862400 -389.00248 -389.00248 18.052365 28.299439 3.7959025 22.061753 -389.00248 0 1862500 -389.00314 -389.00314 -14.434233 -26.627003 -5.4202691 -11.255428 -389.00314 0 1862600 -389.00318 -389.00318 1.1729399 1.5138035 0.87666765 1.1283486 -389.00318 0 1862700 -389.00318 -389.00318 0.41223617 0.29762515 1.9384806 -0.99939729 -389.00318 0 1862800 -389.00318 -389.00318 -0.0056361576 -0.0055743964 -0.0053344644 -0.005999612 -389.00318 0 1862900 -389.00318 -389.00318 -6.9218568e-05 -0.0001289611 -9.651624e-05 1.7821634e-05 -389.00318 0 1863000 -389.00318 -389.00318 -1.5832089e-05 -1.387874e-05 -1.7592923e-05 -1.6024605e-05 -389.00318 0 1863100 -389.00318 -389.00318 4.4531168e-07 1.665781e-06 6.5530016e-07 -9.8514611e-07 -389.00318 0 1863124 -389.00318 -389.00318 1.8088669e-09 -1.5619717e-08 -1.207095e-08 3.3117268e-08 -389.00318 0 Loop time of 0.895087 on 1 procs for 798 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990551653 -389.003176859 -389.003176859 Force two-norm initial, final = 1.017 5.55198e-11 Force max component initial, final = 0.851224 4.01229e-11 Final line search alpha, max atom move = 1 4.01229e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71631 | 0.71631 | 0.71631 | 0.0 | 80.03 Neigh | 0.073228 | 0.073228 | 0.073228 | 0.0 | 8.18 Comm | 0.028325 | 0.028325 | 0.028325 | 0.0 | 3.16 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.09 Other | | 0.07626 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 150 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863124 -389.02941 -389.02941 -464.97176 -374.71935 -223.45261 -796.74333 -389.02941 0 1863200 -389.04487 -389.04487 -113.362 -178.60999 -41.546743 -119.92927 -389.04487 0 1863300 -389.04577 -389.04577 0.6461083 0.32390843 0.85719479 0.75722167 -389.04577 0 1863400 -389.04578 -389.04578 -0.48705502 -0.54559588 -0.5398831 -0.37568607 -389.04578 0 1863500 -389.04578 -389.04578 -0.36590294 -0.51772385 -0.56243366 -0.017551308 -389.04578 0 1863600 -389.04578 -389.04578 -0.025196673 -0.044932149 -0.019649354 -0.011008515 -389.04578 0 1863700 -389.04578 -389.04578 0.029609969 0.020182719 0.036539568 0.032107619 -389.04578 0 1863800 -389.04578 -389.04578 -0.0026268864 -0.0059477925 -0.0040534846 0.0021206179 -389.04578 0 1863900 -389.04578 -389.04578 -1.5135904e-05 -1.920359e-05 -1.1731949e-05 -1.4472175e-05 -389.04578 0 1864000 -389.04578 -389.04578 -1.4596699e-09 -4.1175369e-09 -1.0843693e-09 8.2289646e-10 -389.04578 0 1864020 -389.04578 -389.04578 6.064819e-09 9.9047837e-09 7.9399862e-09 3.4968698e-10 -389.04578 0 Loop time of 1.00351 on 1 procs for 896 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029412599 -389.045776722 -389.045776722 Force two-norm initial, final = 1.12639 1.58724e-11 Force max component initial, final = 0.964174 1.19706e-11 Final line search alpha, max atom move = 1 1.19706e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82917 | 0.82917 | 0.82917 | 0.0 | 82.63 Neigh | 0.053939 | 0.053939 | 0.053939 | 0.0 | 5.38 Comm | 0.030664 | 0.030664 | 0.030664 | 0.0 | 3.06 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.09 Other | | 0.08861 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864020 -389.10275 -389.10275 -467.5381 -334.13902 -232.82378 -835.65151 -389.10275 0 1864100 -389.11852 -389.11852 -2.8732708 20.660735 -62.882773 33.602226 -389.11852 0 1864200 -389.11923 -389.11923 -37.76372 -44.16459 -44.83919 -24.287381 -389.11923 0 1864300 -389.11925 -389.11925 0.083262566 -0.9748306 0.85392402 0.37069428 -389.11925 0 1864400 -389.11925 -389.11925 0.23517413 -0.0046324958 0.090002303 0.62015259 -389.11925 0 1864500 -389.11925 -389.11925 0.0017928597 0.00018952043 -0.0085298864 0.013718945 -389.11925 0 1864600 -389.11925 -389.11925 1.3313526e-05 7.1117565e-06 3.2358737e-06 2.9592946e-05 -389.11925 0 1864700 -389.11925 -389.11925 -4.6551477e-07 -8.5380311e-06 -1.27374e-05 1.9878887e-05 -389.11925 0 1864800 -389.11925 -389.11925 1.398147e-09 -2.1764456e-09 -8.3759333e-10 7.2084799e-09 -389.11925 0 1864804 -389.11925 -389.11925 -3.8053571e-08 -3.4639353e-08 -4.3250196e-08 -3.6271165e-08 -389.11925 0 Loop time of 0.875346 on 1 procs for 784 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 = -389.102747842 -389.119246004 -389.119246004 Force two-norm initial, final = 1.1546 8.59579e-11 Force max component initial, final = 1.00999 5.22123e-11 Final line search alpha, max atom move = 1 5.22123e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71122 | 0.71122 | 0.71122 | 0.0 | 81.25 Neigh | 0.058656 | 0.058656 | 0.058656 | 0.0 | 6.70 Comm | 0.027554 | 0.027554 | 0.027554 | 0.0 | 3.15 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.09 Other | | 0.07697 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 131 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864804 -389.20182 -389.20182 -431.95558 -267.73928 -221.36616 -806.7613 -389.20182 0 1864900 -389.21464 -389.21464 32.529543 -9.9541703 59.921369 47.621431 -389.21464 0 1865000 -389.21518 -389.21518 -2.1667261 -0.11789229 -3.9257817 -2.4565043 -389.21518 0 1865100 -389.21519 -389.21519 -1.5962942 -0.396756 -2.2048731 -2.1872534 -389.21519 0 1865200 -389.21519 -389.21519 0.0061465068 0.084113823 -0.036414527 -0.029259776 -389.21519 0 1865300 -389.21519 -389.21519 0.0034485664 0.011149826 0.00081447374 -0.0016186007 -389.21519 0 1865400 -389.21519 -389.21519 5.7025889e-06 2.7885134e-05 -2.3243187e-05 1.2465819e-05 -389.21519 0 1865500 -389.21519 -389.21519 2.6345246e-07 2.7199727e-07 2.9410897e-07 2.2425114e-07 -389.21519 0 1865600 -389.21519 -389.21519 -2.4086305e-08 -1.2249871e-08 -3.0254418e-08 -2.9754626e-08 -389.21519 0 1865639 -389.21519 -389.21519 4.2497961e-09 1.0154619e-09 7.7244905e-09 4.0094361e-09 -389.21519 0 Loop time of 0.974308 on 1 procs for 835 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 = -389.20182166 -389.2151877 -389.2151877 Force two-norm initial, final = 1.0923 1.28375e-11 Force max component initial, final = 0.973925 9.3164e-12 Final line search alpha, max atom move = 1 9.3164e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76547 | 0.76547 | 0.76547 | 0.0 | 78.57 Neigh | 0.092623 | 0.092623 | 0.092623 | 0.0 | 9.51 Comm | 0.03156 | 0.03156 | 0.03156 | 0.0 | 3.24 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.09 Other | | 0.08358 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 182 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865639 -389.31106 -389.31106 -373.26581 -199.83468 -193.61422 -726.34855 -389.31106 0 1865700 -389.31988 -389.31988 7.6676339 5.3088642 17.386997 0.30704019 -389.31988 0 1865800 -389.32036 -389.32036 5.9916429 -2.0674732 0.69337371 19.349028 -389.32036 0 1865900 -389.32037 -389.32037 2.2271156 1.8288819 3.6320901 1.2203747 -389.32037 0 1866000 -389.32038 -389.32038 3.2129071 3.7045205 5.6305686 0.30363235 -389.32038 0 1866100 -389.32039 -389.32039 1.8723089 0.28230228 3.5788386 1.7557857 -389.32039 0 1866200 -389.32039 -389.32039 0.56061432 1.1584681 0.42411554 0.099259339 -389.32039 0 1866300 -389.32039 -389.32039 0.73308188 0.54129739 0.21107543 1.4468728 -389.32039 0 1866400 -389.32039 -389.32039 -0.16929339 -0.30930527 0.18503921 -0.3836141 -389.32039 0 1866500 -389.32039 -389.32039 -0.00081696398 -0.0015831045 -0.0004137622 -0.00045402519 -389.32039 0 1866571 -389.32039 -389.32039 6.2729856e-05 7.0500889e-05 6.0003064e-05 5.7685616e-05 -389.32039 0 Loop time of 1.02229 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311057434 -389.320389907 -389.320389907 Force two-norm initial, final = 0.9676 3.90152e-07 Force max component initial, final = 0.876012 9.05489e-08 Final line search alpha, max atom move = 1 9.05489e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84858 | 0.84858 | 0.84858 | 0.0 | 83.01 Neigh | 0.050111 | 0.050111 | 0.050111 | 0.0 | 4.90 Comm | 0.031295 | 0.031295 | 0.031295 | 0.0 | 3.06 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.09 Other | | 0.09117 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 108 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866571 -389.41616 -389.41616 -308.4434 -149.11817 -157.22041 -618.99162 -389.41616 0 1866600 -389.42124 -389.42124 10.21565 80.838919 36.830674 -87.022643 -389.42124 0 1866700 -389.42204 -389.42204 5.1484603 13.814043 0.29676975 1.3345683 -389.42204 0 1866800 -389.42205 -389.42205 -1.2927748 -0.84779759 -0.8875391 -2.1429876 -389.42205 0 1866900 -389.42205 -389.42205 -0.77920221 0.91799855 -1.8451541 -1.4104511 -389.42205 0 1867000 -389.42205 -389.42205 -0.44144828 -0.3837493 -0.31035607 -0.63023948 -389.42205 0 1867100 -389.42205 -389.42205 -0.34091672 -0.39798369 -0.71165647 0.086889986 -389.42205 0 1867200 -389.42205 -389.42205 -0.46265644 -0.53224215 -0.38969804 -0.46602912 -389.42205 0 1867300 -389.42205 -389.42205 0.17139318 0.2785771 0.08867241 0.14693002 -389.42205 0 1867400 -389.42205 -389.42205 0.38820912 0.57569956 0.36534061 0.22358718 -389.42205 0 1867500 -389.42205 -389.42205 0.01752011 -0.015566218 0.042596672 0.025529875 -389.42205 0 1867600 -389.42205 -389.42205 0.02563302 0.020123618 0.062879135 -0.0061036931 -389.42205 0 1867700 -389.42205 -389.42205 -4.523403e-05 -4.2113809e-05 -2.8695659e-05 -6.4892622e-05 -389.42205 0 1867709 -389.42205 -389.42205 -2.9629955e-07 -7.6890099e-06 2.1995837e-06 4.6005275e-06 -389.42205 0 Loop time of 1.25427 on 1 procs for 1138 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.416162823 -389.422051334 -389.422051334 Force two-norm initial, final = 0.81519 3.93674e-08 Force max component initial, final = 0.745999 9.25973e-09 Final line search alpha, max atom move = 0.5 4.62986e-09 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0539 | 1.0539 | 1.0539 | 0.0 | 84.02 Neigh | 0.04591 | 0.04591 | 0.04591 | 0.0 | 3.66 Comm | 0.037854 | 0.037854 | 0.037854 | 0.0 | 3.02 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.09 Other | | 0.1152 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 99 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867709 -389.50698 -389.50698 -248.36728 -123.76917 -118.16476 -503.1679 -389.50698 0 1867800 -389.51032 -389.51032 19.222038 22.652047 7.7252894 27.288777 -389.51032 0 1867900 -389.51039 -389.51039 -0.99800544 -0.37021377 -1.1431284 -1.4806742 -389.51039 0 1868000 -389.51039 -389.51039 -0.11185572 -0.072223585 -0.13344466 -0.12989892 -389.51039 0 1868100 -389.51039 -389.51039 0.031160452 0.032550508 0.0329073 0.028023548 -389.51039 0 1868130 -389.51039 -389.51039 4.8435264e-05 1.8187763e-05 -0.00033700136 0.00046411939 -389.51039 0 Loop time of 0.514755 on 1 procs for 421 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 = -389.506980875 -389.510387025 -389.510387025 Force two-norm initial, final = 0.65916 1.08877e-06 Force max component initial, final = 0.606093 5.59165e-07 Final line search alpha, max atom move = 1 5.59165e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40591 | 0.40591 | 0.40591 | 0.0 | 78.85 Neigh | 0.046865 | 0.046865 | 0.046865 | 0.0 | 9.10 Comm | 0.01695 | 0.01695 | 0.01695 | 0.0 | 3.29 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.09 Other | | 0.04448 | | | 8.64 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: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 96 Dangerous builds = 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 : 1868130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868130 -389.5774 -389.5774 -191.05123 -113.81124 -79.172954 -380.16951 -389.5774 0 1868200 -389.579 -389.579 11.172665 18.814032 15.111357 -0.40739535 -389.579 0 1868300 -389.57912 -389.57912 1.0089188 -3.7185853 2.5100211 4.2353205 -389.57912 0 1868400 -389.57912 -389.57912 -0.4596493 -0.34842947 -0.52629129 -0.50422713 -389.57912 0 1868500 -389.57912 -389.57912 -0.016002749 -0.038499528 -0.036125058 0.026616339 -389.57912 0 1868600 -389.57912 -389.57912 0.00034610232 0.0017070832 -0.0025685851 0.001899809 -389.57912 0 1868700 -389.57912 -389.57912 4.8310291e-07 1.5532376e-06 5.7093005e-08 -1.6102189e-07 -389.57912 0 1868716 -389.57912 -389.57912 -1.1535911e-07 -2.288366e-07 -2.012003e-06 1.8947623e-06 -389.57912 0 Loop time of 0.690159 on 1 procs for 586 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.577397023 -389.579124381 -389.579124381 Force two-norm initial, final = 0.500393 5.23307e-09 Force max component initial, final = 0.457762 2.42186e-09 Final line search alpha, max atom move = 1 2.42186e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54038 | 0.54038 | 0.54038 | 0.0 | 78.30 Neigh | 0.068193 | 0.068193 | 0.068193 | 0.0 | 9.88 Comm | 0.022601 | 0.022601 | 0.022601 | 0.0 | 3.27 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.09 Other | | 0.05821 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 142 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868716 -389.62426 -389.62426 -127.94965 -92.783276 -41.378667 -249.68702 -389.62426 0 1868800 -389.62493 -389.62493 -2.3423906 -3.486516 -3.6157397 0.075083951 -389.62493 0 1868900 -389.62494 -389.62494 -1.0828693 -0.9701448 -1.0184966 -1.2599664 -389.62494 0 1869000 -389.62494 -389.62494 -0.16270837 0.11829832 -0.039436351 -0.56698707 -389.62494 0 1869100 -389.62494 -389.62494 -0.0035993354 -0.0036108987 -0.0035400207 -0.0036470869 -389.62494 0 1869200 -389.62494 -389.62494 -1.4175571e-06 7.0165443e-07 1.8663399e-07 -5.1409597e-06 -389.62494 0 1869300 -389.62494 -389.62494 -4.0476964e-09 -1.6958321e-09 -5.1980519e-09 -5.2492051e-09 -389.62494 0 1869301 -389.62494 -389.62494 4.1867571e-09 4.0039225e-09 3.917766e-09 4.6385827e-09 -389.62494 0 Loop time of 0.611957 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.62425649 -389.624937318 -389.624937318 Force two-norm initial, final = 0.332399 1.22693e-11 Force max component initial, final = 0.300568 5.58429e-12 Final line search alpha, max atom move = 1 5.58429e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51535 | 0.51535 | 0.51535 | 0.0 | 84.21 Neigh | 0.022344 | 0.022344 | 0.022344 | 0.0 | 3.65 Comm | 0.018451 | 0.018451 | 0.018451 | 0.0 | 3.02 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.10 Other | | 0.05509 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19600 ave 19600 max 19600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19600 Ave neighs/atom = 168.966 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 : 1869301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869301 -389.647 -389.647 -62.729212 -60.038841 -6.9796961 -121.1691 -389.647 0 1869400 -389.64715 -389.64715 0.085986457 1.1430697 -0.46660789 -0.41850243 -389.64715 0 1869500 -389.64715 -389.64715 0.15436671 0.12171664 0.12258339 0.21880011 -389.64715 0 1869600 -389.64715 -389.64715 0.0062524384 -0.0041770228 0.011489704 0.011444634 -389.64715 0 1869700 -389.64715 -389.64715 0.046319392 0.015212103 0.11043918 0.013306896 -389.64715 0 1869800 -389.64715 -389.64715 -0.00059483387 -0.00060551231 -0.00052689031 -0.00065209899 -389.64715 0 1869900 -389.64715 -389.64715 -7.4329904e-06 -7.164977e-06 -7.4103189e-06 -7.7236754e-06 -389.64715 0 1870000 -389.64715 -389.64715 -1.3072219e-06 -1.5006958e-06 -3.4352305e-07 -2.0774468e-06 -389.64715 0 1870089 -389.64715 -389.64715 -3.5065385e-09 1.0487382e-08 -2.0361252e-08 -6.4574561e-10 -389.64715 0 Loop time of 0.82634 on 1 procs for 788 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 = -389.646996929 -389.647147834 -389.647147834 Force two-norm initial, final = 0.166418 3.09415e-11 Force max component initial, final = 0.145836 2.45028e-11 Final line search alpha, max atom move = 1 2.45028e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71691 | 0.71691 | 0.71691 | 0.0 | 86.76 Neigh | 0.0072033 | 0.0072033 | 0.0072033 | 0.0 | 0.87 Comm | 0.024087 | 0.024087 | 0.024087 | 0.0 | 2.91 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.09 Other | | 0.07724 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 17 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 : 1870089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870089 -389.64745 -389.64745 -0.69323922 -22.952857 22.211887 -1.3387473 -389.64745 0 1870100 -389.64746 -389.64746 0.34081079 0.030998469 0.20279214 0.78864176 -389.64746 0 1870200 -389.64746 -389.64746 -0.00060817608 0.00049518203 -0.00096401708 -0.0013556932 -389.64746 0 1870300 -389.64746 -389.64746 -1.201586e-05 -2.6254494e-05 1.6239253e-05 -2.603234e-05 -389.64746 0 1870311 -389.64746 -389.64746 3.79283e-05 2.1209056e-05 7.404285e-05 1.8532993e-05 -389.64746 0 Loop time of 0.233057 on 1 procs for 222 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 = -389.647454572 -389.647455602 -389.647455602 Force two-norm initial, final = 0.0384762 9.56889e-08 Force max component initial, final = 0.0276233 8.91055e-08 Final line search alpha, max atom move = 1 8.91055e-08 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20433 | 0.20433 | 0.20433 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065877 | 0.0065877 | 0.0065877 | 0.0 | 2.83 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.03 Modify | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.10 Other | | 0.02184 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870311 -389.62934 -389.62934 54.889302 13.857858 44.987745 105.8223 -389.62934 0 1870400 -389.62944 -389.62944 0.3747839 0.43338936 0.2626329 0.42832944 -389.62944 0 1870500 -389.62944 -389.62944 0.059882578 0.04698 0.053683292 0.078984442 -389.62944 0 1870600 -389.62944 -389.62944 0.04951319 0.042655224 0.043249048 0.062635297 -389.62944 0 1870700 -389.62944 -389.62944 0.0018860924 0.0018000537 0.0017769304 0.0020812931 -389.62944 0 1870800 -389.62944 -389.62944 -9.7033117e-06 -1.2677234e-05 -1.1422427e-05 -5.0102737e-06 -389.62944 0 1870900 -389.62944 -389.62944 -3.724826e-09 9.2065357e-09 -4.0121842e-08 1.9740828e-08 -389.62944 0 1871000 -389.62944 -389.62944 -2.23957e-09 -9.3011457e-09 -6.1506735e-09 8.7331092e-09 -389.62944 0 1871050 -389.62944 -389.62944 -8.620888e-10 -2.6162351e-09 -2.7795228e-10 3.0792103e-10 -389.62944 0 Loop time of 0.812196 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.629335413 -389.629439519 -389.629439519 Force two-norm initial, final = 0.141937 4.86726e-12 Force max component initial, final = 0.127355 3.14891e-12 Final line search alpha, max atom move = 1 3.14891e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69849 | 0.69849 | 0.69849 | 0.0 | 86.00 Neigh | 0.013993 | 0.013993 | 0.013993 | 0.0 | 1.72 Comm | 0.023649 | 0.023649 | 0.023649 | 0.0 | 2.91 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.03 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.10 Other | | 0.07506 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 28 Dangerous builds = 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 : 1871050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871050 -389.5976 -389.5976 101.70587 47.117596 60.554916 197.44509 -389.5976 0 1871100 -389.59793 -389.59793 -2.9538129 -10.056004 8.1985602 -7.0039951 -389.59793 0 1871200 -389.59795 -389.59795 0.62604097 0.80155392 0.35959461 0.71697437 -389.59795 0 1871300 -389.59795 -389.59795 -0.12257426 -0.11954807 0.021918134 -0.27009284 -389.59795 0 1871400 -389.59795 -389.59795 -7.7053722e-05 -3.9439209e-06 -4.7443559e-05 -0.00017977369 -389.59795 0 1871500 -389.59795 -389.59795 3.0328087e-06 3.2428735e-06 3.3060258e-06 2.549527e-06 -389.59795 0 1871531 -389.59795 -389.59795 -2.4018476e-09 -3.8756094e-08 -4.2122485e-08 7.3673035e-08 -389.59795 0 Loop time of 0.534504 on 1 procs for 481 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 = -389.597596202 -389.597949058 -389.597949058 Force two-norm initial, final = 0.259349 1.77791e-10 Force max component initial, final = 0.237637 8.86643e-11 Final line search alpha, max atom move = 1 8.86643e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45382 | 0.45382 | 0.45382 | 0.0 | 84.90 Neigh | 0.015258 | 0.015258 | 0.015258 | 0.0 | 2.85 Comm | 0.015934 | 0.015934 | 0.015934 | 0.0 | 2.98 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.10 Other | | 0.04887 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 32 Dangerous builds = 25 All done Total wall time: 0:33:25 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.01481 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, 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 -388.82662 -388.82662 1769.8082 666.85215 666.85215 3975.7202 -388.82662 0 100 -389.45292 -389.45292 -208.11503 -354.11731 -348.18666 77.958893 -389.45292 0 200 -389.46818 -389.46818 -5.0871142 -4.2936124 -5.4167612 -5.5509689 -389.46818 0 300 -389.46883 -389.46883 -3.5223618 -40.064069 -11.505535 41.002519 -389.46883 0 400 -389.4689 -389.4689 0.15635793 0.21382713 -0.4157772 0.67102386 -389.4689 0 500 -389.4689 -389.4689 -0.38902424 0.32082545 -1.1277203 -0.36017792 -389.4689 0 600 -389.4689 -389.4689 -0.063701555 -0.10177112 0.17264233 -0.26197588 -389.4689 0 700 -389.4689 -389.4689 -0.050839548 -0.19230781 -0.053438241 0.093227403 -389.4689 0 800 -389.4689 -389.4689 -0.010081597 -0.0070843616 -0.015733655 -0.0074267749 -389.4689 0 900 -389.4689 -389.4689 -2.8483071e-05 0.00026279251 0.00014550018 -0.00049374191 -389.4689 0 978 -389.4689 -389.4689 2.2264976e-06 1.3930809e-06 5.6714461e-06 -3.8503423e-07 -389.4689 0 Loop time of 1.08798 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 = -388.826622767 -389.468900896 -389.468900896 Force two-norm initial, final = 5.31479 7.97501e-09 Force max component initial, final = 4.78045 6.85249e-09 Final line search alpha, max atom move = 1 6.85249e-09 Iterations, force evaluations = 978 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83794 | 0.83794 | 0.83794 | 0.0 | 77.02 Neigh | 0.12508 | 0.12508 | 0.12508 | 0.0 | 11.50 Comm | 0.036382 | 0.036382 | 0.036382 | 0.0 | 3.34 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08841 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19561 ave 19561 max 19561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19561 Ave neighs/atom = 168.629 Neighbor list builds = 267 Dangerous builds = 191 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978 -389.20712 -389.20712 -1081.2449 -902.49901 -882.72743 -1458.5083 -389.20712 0 1000 -389.5508 -389.5508 -376.19578 -384.23231 -494.53314 -249.82189 -389.5508 0 1100 -389.63708 -389.63708 -74.543631 -46.450324 -114.11988 -63.06069 -389.63708 0 1200 -389.64688 -389.64688 20.114992 -72.318722 90.38788 42.275817 -389.64688 0 1300 -389.64867 -389.64867 -32.126687 -33.651038 -39.814183 -22.914839 -389.64867 0 1400 -389.64973 -389.64973 -1.5767095 -5.3837282 2.1907501 -1.5371505 -389.64973 0 1500 -389.64981 -389.64981 -2.490152 -7.0385285 2.0308436 -2.4627711 -389.64981 0 1600 -389.64983 -389.64983 1.3578324 2.0264115 1.0511438 0.99594179 -389.64983 0 1700 -389.64985 -389.64985 1.5815125 1.6059303 1.547778 1.5908291 -389.64985 0 1800 -389.64986 -389.64986 0.49213762 0.70035487 0.40722957 0.36882841 -389.64986 0 1900 -389.64986 -389.64986 0.18716511 0.17388174 0.15191204 0.23570156 -389.64986 0 2000 -389.64986 -389.64986 0.33042987 0.089143644 0.56588497 0.336261 -389.64986 0 2100 -389.64986 -389.64986 0.0023876038 0.012389262 0.0039975537 -0.0092240046 -389.64986 0 2200 -389.64986 -389.64986 -0.19559181 -0.2001085 -0.16865445 -0.21801249 -389.64986 0 2300 -389.64986 -389.64986 -0.00012794166 0.012322991 -0.0036261184 -0.0090806971 -389.64986 0 2400 -389.64986 -389.64986 3.7911556e-05 3.6451658e-05 4.0944595e-05 3.6338415e-05 -389.64986 0 2500 -389.64986 -389.64986 1.2802247e-06 8.6540723e-07 3.320435e-06 -3.4516814e-07 -389.64986 0 2600 -389.64986 -389.64986 -1.7761793e-06 -1.7320113e-06 -1.5260795e-06 -2.0704471e-06 -389.64986 0 2700 -389.64986 -389.64986 1.0481285e-09 -3.3616289e-09 -1.630599e-09 8.1366135e-09 -389.64986 0 2800 -389.64986 -389.64986 7.1980231e-09 1.0717546e-08 1.8013912e-08 -7.1373885e-09 -389.64986 0 2900 -389.64986 -389.64986 3.3015236e-09 3.4407899e-09 1.9364149e-09 4.5273662e-09 -389.64986 0 2912 -389.64986 -389.64986 4.7879995e-09 4.5010711e-09 2.2890393e-09 7.5738881e-09 -389.64986 0 Loop time of 2.01527 on 1 procs for 1934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207123804 -389.649855614 -389.649855614 Force two-norm initial, final = 2.49455 1.16349e-11 Force max component initial, final = 1.76163 9.14613e-12 Final line search alpha, max atom move = 1 9.14613e-12 Iterations, force evaluations = 1934 3867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.638 | 1.638 | 1.638 | 0.0 | 81.28 Neigh | 0.14905 | 0.14905 | 0.14905 | 0.0 | 7.40 Comm | 0.06264 | 0.06264 | 0.06264 | 0.0 | 3.11 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1652 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 328 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2912 -389.64959 -389.64959 0.78674503 -3.221301 4.0682515 1.5132846 -389.64959 0 3000 -389.64959 -389.64959 -0.00040969732 0.00088259546 -0.0024080852 0.00029639776 -389.64959 0 3100 -389.64959 -389.64959 -0.00035515365 0.00046327072 -0.0014850822 -4.3649518e-05 -389.64959 0 3200 -389.64959 -389.64959 -3.4852113e-05 -3.6549549e-05 -3.8014288e-05 -2.9992501e-05 -389.64959 0 3300 -389.64959 -389.64959 1.6401236e-07 1.9882769e-08 2.9400011e-07 1.781542e-07 -389.64959 0 3400 -389.64959 -389.64959 -4.2902882e-09 1.8578358e-08 -1.8991695e-08 -1.2457528e-08 -389.64959 0 3455 -389.64959 -389.64959 -2.8194993e-09 -5.9685905e-09 -1.023842e-09 -1.4660655e-09 -389.64959 0 Loop time of 0.504937 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.649585934 -389.649585982 -389.649585982 Force two-norm initial, final = 0.00651745 9.00011e-12 Force max component initial, final = 0.004896 7.18305e-12 Final line search alpha, max atom move = 1 7.18305e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44001 | 0.44001 | 0.44001 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015123 | 0.015123 | 0.015123 | 0.0 | 3.00 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.10 Other | | 0.04918 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 3455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3455 -389.64879 -389.64879 2.3408337 -2.185331 4.7065741 4.5012579 -389.64879 0 3500 -389.64879 -389.64879 0.026806362 0.026591068 0.030093506 0.023734514 -389.64879 0 3600 -389.64879 -389.64879 -1.7123146e-05 -1.7308111e-05 -2.326851e-05 -1.0792816e-05 -389.64879 0 3700 -389.64879 -389.64879 -2.6677813e-08 1.1745959e-06 -2.4693914e-06 1.2147621e-06 -389.64879 0 3800 -389.64879 -389.64879 2.6309772e-08 -6.2276986e-08 1.6591084e-07 -2.4704537e-08 -389.64879 0 3900 -389.64879 -389.64879 -8.8095682e-09 -3.4199222e-08 3.8103563e-09 3.9601606e-09 -389.64879 0 3954 -389.64879 -389.64879 -2.2022064e-09 -3.265753e-09 -1.3744562e-09 -1.9664099e-09 -389.64879 0 Loop time of 0.44015 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648788074 -389.64878829 -389.64878829 Force two-norm initial, final = 0.00835136 5.26641e-12 Force max component initial, final = 0.00566421 3.93026e-12 Final line search alpha, max atom move = 1 3.93026e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38438 | 0.38438 | 0.38438 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013044 | 0.013044 | 0.013044 | 0.0 | 2.96 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.11 Other | | 0.04215 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 3954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3954 -389.64748 -389.64748 3.8666145 -1.1526195 5.3181203 7.4343426 -389.64748 0 4000 -389.64748 -389.64748 -0.76477671 -0.40512736 -1.336746 -0.55245682 -389.64748 0 4100 -389.64748 -389.64748 -0.017604253 -0.025530743 -0.015263997 -0.012018019 -389.64748 0 4200 -389.64748 -389.64748 -0.021413224 -0.0023975142 -0.024940224 -0.036901933 -389.64748 0 4300 -389.64748 -389.64748 -0.0055544555 -0.002675043 -0.011023338 -0.0029649854 -389.64748 0 4337 -389.64748 -389.64748 3.0423795e-05 1.5275738e-05 -4.4566307e-05 0.00012056195 -389.64748 0 Loop time of 0.326454 on 1 procs for 383 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 = -389.647479586 -389.647480129 -389.647480129 Force two-norm initial, final = 0.0112561 1.55526e-06 Force max component initial, final = 0.00894701 3.16556e-07 Final line search alpha, max atom move = 1 3.16556e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28479 | 0.28479 | 0.28479 | 0.0 | 87.24 Neigh | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.23 Comm | 0.0098104 | 0.0098104 | 0.0098104 | 0.0 | 3.01 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.12 Other | | 0.03064 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 4337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4337 -389.64568 -389.64568 5.3601396 -0.12775219 5.900023 10.308148 -389.64568 0 4400 -389.64568 -389.64568 -0.083195579 -0.16023616 -0.053711383 -0.035639196 -389.64568 0 4500 -389.64568 -389.64568 -0.004818666 2.2117122e-07 -0.014037639 -0.00041858045 -389.64568 0 4600 -389.64568 -389.64568 -0.022180608 -0.028011704 -0.01417885 -0.024351272 -389.64568 0 4651 -389.64568 -389.64568 0.00041665938 -0.0013838671 0.0018736961 0.00076014921 -389.64568 0 Loop time of 0.292419 on 1 procs for 314 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.645679059 -389.645680075 -389.645680075 Force two-norm initial, final = 0.014542 3.0338e-06 Force max component initial, final = 0.0124056 2.25496e-06 Final line search alpha, max atom move = 1 2.25496e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2546 | 0.2546 | 0.2546 | 0.0 | 87.07 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.24 Comm | 0.0085261 | 0.0085261 | 0.0085261 | 0.0 | 2.92 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.11 Other | | 0.02819 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 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 : 4651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4651 -389.64341 -389.64341 6.8212894 0.88749835 6.4552791 13.121091 -389.64341 0 4700 -389.64341 -389.64341 0.11962704 0.14448259 0.14663048 0.067768055 -389.64341 0 4800 -389.64341 -389.64341 -0.0012629972 0.0058715526 0.011440479 -0.021101023 -389.64341 0 4900 -389.64341 -389.64341 0.0067582794 0.003999044 0.0061099052 0.010165889 -389.64341 0 5000 -389.64341 -389.64341 -0.00076432381 -0.00064715852 -0.0018497959 0.00020398302 -389.64341 0 5100 -389.64341 -389.64341 2.0897876e-07 2.0946056e-06 -2.7683097e-07 -1.1908384e-06 -389.64341 0 5193 -389.64341 -389.64341 -2.0749313e-09 2.9814082e-09 -1.7773053e-08 8.5668512e-09 -389.64341 0 Loop time of 0.484123 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643405988 -389.643407611 -389.643407611 Force two-norm initial, final = 0.0179508 2.61797e-11 Force max component initial, final = 0.015791 2.13897e-11 Final line search alpha, max atom move = 1 2.13897e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42157 | 0.42157 | 0.42157 | 0.0 | 87.08 Neigh | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.23 Comm | 0.014431 | 0.014431 | 0.014431 | 0.0 | 2.98 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.11 Other | | 0.04637 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 5193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5193 -389.64068 -389.64068 8.2477274 1.8939353 6.9776925 15.871554 -389.64068 0 5200 -389.64068 -389.64068 1.4288498 1.5026218 1.5796318 1.2042957 -389.64068 0 5300 -389.64068 -389.64068 -0.0044092314 0.027169778 0.0033891688 -0.043786641 -389.64068 0 5400 -389.64068 -389.64068 -5.3576198e-07 9.9545224e-06 -6.4282376e-06 -5.1335707e-06 -389.64068 0 5500 -389.64068 -389.64068 -4.5514265e-09 -1.7646057e-08 -1.5655136e-08 1.9646913e-08 -389.64068 0 5598 -389.64068 -389.64068 3.8345119e-09 -2.612032e-08 1.3925143e-08 2.3698713e-08 -389.64068 0 Loop time of 0.357807 on 1 procs for 405 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 = -389.640680709 -389.640683062 -389.640683062 Force two-norm initial, final = 0.0213768 4.58044e-11 Force max component initial, final = 0.0191013 3.14362e-11 Final line search alpha, max atom move = 1 3.14362e-11 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30969 | 0.30969 | 0.30969 | 0.0 | 86.55 Neigh | 0.0033 | 0.0033 | 0.0033 | 0.0 | 0.92 Comm | 0.010717 | 0.010717 | 0.010717 | 0.0 | 3.00 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.11 Other | | 0.03364 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 5598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5598 -389.63752 -389.63752 9.6390131 2.8854376 7.4726146 18.558987 -389.63752 0 5600 -389.63752 -389.63752 -0.77550103 0.19050976 -0.38309019 -2.1339227 -389.63752 0 5700 -389.63753 -389.63753 0.25907135 -0.032520413 0.1854461 0.62428836 -389.63753 0 5800 -389.63753 -389.63753 0.027285038 0.029150185 0.041843259 0.010861671 -389.63753 0 5900 -389.63753 -389.63753 0.034060694 0.072262195 0.016434505 0.01348538 -389.63753 0 6000 -389.63753 -389.63753 0.0092250268 0.014952967 -0.0012287925 0.013950906 -389.63753 0 6100 -389.63753 -389.63753 -6.6700577e-06 1.5644866e-06 -1.1885394e-05 -9.689265e-06 -389.63753 0 6200 -389.63753 -389.63753 -8.9828191e-10 -1.0523597e-10 -5.4417091e-09 2.8520993e-09 -389.63753 0 6221 -389.63753 -389.63753 4.5277976e-08 3.042973e-08 7.8532071e-09 9.7550992e-08 -389.63753 0 Loop time of 0.553604 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.637524316 -389.63752751 -389.63752751 Force two-norm initial, final = 0.0247769 1.24605e-10 Force max component initial, final = 0.0223359 1.17403e-10 Final line search alpha, max atom move = 1 1.17403e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48074 | 0.48074 | 0.48074 | 0.0 | 86.84 Neigh | 0.002883 | 0.002883 | 0.002883 | 0.0 | 0.52 Comm | 0.016491 | 0.016491 | 0.016491 | 0.0 | 2.98 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.11 Other | | 0.05275 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 6221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6221 -389.63396 -389.63396 10.991258 3.8606441 7.9360384 21.17709 -389.63396 0 6300 -389.63396 -389.63396 0.14699001 0.094602917 0.17329438 0.17307273 -389.63396 0 6400 -389.63396 -389.63396 0.0024440424 -0.00099028709 0.0093975775 -0.0010751633 -389.63396 0 6500 -389.63396 -389.63396 7.6651269e-05 0.00061599199 -0.00030017507 -8.5863117e-05 -389.63396 0 6600 -389.63396 -389.63396 9.270744e-05 9.5655373e-05 8.6295713e-05 9.6171233e-05 -389.63396 0 6700 -389.63396 -389.63396 1.2038775e-08 1.2946548e-08 6.181487e-09 1.698829e-08 -389.63396 0 6774 -389.63396 -389.63396 -1.2080661e-08 -3.0144214e-09 -1.9597268e-08 -1.3630294e-08 -389.63396 0 Loop time of 0.5029 on 1 procs for 553 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 = -389.633958584 -389.633962718 -389.633962718 Force two-norm initial, final = 0.0281191 2.90267e-11 Force max component initial, final = 0.0254871 2.35861e-11 Final line search alpha, max atom move = 1 2.35861e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43534 | 0.43534 | 0.43534 | 0.0 | 86.57 Neigh | 0.0042298 | 0.0042298 | 0.0042298 | 0.0 | 0.84 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 3.00 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.11 Other | | 0.04759 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 6774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6774 -389.63001 -389.63001 12.30497 4.8180633 8.3698316 23.727015 -389.63001 0 6800 -389.63001 -389.63001 -2.9946932 -9.0351795 -1.8536808 1.9047808 -389.63001 0 6900 -389.63001 -389.63001 0.019696418 0.033997823 -0.025414303 0.050505734 -389.63001 0 7000 -389.63001 -389.63001 0.051730791 0.00054286264 0.080970706 0.073678804 -389.63001 0 7100 -389.63001 -389.63001 0.037440699 0.055712379 0.024114117 0.032495601 -389.63001 0 7200 -389.63001 -389.63001 0.023434275 0.021631737 0.026082183 0.022588906 -389.63001 0 7300 -389.63001 -389.63001 0.00069754907 0.00061837539 0.00079514293 0.00067912889 -389.63001 0 7400 -389.63001 -389.63001 5.5012348e-06 4.5334392e-06 5.9142328e-06 6.0560323e-06 -389.63001 0 7500 -389.63001 -389.63001 2.3655948e-08 2.2640923e-08 2.2639777e-08 2.5687143e-08 -389.63001 0 7514 -389.63001 -389.63001 9.0586815e-09 2.5242247e-08 -1.048614e-08 1.2419938e-08 -389.63001 0 Loop time of 0.646173 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.630005896 -389.630011059 -389.630011059 Force two-norm initial, final = 0.0313925 4.57206e-11 Force max component initial, final = 0.0285564 3.03807e-11 Final line search alpha, max atom move = 1 3.03807e-11 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56115 | 0.56115 | 0.56115 | 0.0 | 86.84 Neigh | 0.0030813 | 0.0030813 | 0.0030813 | 0.0 | 0.48 Comm | 0.019355 | 0.019355 | 0.019355 | 0.0 | 3.00 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.11 Other | | 0.06173 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 7514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7514 -389.62569 -389.62569 13.577276 5.7541022 8.771512 26.206214 -389.62569 0 7600 -389.6257 -389.6257 0.15355361 -0.29902791 0.26525921 0.49442955 -389.6257 0 7700 -389.6257 -389.6257 0.2727932 0.1112003 0.20130389 0.50587542 -389.6257 0 7800 -389.6257 -389.6257 0.10829277 -0.051436677 0.2314004 0.1449146 -389.6257 0 7900 -389.6257 -389.6257 -0.32060873 -0.28281022 -0.36019012 -0.31882587 -389.6257 0 8000 -389.6257 -389.6257 -0.10402459 -0.07639629 -0.18309304 -0.052584444 -389.6257 0 8100 -389.6257 -389.6257 -0.0024136936 0.0071561685 -0.019080764 0.0046835148 -389.6257 0 8200 -389.6257 -389.6257 -0.0019379885 -0.0010872927 -0.002379675 -0.0023469977 -389.6257 0 8300 -389.6257 -389.6257 -2.9281739e-06 -3.4614308e-06 -2.2393265e-06 -3.0837643e-06 -389.6257 0 8322 -389.6257 -389.6257 -1.8833748e-06 -5.6592176e-06 1.2992816e-06 -1.2901885e-06 -389.6257 0 Loop time of 0.7547 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 = -389.625689158 -389.625695428 -389.625695428 Force two-norm initial, final = 0.034585 7.20214e-09 Force max component initial, final = 0.0315407 6.81136e-09 Final line search alpha, max atom move = 1 6.81136e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65463 | 0.65463 | 0.65463 | 0.0 | 86.74 Neigh | 0.0041225 | 0.0041225 | 0.0041225 | 0.0 | 0.55 Comm | 0.022454 | 0.022454 | 0.022454 | 0.0 | 2.98 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.11 Other | | 0.07249 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 8322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8322 -389.62103 -389.62103 14.806987 6.6676328 9.142284 28.611044 -389.62103 0 8400 -389.62104 -389.62104 -0.066951412 0.0075362445 -0.092540443 -0.11585004 -389.62104 0 8500 -389.62104 -389.62104 -0.045663225 -0.050657791 -0.0539919 -0.032339983 -389.62104 0 8600 -389.62104 -389.62104 -0.00031786212 4.1694e-05 -7.3103607e-05 -0.00092217675 -389.62104 0 8700 -389.62104 -389.62104 -8.9593685e-07 -6.8483699e-06 -3.1283754e-06 7.2889348e-06 -389.62104 0 8800 -389.62104 -389.62104 5.7430709e-09 2.6225342e-08 -5.3583914e-09 -3.6377379e-09 -389.62104 0 8900 -389.62104 -389.62104 -7.5170883e-10 -3.8218057e-09 2.5154478e-09 -9.4876858e-10 -389.62104 0 8953 -389.62104 -389.62104 -5.2095442e-09 -7.3701726e-09 -5.6600863e-09 -2.5983737e-09 -389.62104 0 Loop time of 0.591426 on 1 procs for 631 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.62103173 -389.621039173 -389.621039173 Force two-norm initial, final = 0.0376881 1.22286e-11 Force max component initial, final = 0.0344357 8.87081e-12 Final line search alpha, max atom move = 1 8.87081e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51369 | 0.51369 | 0.51369 | 0.0 | 86.86 Neigh | 0.0023928 | 0.0023928 | 0.0023928 | 0.0 | 0.40 Comm | 0.017506 | 0.017506 | 0.017506 | 0.0 | 2.96 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.11 Other | | 0.05703 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 8953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8953 -389.61606 -389.61606 15.9916 7.5548351 9.4812018 30.938764 -389.61606 0 9000 -389.61607 -389.61607 -1.8042763 -1.0630108 -0.57907816 -3.7707398 -389.61607 0 9100 -389.61607 -389.61607 -0.15281733 -0.20620921 -0.096246939 -0.15599585 -389.61607 0 9200 -389.61607 -389.61607 -0.075857424 -0.10270886 0.046315515 -0.17117893 -389.61607 0 9300 -389.61607 -389.61607 -0.1023566 -0.085408658 -0.092019115 -0.12964201 -389.61607 0 9400 -389.61607 -389.61607 -1.8688633e-05 -9.3080699e-05 -2.5672002e-05 6.2686803e-05 -389.61607 0 9500 -389.61607 -389.61607 -2.3700452e-05 -2.0672777e-05 -2.5154745e-05 -2.5273834e-05 -389.61607 0 9548 -389.61607 -389.61607 5.6637742e-06 5.2070428e-06 5.6904716e-06 6.0938081e-06 -389.61607 0 Loop time of 0.54994 on 1 procs for 595 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 = -389.616057335 -389.616066006 -389.616066006 Force two-norm initial, final = 0.0406941 1.19121e-08 Force max component initial, final = 0.037238 7.33445e-09 Final line search alpha, max atom move = 1 7.33445e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47643 | 0.47643 | 0.47643 | 0.0 | 86.63 Neigh | 0.0038679 | 0.0038679 | 0.0038679 | 0.0 | 0.70 Comm | 0.016462 | 0.016462 | 0.016462 | 0.0 | 2.99 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.12 Other | | 0.05243 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 10 Dangerous builds = 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 : 9548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9548 -389.61079 -389.61079 17.130793 8.4146473 9.7874349 33.190295 -389.61079 0 9600 -389.6108 -389.6108 -0.098721222 0.0025157022 -0.065354811 -0.23332456 -389.6108 0 9700 -389.6108 -389.6108 0.51139297 0.99756268 0.18974354 0.34687269 -389.6108 0 9800 -389.6108 -389.6108 0.061670576 0.029003716 0.090741298 0.065266714 -389.6108 0 9900 -389.6108 -389.6108 0.019944675 0.067681301 -0.076260822 0.068413545 -389.6108 0 10000 -389.6108 -389.6108 0.003923536 0.0040529936 0.0038418828 0.0038757316 -389.6108 0 10100 -389.6108 -389.6108 6.2492091e-05 8.1090502e-05 0.00010581448 5.7129028e-07 -389.6108 0 10200 -389.6108 -389.6108 3.4865346e-08 -5.6943921e-09 1.1588877e-07 -5.5983433e-09 -389.6108 0 10280 -389.6108 -389.6108 3.9293951e-08 2.62792e-08 2.7287805e-08 6.4314848e-08 -389.6108 0 Loop time of 0.614837 on 1 procs for 732 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 = -389.61078999 -389.610799933 -389.610799933 Force two-norm initial, final = 0.0436013 8.99486e-11 Force max component initial, final = 0.0399488 7.74104e-11 Final line search alpha, max atom move = 1 7.74104e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53082 | 0.53082 | 0.53082 | 0.0 | 86.33 Neigh | 0.0080121 | 0.0080121 | 0.0080121 | 0.0 | 1.30 Comm | 0.018363 | 0.018363 | 0.018363 | 0.0 | 2.99 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.11 Other | | 0.05684 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 10280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10280 -389.60525 -389.60525 18.222151 9.243635 10.061942 35.360876 -389.60525 0 10300 -389.60526 -389.60526 4.1964579 4.4297552 1.1472933 7.0123253 -389.60526 0 10400 -389.60527 -389.60527 -0.30667398 -0.11043591 -0.52324598 -0.28634004 -389.60527 0 10500 -389.60527 -389.60527 -0.31521614 -0.44755851 -0.47003891 -0.028050996 -389.60527 0 10600 -389.60527 -389.60527 -0.13895939 -0.30105008 -0.1370187 0.021190598 -389.60527 0 10700 -389.60527 -389.60527 0.00046222134 0.00087465742 0.00047360793 3.8398673e-05 -389.60527 0 10800 -389.60527 -389.60527 1.4736661e-06 3.2264849e-06 1.8314307e-06 -6.3691713e-07 -389.60527 0 10807 -389.60527 -389.60527 -3.6549778e-06 -3.5746162e-06 -2.8996341e-06 -4.490683e-06 -389.60527 0 Loop time of 0.46042 on 1 procs for 527 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 = -389.605253916 -389.605265166 -389.605265166 Force two-norm initial, final = 0.0464022 1.55162e-08 Force max component initial, final = 0.0425623 5.40517e-09 Final line search alpha, max atom move = 1 5.40517e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3987 | 0.3987 | 0.3987 | 0.0 | 86.60 Neigh | 0.0046427 | 0.0046427 | 0.0046427 | 0.0 | 1.01 Comm | 0.01378 | 0.01378 | 0.01378 | 0.0 | 2.99 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.10 Other | | 0.0427 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 10807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10807 -389.59947 -389.59947 19.263978 10.039671 10.304048 37.448214 -389.59947 0 10900 -389.59949 -389.59949 -0.075322615 0.12414945 0.031880314 -0.38199761 -389.59949 0 11000 -389.59949 -389.59949 0.0014302875 0.012108239 -0.004567217 -0.0032501596 -389.59949 0 11100 -389.59949 -389.59949 -3.599065e-06 -3.3546326e-05 -2.9473196e-06 2.569645e-05 -389.59949 0 11200 -389.59949 -389.59949 -4.3540929e-05 -4.3013857e-05 -4.1785459e-05 -4.5823471e-05 -389.59949 0 11300 -389.59949 -389.59949 2.8905786e-08 8.84122e-08 4.0942234e-09 -5.7890646e-09 -389.59949 0 11387 -389.59949 -389.59949 -2.6866577e-09 -7.7737529e-09 -2.1165343e-09 1.8303141e-09 -389.59949 0 Loop time of 0.528371 on 1 procs for 580 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 = -389.599473465 -389.599486045 -389.599486045 Force two-norm initial, final = 0.0490923 1.0242e-11 Force max component initial, final = 0.0450759 9.35741e-12 Final line search alpha, max atom move = 1 9.35741e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45822 | 0.45822 | 0.45822 | 0.0 | 86.72 Neigh | 0.0044363 | 0.0044363 | 0.0044363 | 0.0 | 0.84 Comm | 0.015567 | 0.015567 | 0.015567 | 0.0 | 2.95 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.11 Other | | 0.04947 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 11387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11387 -389.59347 -389.59347 20.253448 10.79931 10.512787 39.448248 -389.59347 0 11400 -389.59348 -389.59348 -13.033462 -10.817462 -14.349533 -13.93339 -389.59348 0 11500 -389.59349 -389.59349 -0.0097309193 -0.0044756535 0.00099951985 -0.025716624 -389.59349 0 11600 -389.59349 -389.59349 0.069099715 0.068890528 0.069727107 0.068681509 -389.59349 0 11700 -389.59349 -389.59349 -0.021077369 -0.020265957 -0.015162248 -0.027803902 -389.59349 0 11800 -389.59349 -389.59349 -7.4056298e-07 -5.5370532e-05 5.9212918e-05 -6.0640749e-06 -389.59349 0 11900 -389.59349 -389.59349 -1.5999401e-08 -9.9310746e-09 1.58622e-08 -5.3929329e-08 -389.59349 0 11952 -389.59349 -389.59349 2.4220667e-09 1.661568e-09 1.366844e-08 -8.0638078e-09 -389.59349 0 Loop time of 0.498754 on 1 procs for 565 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 = -389.593473038 -389.593486957 -389.593486957 Force two-norm initial, final = 0.0516646 2.00515e-11 Force max component initial, final = 0.0474845 1.64535e-11 Final line search alpha, max atom move = 1 1.64535e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43152 | 0.43152 | 0.43152 | 0.0 | 86.52 Neigh | 0.0052049 | 0.0052049 | 0.0052049 | 0.0 | 1.04 Comm | 0.014878 | 0.014878 | 0.014878 | 0.0 | 2.98 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.10 Other | | 0.04653 | | | 9.33 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: 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 : 11952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11952 -389.58728 -389.58728 21.18785 11.519524 10.68697 41.357056 -389.58728 0 12000 -389.58729 -389.58729 -0.12756404 -0.089786072 0.10795459 -0.40086065 -389.58729 0 12100 -389.58729 -389.58729 -0.0034587502 0.16357361 -0.01717965 -0.15677021 -389.58729 0 12200 -389.58729 -389.58729 -0.00037188142 -0.00028709775 -0.00043058983 -0.00039795669 -389.58729 0 12300 -389.58729 -389.58729 -2.0745914e-07 -1.5008147e-07 -1.7954256e-07 -2.927534e-07 -389.58729 0 12400 -389.58729 -389.58729 -4.3215378e-09 -3.9541284e-09 -8.8705728e-09 -1.3991214e-10 -389.58729 0 12433 -389.58729 -389.58729 -3.396306e-09 -7.6862342e-09 -1.4746848e-09 -1.0279991e-09 -389.58729 0 Loop time of 0.461067 on 1 procs for 481 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 = -389.587276995 -389.587292253 -389.587292253 Force two-norm initial, final = 0.0541127 9.8833e-12 Force max component initial, final = 0.0497835 9.25257e-12 Final line search alpha, max atom move = 1 9.25257e-12 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39832 | 0.39832 | 0.39832 | 0.0 | 86.39 Neigh | 0.0045505 | 0.0045505 | 0.0045505 | 0.0 | 0.99 Comm | 0.013728 | 0.013728 | 0.013728 | 0.0 | 2.98 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.11 Other | | 0.04389 | | | 9.52 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: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 10 Dangerous builds = 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 : 12433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12433 -389.58091 -389.58091 22.066648 12.198013 10.828411 43.17352 -389.58091 0 12500 -389.58093 -389.58093 -0.46525848 -0.51472616 -0.35864018 -0.52240908 -389.58093 0 12600 -389.58093 -389.58093 -0.14022774 -0.50594841 0.23898964 -0.15372445 -389.58093 0 12700 -389.58093 -389.58093 -0.031123857 -0.043112853 0.0094786364 -0.059737355 -389.58093 0 12800 -389.58093 -389.58093 -0.0036623896 -0.013511577 -0.024979148 0.027503556 -389.58093 0 12900 -389.58093 -389.58093 0.0045095628 0.0041845773 0.001279857 0.0080642541 -389.58093 0 13000 -389.58093 -389.58093 -6.9866136e-06 -3.3446263e-06 -8.6866429e-06 -8.9285716e-06 -389.58093 0 13100 -389.58093 -389.58093 3.8663192e-09 3.0331568e-09 4.9904702e-09 3.5753307e-09 -389.58093 0 13200 -389.58093 -389.58093 5.17786e-09 7.3986228e-09 7.3930663e-09 7.418908e-10 -389.58093 0 13283 -389.58093 -389.58093 -8.9825887e-11 5.718703e-10 -4.9531125e-10 -3.4603671e-10 -389.58093 0 Loop time of 0.812909 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.580909583 -389.580926167 -389.580926167 Force two-norm initial, final = 0.056435 1.26231e-12 Force max component initial, final = 0.0519716 6.88429e-13 Final line search alpha, max atom move = 1 6.88429e-13 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70437 | 0.70437 | 0.70437 | 0.0 | 86.65 Neigh | 0.0062234 | 0.0062234 | 0.0062234 | 0.0 | 0.77 Comm | 0.023866 | 0.023866 | 0.023866 | 0.0 | 2.94 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.11 Other | | 0.0774 | | | 9.52 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: 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 = 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 : 13283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13283 -389.57439 -389.57439 22.890121 12.831504 10.937042 44.901818 -389.57439 0 13300 -389.57441 -389.57441 -1.8043243 -1.9052825 -2.3965955 -1.111095 -389.57441 0 13400 -389.57441 -389.57441 0.66948163 -0.12308129 1.8713142 0.26021192 -389.57441 0 13500 -389.57441 -389.57441 0.43823268 -0.046299148 0.47165476 0.88934242 -389.57441 0 13600 -389.57441 -389.57441 0.30320785 0.62120139 -0.12342867 0.41185082 -389.57441 0 13700 -389.57441 -389.57441 0.013846377 0.016409443 0.041509784 -0.016380096 -389.57441 0 13800 -389.57441 -389.57441 0.00026386539 0.00025469535 0.00032865 0.00020825082 -389.57441 0 13900 -389.57441 -389.57441 9.1829336e-07 1.2564016e-06 8.3691692e-07 6.6156158e-07 -389.57441 0 14000 -389.57441 -389.57441 -5.7495643e-09 -9.1232103e-09 4.5725047e-09 -1.2697987e-08 -389.57441 0 14037 -389.57441 -389.57441 6.2735167e-09 3.1561163e-09 4.2877305e-09 1.1376703e-08 -389.57441 0 Loop time of 0.692914 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.574394841 -389.574412733 -389.574412733 Force two-norm initial, final = 0.0586346 2.36063e-11 Force max component initial, final = 0.0540537 1.36953e-11 Final line search alpha, max atom move = 1 1.36953e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59795 | 0.59795 | 0.59795 | 0.0 | 86.30 Neigh | 0.0077395 | 0.0077395 | 0.0077395 | 0.0 | 1.12 Comm | 0.020797 | 0.020797 | 0.020797 | 0.0 | 3.00 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.11 Other | | 0.06553 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 14037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14037 -389.56776 -389.56776 23.650608 13.416568 11.009602 46.525654 -389.56776 0 14100 -389.56778 -389.56778 0.031250329 0.63381509 0.57677159 -1.1168357 -389.56778 0 14200 -389.56778 -389.56778 -0.013954242 -0.013943373 -0.0052072232 -0.022712129 -389.56778 0 14300 -389.56778 -389.56778 2.6460014e-06 0.00030074646 -0.00010912073 -0.00018368773 -389.56778 0 14386 -389.56778 -389.56778 1.5935543e-05 2.875003e-05 -2.1036459e-05 4.009306e-05 -389.56778 0 Loop time of 0.298383 on 1 procs for 349 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 = -389.567756545 -389.567775705 -389.567775705 Force two-norm initial, final = 0.0606908 7.77839e-08 Force max component initial, final = 0.0560102 4.82655e-08 Final line search alpha, max atom move = 1 4.82655e-08 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25407 | 0.25407 | 0.25407 | 0.0 | 85.15 Neigh | 0.0072134 | 0.0072134 | 0.0072134 | 0.0 | 2.42 Comm | 0.0091445 | 0.0091445 | 0.0091445 | 0.0 | 3.06 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.11 Other | | 0.02756 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14386 -389.56102 -389.56102 24.348448 13.948519 11.048149 48.048676 -389.56102 0 14400 -389.56103 -389.56103 -1.7997399 -5.1000267 1.6105436 -1.9097366 -389.56103 0 14500 -389.56104 -389.56104 -0.00016002552 0.015738979 0.001680966 -0.017900022 -389.56104 0 14600 -389.56104 -389.56104 -0.028456459 -0.087241063 -0.13184851 0.1337202 -389.56104 0 14700 -389.56104 -389.56104 0.012996026 0.01029311 0.015677407 0.013017561 -389.56104 0 14800 -389.56104 -389.56104 -0.00015139055 -3.4596288e-05 -0.00042290168 3.3263353e-06 -389.56104 0 14900 -389.56104 -389.56104 3.0284414e-07 2.6673557e-07 2.9972552e-07 3.4207134e-07 -389.56104 0 15000 -389.56104 -389.56104 7.6795398e-09 2.3418046e-08 7.6671981e-09 -8.0466249e-09 -389.56104 0 15100 -389.56104 -389.56104 -1.4535744e-10 2.1042545e-09 -2.0363173e-10 -2.3366951e-09 -389.56104 0 15200 -389.56104 -389.56104 -5.7400504e-10 -7.631986e-10 -4.9384998e-10 -4.6496655e-10 -389.56104 0 15294 -389.56104 -389.56104 1.0617835e-10 1.1243497e-09 -1.7054202e-11 -7.8876045e-10 -389.56104 0 Loop time of 0.849138 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.561018093 -389.561038476 -389.561038476 Force two-norm initial, final = 0.0626065 1.91045e-12 Force max component initial, final = 0.0578456 1.35365e-12 Final line search alpha, max atom move = 1 1.35365e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73595 | 0.73595 | 0.73595 | 0.0 | 86.67 Neigh | 0.0051196 | 0.0051196 | 0.0051196 | 0.0 | 0.60 Comm | 0.025561 | 0.025561 | 0.025561 | 0.0 | 3.01 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.12 Other | | 0.08132 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 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 : 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 -389.5542 -389.5542 24.981091 14.424767 11.051445 49.467061 -389.5542 0 15300 -389.55421 -389.55421 -7.1139967 -8.4582555 -9.6541454 -3.2295893 -389.55421 0 15400 -389.55422 -389.55422 -0.037202792 -0.095279825 0.040334611 -0.056663163 -389.55422 0 15500 -389.55422 -389.55422 -0.0053252492 -0.0063751867 -0.0046111294 -0.0049894316 -389.55422 0 15600 -389.55422 -389.55422 -1.6564164e-05 -2.6341633e-05 -1.3816204e-05 -9.5346544e-06 -389.55422 0 15700 -389.55422 -389.55422 1.9288421e-10 -2.6159929e-06 2.1742621e-06 4.4230946e-07 -389.55422 0 15743 -389.55422 -389.55422 -6.7303873e-09 -8.4600274e-09 -1.5607715e-08 3.8765808e-09 -389.55422 0 Loop time of 0.467704 on 1 procs for 449 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 = -389.554202447 -389.554223996 -389.554223996 Force two-norm initial, final = 0.0643762 2.40518e-11 Force max component initial, final = 0.0595552 1.87917e-11 Final line search alpha, max atom move = 1 1.87917e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39951 | 0.39951 | 0.39951 | 0.0 | 85.42 Neigh | 0.008894 | 0.008894 | 0.008894 | 0.0 | 1.90 Comm | 0.014033 | 0.014033 | 0.014033 | 0.0 | 3.00 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.11 Other | | 0.04466 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 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 : 15743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15743 -389.54733 -389.54733 25.546904 14.841402 11.020498 50.778812 -389.54733 0 15800 -389.54735 -389.54735 -2.3165452 -2.0947841 -3.0678756 -1.786976 -389.54735 0 15900 -389.54735 -389.54735 -0.028474115 0.27828076 -0.2354646 -0.1282385 -389.54735 0 16000 -389.54735 -389.54735 0.21505271 0.16971715 0.24266527 0.23277571 -389.54735 0 16100 -389.54735 -389.54735 -0.030753957 0.029084001 -0.073556807 -0.047789066 -389.54735 0 16200 -389.54735 -389.54735 0.00053395425 0.0025723744 -0.0081130857 0.007142574 -389.54735 0 16300 -389.54735 -389.54735 -5.2402486e-05 -9.9650826e-05 -4.0934286e-05 -1.6622347e-05 -389.54735 0 16400 -389.54735 -389.54735 -6.8135559e-07 -1.1711627e-06 2.866884e-06 -3.739788e-06 -389.54735 0 16500 -389.54735 -389.54735 9.3642356e-08 -1.9107906e-07 2.9630805e-07 1.7569807e-07 -389.54735 0 16527 -389.54735 -389.54735 1.6619873e-08 1.230907e-08 1.0137425e-08 2.7413125e-08 -389.54735 0 Loop time of 0.803089 on 1 procs for 784 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 = -389.547332045 -389.547354693 -389.547354693 Force two-norm initial, final = 0.0659965 5.1155e-11 Force max component initial, final = 0.0611366 3.30042e-11 Final line search alpha, max atom move = 1 3.30042e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.686 | 0.686 | 0.686 | 0.0 | 85.42 Neigh | 0.013531 | 0.013531 | 0.013531 | 0.0 | 1.68 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 3.12 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.12 Other | | 0.07741 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 22 Dangerous builds = 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 : 16527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16527 -389.54043 -389.54043 26.042136 15.194173 10.953698 51.978538 -389.54043 0 16600 -389.54045 -389.54045 -0.14028098 -0.21593296 -0.11956297 -0.085347007 -389.54045 0 16700 -389.54045 -389.54045 -0.036092412 -0.047751533 -0.067039616 0.0065139125 -389.54045 0 16800 -389.54045 -389.54045 0.0023451721 -0.019168972 0.0017697351 0.024434753 -389.54045 0 16900 -389.54045 -389.54045 -0.0051809209 -0.005384659 -0.0029948748 -0.0071632288 -389.54045 0 17000 -389.54045 -389.54045 -9.3586058e-06 -3.4895829e-05 -3.8837615e-05 4.5657626e-05 -389.54045 0 17100 -389.54045 -389.54045 9.7503568e-09 8.8056642e-08 8.3578581e-08 -1.4238415e-07 -389.54045 0 17132 -389.54045 -389.54045 3.2814527e-09 -1.3646727e-08 1.2762415e-08 1.072867e-08 -389.54045 0 Loop time of 0.558032 on 1 procs for 605 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 = -389.54042873 -389.540452393 -389.540452393 Force two-norm initial, final = 0.0674595 2.62635e-11 Force max component initial, final = 0.0625833 1.64315e-11 Final line search alpha, max atom move = 1 1.64315e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4788 | 0.4788 | 0.4788 | 0.0 | 85.80 Neigh | 0.0083318 | 0.0083318 | 0.0083318 | 0.0 | 1.49 Comm | 0.01699 | 0.01699 | 0.01699 | 0.0 | 3.04 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.11 Other | | 0.05318 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 17132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17132 -389.53351 -389.53351 26.462905 15.478581 10.849447 53.060686 -389.53351 0 17200 -389.53354 -389.53354 0.39157418 0.40983818 0.52356286 0.2413215 -389.53354 0 17300 -389.53354 -389.53354 0.31886392 0.24810612 0.0053448522 0.70314078 -389.53354 0 17400 -389.53354 -389.53354 0.10186831 0.048967494 0.11240917 0.14422825 -389.53354 0 17500 -389.53354 -389.53354 0.10651084 0.13795209 0.11786601 0.063714428 -389.53354 0 17600 -389.53354 -389.53354 -1.1729099e-05 0.00013719992 2.6435198e-07 -0.00017265157 -389.53354 0 17700 -389.53354 -389.53354 -1.7320698e-06 -7.640374e-05 4.3753827e-05 2.7453703e-05 -389.53354 0 17800 -389.53354 -389.53354 -1.2004025e-07 -1.9473822e-07 -1.0438014e-07 -6.1002375e-08 -389.53354 0 17900 -389.53354 -389.53354 9.4506993e-10 5.7284064e-09 -6.6984716e-09 3.805275e-09 -389.53354 0 17997 -389.53354 -389.53354 6.2232985e-09 -1.9303296e-09 3.3749513e-09 1.7225274e-08 -389.53354 0 Loop time of 0.78466 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 = -389.533513656 -389.533538242 -389.533538242 Force two-norm initial, final = 0.068757 2.18915e-11 Force max component initial, final = 0.0638886 2.074e-11 Final line search alpha, max atom move = 1 2.074e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67638 | 0.67638 | 0.67638 | 0.0 | 86.20 Neigh | 0.0093498 | 0.0093498 | 0.0093498 | 0.0 | 1.19 Comm | 0.023725 | 0.023725 | 0.023725 | 0.0 | 3.02 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.11 Other | | 0.07421 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 17997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17997 -389.52661 -389.52661 26.807599 15.690392 10.708313 54.024093 -389.52661 0 18000 -389.52661 -389.52661 12.367208 11.807794 12.037196 13.256633 -389.52661 0 18100 -389.52663 -389.52663 0.31778455 0.33957161 0.32471544 0.28906661 -389.52663 0 18200 -389.52663 -389.52663 -0.0040322394 -0.014570632 0.009666931 -0.0071930175 -389.52663 0 18300 -389.52663 -389.52663 -0.00033515745 -0.00031827459 -0.00036284359 -0.00032435417 -389.52663 0 18400 -389.52663 -389.52663 7.0453038e-08 3.1095825e-08 1.1929621e-07 6.0967078e-08 -389.52663 0 18500 -389.52663 -389.52663 -4.8116914e-09 2.4433185e-08 -1.3544781e-08 -2.5323479e-08 -389.52663 0 18600 -389.52663 -389.52663 2.9136657e-09 1.1100901e-09 2.9649334e-09 4.6659736e-09 -389.52663 0 18601 -389.52663 -389.52663 7.228256e-11 3.7044254e-10 8.3038147e-11 -2.36633e-10 -389.52663 0 Loop time of 0.588199 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.526607226 -389.526632631 -389.526632631 Force two-norm initial, final = 0.0698868 1.55032e-12 Force max component initial, final = 0.0650511 4.82803e-13 Final line search alpha, max atom move = 1 4.82803e-13 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5116 | 0.5116 | 0.5116 | 0.0 | 86.98 Neigh | 0.0062535 | 0.0062535 | 0.0062535 | 0.0 | 1.06 Comm | 0.016654 | 0.016654 | 0.016654 | 0.0 | 2.83 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.10 Other | | 0.05297 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 18601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18601 -389.51973 -389.51973 27.074285 15.825854 10.530178 54.866822 -389.51973 0 18700 -389.51976 -389.51976 -0.015627502 -0.0052023212 0.014255507 -0.05593569 -389.51976 0 18800 -389.51976 -389.51976 -0.055488084 -0.0053489529 -0.036369902 -0.1247454 -389.51976 0 18900 -389.51976 -389.51976 -0.0032886507 -0.0035661757 -0.0035822059 -0.0027175704 -389.51976 0 19000 -389.51976 -389.51976 5.5135018e-06 -1.0157282e-05 -1.8020664e-06 2.8499853e-05 -389.51976 0 19100 -389.51976 -389.51976 8.031934e-09 8.7072855e-09 1.4855776e-08 5.3273999e-10 -389.51976 0 19122 -389.51976 -389.51976 -1.7256294e-08 -2.1121072e-08 -1.9150733e-08 -1.1497077e-08 -389.51976 0 Loop time of 0.505285 on 1 procs for 521 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 = -389.519729016 -389.519755126 -389.519755126 Force two-norm initial, final = 0.0708458 3.80206e-11 Force max component initial, final = 0.0660684 2.54341e-11 Final line search alpha, max atom move = 1 2.54341e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43899 | 0.43899 | 0.43899 | 0.0 | 86.88 Neigh | 0.0068545 | 0.0068545 | 0.0068545 | 0.0 | 1.36 Comm | 0.014263 | 0.014263 | 0.014263 | 0.0 | 2.82 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.10 Other | | 0.04456 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 19122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19122 -389.5129 -389.5129 27.258148 15.87936 10.31379 55.581294 -389.5129 0 19200 -389.51292 -389.51292 0.16831648 0.1517355 0.42036293 -0.067148989 -389.51292 0 19300 -389.51292 -389.51292 0.47974641 0.096457312 0.75025778 0.59252414 -389.51292 0 19400 -389.51292 -389.51292 0.12597249 -0.13364046 0.22855507 0.28300285 -389.51292 0 19500 -389.51292 -389.51292 0.0022962398 -0.012882144 0.077105663 -0.0573348 -389.51292 0 19600 -389.51292 -389.51292 3.51147e-05 7.9165315e-05 8.9811075e-06 1.7197678e-05 -389.51292 0 19700 -389.51292 -389.51292 3.5618586e-05 4.3452382e-05 3.4942306e-05 2.846107e-05 -389.51292 0 19800 -389.51292 -389.51292 6.5731606e-07 5.4691599e-07 3.9701298e-07 1.0280192e-06 -389.51292 0 19900 -389.51292 -389.51292 1.1903293e-09 1.4975173e-08 3.160232e-09 -1.4564417e-08 -389.51292 0 19915 -389.51292 -389.51292 4.5425646e-09 5.2662812e-09 5.5727327e-09 2.7886798e-09 -389.51292 0 Loop time of 0.762641 on 1 procs for 793 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 = -389.512897701 -389.512924393 -389.512924393 Force two-norm initial, final = 0.0716235 1.10592e-11 Force max component initial, final = 0.0669314 6.71116e-12 Final line search alpha, max atom move = 1 6.71116e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6651 | 0.6651 | 0.6651 | 0.0 | 87.21 Neigh | 0.0079191 | 0.0079191 | 0.0079191 | 0.0 | 1.04 Comm | 0.021379 | 0.021379 | 0.021379 | 0.0 | 2.80 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.10 Other | | 0.0673 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 19915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19915 -389.50613 -389.50613 27.360416 15.84921 10.061651 56.170388 -389.50613 0 20000 -389.50616 -389.50616 -1.0157429 -1.687447 -0.70969972 -0.65008201 -389.50616 0 20100 -389.50616 -389.50616 -0.56359692 -0.087920598 -0.58222908 -1.0206411 -389.50616 0 20200 -389.50616 -389.50616 -0.77501578 -1.4983346 -0.52955878 -0.29715395 -389.50616 0 20300 -389.50616 -389.50616 -0.026023065 0.086076807 -0.15133211 -0.01281389 -389.50616 0 20400 -389.50616 -389.50616 0.00034197945 -0.00016605745 0.0014019487 -0.00020995287 -389.50616 0 20500 -389.50616 -389.50616 0.00010596177 0.00099904835 -0.00018603623 -0.00049512679 -389.50616 0 20600 -389.50616 -389.50616 5.925343e-07 6.209696e-07 1.3215409e-06 -1.6490758e-07 -389.50616 0 20700 -389.50616 -389.50616 -8.3548137e-09 -5.1327584e-08 1.4395347e-08 1.1867797e-08 -389.50616 0 20778 -389.50616 -389.50616 1.4698841e-09 2.6832376e-09 5.734341e-10 1.1529807e-09 -389.50616 0 Loop time of 0.825332 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.506130996 -389.506158139 -389.506158139 Force two-norm initial, final = 0.0722238 5.67798e-12 Force max component initial, final = 0.0676435 3.23142e-12 Final line search alpha, max atom move = 1 3.23142e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72067 | 0.72067 | 0.72067 | 0.0 | 87.32 Neigh | 0.0078447 | 0.0078447 | 0.0078447 | 0.0 | 0.95 Comm | 0.023374 | 0.023374 | 0.023374 | 0.0 | 2.83 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.10 Other | | 0.07244 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 20778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20778 -389.49945 -389.49945 27.391538 15.752601 9.7908536 56.63116 -389.49945 0 20800 -389.49947 -389.49947 -0.59313429 1.3914286 -1.2885117 -1.8823198 -389.49947 0 20900 -389.49947 -389.49947 -0.45734127 -1.2842702 -0.18077929 0.09302564 -389.49947 0 21000 -389.49947 -389.49947 -0.029037749 0.044458 0.018433931 -0.15000518 -389.49947 0 21100 -389.49947 -389.49947 0.00066413564 -0.0012436482 0.00091011352 0.0023259416 -389.49947 0 21200 -389.49947 -389.49947 -3.1674033e-06 -1.5365847e-05 -1.9714779e-05 2.5578416e-05 -389.49947 0 21269 -389.49947 -389.49947 -1.7433866e-08 -3.7034118e-08 5.7148606e-09 -2.098234e-08 -389.49947 0 Loop time of 0.469327 on 1 procs for 491 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.49944565 -389.499473113 -389.499473113 Force two-norm initial, final = 0.0726531 9.01967e-10 Force max component initial, final = 0.0682011 2.45469e-10 Final line search alpha, max atom move = 0.5 1.22735e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40648 | 0.40648 | 0.40648 | 0.0 | 86.61 Neigh | 0.0081031 | 0.0081031 | 0.0081031 | 0.0 | 1.73 Comm | 0.013209 | 0.013209 | 0.013209 | 0.0 | 2.81 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.11 Other | | 0.04094 | | | 8.72 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 = 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 : 21269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21269 -389.49286 -389.49286 27.356727 15.594662 9.5087674 56.96675 -389.49286 0 21300 -389.49288 -389.49288 -1.20823 -6.1682246 2.2816893 0.26184532 -389.49288 0 21400 -389.49289 -389.49289 -0.054822598 -0.056345922 0.18952536 -0.29764723 -389.49289 0 21500 -389.49289 -389.49289 -1.1207362e-05 -2.9207578e-05 -0.00038618938 0.00038177487 -389.49289 0 21600 -389.49289 -389.49289 -1.6682274e-05 -1.5331692e-05 -6.1328992e-05 2.6613861e-05 -389.49289 0 21700 -389.49289 -389.49289 2.2581942e-09 -6.4982532e-08 -5.0070056e-08 1.2182717e-07 -389.49289 0 21800 -389.49289 -389.49289 1.2461468e-09 5.3471676e-09 2.0144538e-09 -3.623181e-09 -389.49289 0 21833 -389.49289 -389.49289 -3.4321695e-10 -2.9398627e-10 -6.1346833e-10 -1.2219625e-10 -389.49289 0 Loop time of 0.559768 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.492857484 -389.492885132 -389.492885132 Force two-norm initial, final = 0.0729183 1.58994e-12 Force max component initial, final = 0.0686081 7.38883e-13 Final line search alpha, max atom move = 1 7.38883e-13 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48565 | 0.48565 | 0.48565 | 0.0 | 86.76 Neigh | 0.0077262 | 0.0077262 | 0.0077262 | 0.0 | 1.38 Comm | 0.015951 | 0.015951 | 0.015951 | 0.0 | 2.85 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.10 Other | | 0.04979 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21833 -389.48638 -389.48638 27.25615 15.374435 9.2174274 57.176587 -389.48638 0 21900 -389.48641 -389.48641 -3.6003302 -3.092881 -5.7217579 -1.9863518 -389.48641 0 22000 -389.48641 -389.48641 -0.53136134 -0.80469326 -0.2431018 -0.54628896 -389.48641 0 22100 -389.48641 -389.48641 -0.38326087 -0.44968738 -0.30772678 -0.39236846 -389.48641 0 22200 -389.48641 -389.48641 -0.22383164 -0.17169377 -0.31035761 -0.18944354 -389.48641 0 22300 -389.48641 -389.48641 -0.00010086205 0.0040667388 0.033824326 -0.038193651 -389.48641 0 22400 -389.48641 -389.48641 0.0021004975 0.0018411383 0.0019437841 0.0025165702 -389.48641 0 22464 -389.48641 -389.48641 2.9591545e-05 2.9338968e-05 2.6719435e-05 3.2716231e-05 -389.48641 0 Loop time of 0.600185 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486381357 -389.486409056 -389.486409056 Force two-norm initial, final = 0.0730191 7.60595e-08 Force max component initial, final = 0.0688636 3.94026e-08 Final line search alpha, max atom move = 1 3.94026e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52149 | 0.52149 | 0.52149 | 0.0 | 86.89 Neigh | 0.0084145 | 0.0084145 | 0.0084145 | 0.0 | 1.40 Comm | 0.016942 | 0.016942 | 0.016942 | 0.0 | 2.82 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.10 Other | | 0.05259 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 22464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22464 -389.48003 -389.48003 27.11307 15.113823 8.9296717 57.295715 -389.48003 0 22500 -389.48006 -389.48006 -0.093183765 1.1108668 -0.30107599 -1.0893421 -389.48006 0 22600 -389.48006 -389.48006 -0.32851234 -0.069995098 -0.39037223 -0.52516968 -389.48006 0 22700 -389.48006 -389.48006 -0.33068505 -0.54042871 -0.26720575 -0.1844207 -389.48006 0 22800 -389.48006 -389.48006 -0.075568047 -0.016152923 -0.13732369 -0.07322753 -389.48006 0 22900 -389.48006 -389.48006 -0.0021813883 -0.012613078 0.013768753 -0.0076998395 -389.48006 0 23000 -389.48006 -389.48006 -3.1945383e-05 -0.00028264698 9.1842671e-05 9.4968164e-05 -389.48006 0 23100 -389.48006 -389.48006 -2.1548643e-06 -1.1832758e-05 8.2521475e-06 -2.8839822e-06 -389.48006 0 23200 -389.48006 -389.48006 -4.7899936e-07 -3.3436769e-07 -3.572282e-07 -7.454022e-07 -389.48006 0 23300 -389.48006 -389.48006 2.0594769e-09 -1.8668544e-09 2.8212948e-09 5.2239903e-09 -389.48006 0 23316 -389.48006 -389.48006 -2.7521321e-09 -3.4022872e-09 -1.2025537e-09 -3.6515555e-09 -389.48006 0 Loop time of 0.814948 on 1 procs for 852 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 = -389.48003122 -389.480058861 -389.480058861 Force two-norm initial, final = 0.073005 6.63885e-12 Force max component initial, final = 0.06901 4.39802e-12 Final line search alpha, max atom move = 1 4.39802e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71149 | 0.71149 | 0.71149 | 0.0 | 87.30 Neigh | 0.0070775 | 0.0070775 | 0.0070775 | 0.0 | 0.87 Comm | 0.023077 | 0.023077 | 0.023077 | 0.0 | 2.83 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.10 Other | | 0.0723 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23316 -389.47382 -389.47382 26.934452 14.82031 8.6500914 57.332954 -389.47382 0 23400 -389.47385 -389.47385 1.5863577 1.737388 1.1816629 1.8400222 -389.47385 0 23500 -389.47385 -389.47385 -0.67053015 -0.10464928 -0.48986433 -1.4170768 -389.47385 0 23600 -389.47385 -389.47385 -0.36912754 -0.26640403 -0.66642854 -0.17455004 -389.47385 0 23700 -389.47385 -389.47385 -0.0088410968 0.024743243 -0.024168233 -0.027098301 -389.47385 0 23800 -389.47385 -389.47385 0.0013109385 0.0013827592 0.0024451058 0.00010495042 -389.47385 0 23900 -389.47385 -389.47385 4.3174574e-05 3.877183e-05 4.6476884e-05 4.4275008e-05 -389.47385 0 24000 -389.47385 -389.47385 1.4189212e-08 -4.9177969e-08 1.0297866e-07 -1.1233055e-08 -389.47385 0 24037 -389.47385 -389.47385 -2.7387169e-09 -9.9151877e-09 5.2444136e-09 -3.5453766e-09 -389.47385 0 Loop time of 0.665286 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.473820262 -389.473847746 -389.473847746 Force two-norm initial, final = 0.0728894 2.47325e-11 Force max component initial, final = 0.0690577 1.19433e-11 Final line search alpha, max atom move = 1 1.19433e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57847 | 0.57847 | 0.57847 | 0.0 | 86.95 Neigh | 0.0088646 | 0.0088646 | 0.0088646 | 0.0 | 1.33 Comm | 0.01887 | 0.01887 | 0.01887 | 0.0 | 2.84 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.10 Other | | 0.05825 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 24037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24037 -389.46776 -389.46776 26.720945 14.494863 8.3790895 57.288883 -389.46776 0 24100 -389.46779 -389.46779 4.1479762 1.5473212 6.75517 4.1414375 -389.46779 0 24200 -389.46779 -389.46779 0.5340038 0.83808953 0.052672816 0.71124906 -389.46779 0 24300 -389.46779 -389.46779 0.68479366 0.31160474 0.99335135 0.74942489 -389.46779 0 24400 -389.46779 -389.46779 0.13339987 0.79452688 0.17918317 -0.57351043 -389.46779 0 24500 -389.46779 -389.46779 -0.034914626 -0.039700762 -0.033848869 -0.031194247 -389.46779 0 24600 -389.46779 -389.46779 -0.0011657207 -0.00059301423 -0.0012706245 -0.0016335233 -389.46779 0 24700 -389.46779 -389.46779 -2.1892771e-06 1.4016185e-06 2.1881858e-06 -1.0157636e-05 -389.46779 0 24800 -389.46779 -389.46779 -5.694321e-08 -2.6619092e-08 -5.5974088e-08 -8.8236449e-08 -389.46779 0 24840 -389.46779 -389.46779 -9.0563031e-10 9.4123736e-09 -4.5394224e-08 3.3264959e-08 -389.46779 0 Loop time of 0.777933 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.467760901 -389.467788132 -389.467788132 Force two-norm initial, final = 0.0726731 8.19459e-11 Force max component initial, final = 0.0690074 5.46836e-11 Final line search alpha, max atom move = 1 5.46836e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68062 | 0.68062 | 0.68062 | 0.0 | 87.49 Neigh | 0.0050802 | 0.0050802 | 0.0050802 | 0.0 | 0.65 Comm | 0.021729 | 0.021729 | 0.021729 | 0.0 | 2.79 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.10 Other | | 0.06954 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 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 : 24840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24840 -389.46186 -389.46186 26.474411 14.13793 8.1183108 57.166992 -389.46186 0 24900 -389.46189 -389.46189 0.18121709 0.19861069 -0.64009392 0.9851345 -389.46189 0 25000 -389.46189 -389.46189 0.23364723 0.011916081 0.3523555 0.33667011 -389.46189 0 25100 -389.46189 -389.46189 0.2905716 -0.021255309 0.18096075 0.71200935 -389.46189 0 25200 -389.46189 -389.46189 -0.036600908 -0.24052307 -0.72197707 0.85269742 -389.46189 0 25300 -389.46189 -389.46189 0.006177262 -0.0052403735 0.041454219 -0.017682059 -389.46189 0 25400 -389.46189 -389.46189 0.0060109049 0.0090777064 0.003199473 0.0057555352 -389.46189 0 25500 -389.46189 -389.46189 5.5281298e-05 4.536207e-05 5.2392917e-05 6.8088908e-05 -389.46189 0 25600 -389.46189 -389.46189 -2.1479652e-07 1.1052222e-05 -5.8011733e-06 -5.8954387e-06 -389.46189 0 25700 -389.46189 -389.46189 2.6561299e-08 2.7594776e-08 2.5245888e-08 2.6843234e-08 -389.46189 0 25736 -389.46189 -389.46189 8.6873995e-09 2.7670361e-08 1.1810763e-08 -1.3418925e-08 -389.46189 0 Loop time of 0.865598 on 1 procs for 896 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 = -389.461864766 -389.461891653 -389.461891653 Force two-norm initial, final = 0.072361 4.10151e-11 Force max component initial, final = 0.0688634 3.3333e-11 Final line search alpha, max atom move = 1 3.3333e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75815 | 0.75815 | 0.75815 | 0.0 | 87.59 Neigh | 0.0049727 | 0.0049727 | 0.0049727 | 0.0 | 0.57 Comm | 0.024395 | 0.024395 | 0.024395 | 0.0 | 2.82 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.10 Other | | 0.07699 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 25736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25736 -389.45614 -389.45614 26.194546 13.749412 7.8674402 56.966786 -389.45614 0 25800 -389.45617 -389.45617 0.55613487 0.58377567 1.0965402 -0.011911298 -389.45617 0 25900 -389.45617 -389.45617 0.02882954 0.066929848 -0.1745346 0.19409337 -389.45617 0 26000 -389.45617 -389.45617 2.1414077e-06 -0.00044506394 5.0413808e-05 0.00040107435 -389.45617 0 26100 -389.45617 -389.45617 -1.103727e-06 -8.0978962e-05 0.00011213817 -3.4470386e-05 -389.45617 0 26196 -389.45617 -389.45617 -6.6944793e-08 1.1714396e-07 -7.5159357e-08 -2.4281898e-07 -389.45617 0 Loop time of 0.433439 on 1 procs for 460 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456142695 -389.45616915 -389.45616915 Force two-norm initial, final = 0.0719523 3.45574e-10 Force max component initial, final = 0.0686251 2.92505e-10 Final line search alpha, max atom move = 1 2.92505e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37342 | 0.37342 | 0.37342 | 0.0 | 86.15 Neigh | 0.0092809 | 0.0092809 | 0.0092809 | 0.0 | 2.14 Comm | 0.012521 | 0.012521 | 0.012521 | 0.0 | 2.89 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.12 Other | | 0.03762 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 = 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 : 26196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26196 -389.4506 -389.4506 25.881813 13.330189 7.6262537 56.688997 -389.4506 0 26200 -389.45061 -389.45061 -5.8665197 -22.502649 -17.439235 22.342325 -389.45061 0 26300 -389.45063 -389.45063 0.029312695 0.015419836 0.016626629 0.055891621 -389.45063 0 26400 -389.45063 -389.45063 9.6604941e-05 8.8385839e-05 0.00030341684 -0.00010198786 -389.45063 0 26500 -389.45063 -389.45063 9.5148039e-05 0.00026496623 0.00011481868 -9.4340786e-05 -389.45063 0 26600 -389.45063 -389.45063 -1.1956442e-05 -1.1535366e-05 -1.1901247e-05 -1.2432714e-05 -389.45063 0 26700 -389.45063 -389.45063 9.5838766e-09 8.1845607e-09 8.6863578e-09 1.1880711e-08 -389.45063 0 26791 -389.45063 -389.45063 -6.9420638e-09 -9.9538081e-09 -4.9768486e-09 -5.8955346e-09 -389.45063 0 Loop time of 0.583645 on 1 procs for 595 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 = -389.450604732 -389.450630667 -389.450630667 Force two-norm initial, final = 0.0714483 1.56772e-11 Force max component initial, final = 0.0682933 1.19918e-11 Final line search alpha, max atom move = 1 1.19918e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51038 | 0.51038 | 0.51038 | 0.0 | 87.45 Neigh | 0.0049047 | 0.0049047 | 0.0049047 | 0.0 | 0.84 Comm | 0.016227 | 0.016227 | 0.016227 | 0.0 | 2.78 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.10 Other | | 0.05142 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 26791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26791 -389.44526 -389.44526 25.537138 12.880425 7.3957874 56.335202 -389.44526 0 26800 -389.44527 -389.44527 -0.47228145 7.6141478 10.080788 -19.11178 -389.44527 0 26900 -389.44529 -389.44529 0.023846164 0.033306472 0.024506125 0.013725895 -389.44529 0 27000 -389.44529 -389.44529 -0.00025596805 0.0023849571 -0.013514124 0.010361263 -389.44529 0 27100 -389.44529 -389.44529 -5.3634274e-06 -0.00027888199 -0.00025552647 0.00051831817 -389.44529 0 27200 -389.44529 -389.44529 -1.8975317e-05 -1.9243033e-05 -1.9054533e-05 -1.8628384e-05 -389.44529 0 27264 -389.44529 -389.44529 1.2405418e-08 1.9033198e-08 -3.0804663e-09 2.1263522e-08 -389.44529 0 Loop time of 0.47145 on 1 procs for 473 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 = -389.445260113 -389.445285446 -389.445285446 Force two-norm initial, final = 0.0708514 4.23458e-11 Force max component initial, final = 0.0678698 2.56165e-11 Final line search alpha, max atom move = 1 2.56165e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41122 | 0.41122 | 0.41122 | 0.0 | 87.22 Neigh | 0.0039465 | 0.0039465 | 0.0039465 | 0.0 | 0.84 Comm | 0.013201 | 0.013201 | 0.013201 | 0.0 | 2.80 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.11 Other | | 0.04245 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 27264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27264 -389.44012 -389.44012 25.161906 12.401989 7.1760415 55.907688 -389.44012 0 27300 -389.44014 -389.44014 -0.11030116 -0.3544646 -0.44195166 0.46551278 -389.44014 0 27400 -389.44014 -389.44014 -0.30467078 -0.25774901 -0.37606357 -0.28019977 -389.44014 0 27500 -389.44014 -389.44014 -5.141147e-05 2.0092662e-06 0.00039064569 -0.00054688937 -389.44014 0 27600 -389.44014 -389.44014 -0.00056558624 -0.00057256041 -0.0005327724 -0.00059142592 -389.44014 0 27700 -389.44014 -389.44014 -2.8012192e-08 -4.0442819e-08 -3.1338015e-08 -1.2255742e-08 -389.44014 0 27800 -389.44014 -389.44014 2.2396139e-08 2.0295651e-08 2.7992573e-08 1.8900194e-08 -389.44014 0 27853 -389.44014 -389.44014 -2.0008536e-09 -3.0441711e-09 -2.5040505e-09 -4.5433914e-10 -389.44014 0 Loop time of 0.544007 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440117271 -389.440141925 -389.440141925 Force two-norm initial, final = 0.0701651 4.90534e-12 Force max component initial, final = 0.0673575 3.66775e-12 Final line search alpha, max atom move = 1 3.66775e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47697 | 0.47697 | 0.47697 | 0.0 | 87.68 Neigh | 0.0038464 | 0.0038464 | 0.0038464 | 0.0 | 0.71 Comm | 0.015199 | 0.015199 | 0.015199 | 0.0 | 2.79 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.10 Other | | 0.04732 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 27853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27853 -389.43518 -389.43518 24.75443 11.89447 6.9656065 55.403213 -389.43518 0 27900 -389.4352 -389.4352 -4.5488241 -6.1637653 -4.2593143 -3.2233927 -389.4352 0 28000 -389.43521 -389.43521 -0.38062818 -0.013983059 -0.52631461 -0.60158686 -389.43521 0 28100 -389.43521 -389.43521 -0.14512242 -0.28217486 -0.03317885 -0.12001355 -389.43521 0 28200 -389.43521 -389.43521 -0.059809985 -0.049668199 -0.10362069 -0.026141066 -389.43521 0 28300 -389.43521 -389.43521 0.00056067294 0.0019389866 0.0010789497 -0.0013359175 -389.43521 0 28400 -389.43521 -389.43521 -0.00022445706 -0.0011791525 -0.00066266035 0.0011684417 -389.43521 0 28500 -389.43521 -389.43521 6.2928411e-06 4.3858251e-05 3.1218963e-06 -2.8101624e-05 -389.43521 0 28600 -389.43521 -389.43521 -9.8413594e-09 1.3121674e-06 -2.6833568e-06 1.3416654e-06 -389.43521 0 28700 -389.43521 -389.43521 -1.054252e-08 2.5986853e-08 -3.8142771e-08 -1.9471642e-08 -389.43521 0 28729 -389.43521 -389.43521 1.8975154e-08 6.9678377e-08 -1.1100703e-08 -1.6522118e-09 -389.43521 0 Loop time of 0.835845 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435183851 -389.435207753 -389.435207753 Force two-norm initial, final = 0.0693855 9.03046e-11 Force max component initial, final = 0.0667524 8.39548e-11 Final line search alpha, max atom move = 1 8.39548e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72985 | 0.72985 | 0.72985 | 0.0 | 87.32 Neigh | 0.007829 | 0.007829 | 0.007829 | 0.0 | 0.94 Comm | 0.023458 | 0.023458 | 0.023458 | 0.0 | 2.81 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.11 Other | | 0.0736 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 Dangerous builds = 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 : 28729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28729 -389.43047 -389.43047 24.318128 11.358818 6.7662512 54.829314 -389.43047 0 28800 -389.43049 -389.43049 -2.8448134 -1.470538 -2.9575029 -4.1063994 -389.43049 0 28900 -389.43049 -389.43049 -0.13049705 -0.26113001 0.054368565 -0.18472972 -389.43049 0 29000 -389.43049 -389.43049 -0.16146504 -0.29208918 0.070319581 -0.26262551 -389.43049 0 29100 -389.43049 -389.43049 0.00050507734 -0.015258348 0.0056089491 0.011164631 -389.43049 0 29127 -389.43049 -389.43049 -0.0050713626 -0.0052797596 -0.0043258961 -0.0056084321 -389.43049 0 Loop time of 0.410208 on 1 procs for 398 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 = -389.430466704 -389.430489796 -389.430489796 Force two-norm initial, final = 0.0685226 1.24016e-05 Force max component initial, final = 0.0660635 6.75739e-06 Final line search alpha, max atom move = 1 6.75739e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3529 | 0.3529 | 0.3529 | 0.0 | 86.03 Neigh | 0.0085459 | 0.0085459 | 0.0085459 | 0.0 | 2.08 Comm | 0.011803 | 0.011803 | 0.011803 | 0.0 | 2.88 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.10 Other | | 0.03646 | | | 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: 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 = 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 : 29127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29127 -389.42597 -389.42597 23.845008 10.791291 6.5698491 54.173883 -389.42597 0 29200 -389.42599 -389.42599 0.092864676 -0.13669607 -0.0076753284 0.42296542 -389.42599 0 29300 -389.42599 -389.42599 0.015350874 0.052051186 0.03095082 -0.036949382 -389.42599 0 29400 -389.42599 -389.42599 0.0097288834 -0.0038187047 0.047089507 -0.014084153 -389.42599 0 29500 -389.42599 -389.42599 -0.032167187 -0.033598885 -0.032348635 -0.03055404 -389.42599 0 29600 -389.42599 -389.42599 0.00043953889 0.0044116387 0.0028785403 -0.0059715624 -389.42599 0 29700 -389.42599 -389.42599 9.4951306e-05 5.6662956e-05 6.4655461e-05 0.0001635355 -389.42599 0 29757 -389.42599 -389.42599 -0.00032508564 -0.00034913573 -0.00036865237 -0.00025746883 -389.42599 0 Loop time of 0.604828 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425971936 -389.425994149 -389.425994149 Force two-norm initial, final = 0.0675603 6.91895e-07 Force max component initial, final = 0.0652764 4.44234e-07 Final line search alpha, max atom move = 1 4.44234e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5269 | 0.5269 | 0.5269 | 0.0 | 87.12 Neigh | 0.0068834 | 0.0068834 | 0.0068834 | 0.0 | 1.14 Comm | 0.016963 | 0.016963 | 0.016963 | 0.0 | 2.80 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.11 Other | | 0.05329 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 Dangerous builds = 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 : 29757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29757 -389.4217 -389.4217 23.355751 10.208136 6.3926016 53.466515 -389.4217 0 29800 -389.42172 -389.42172 0.76795126 0.035574095 0.9500684 1.3182113 -389.42172 0 29900 -389.42173 -389.42173 -0.010906994 -0.40458011 0.34282595 0.02903318 -389.42173 0 30000 -389.42173 -389.42173 -0.004456274 -0.0052946018 -0.0029106569 -0.0051635634 -389.42173 0 30100 -389.42173 -389.42173 -6.2146899e-06 1.5013019e-05 -1.9567265e-05 -1.4089824e-05 -389.42173 0 30200 -389.42173 -389.42173 1.3602954e-07 1.350348e-07 1.426586e-07 1.3039523e-07 -389.42173 0 30293 -389.42173 -389.42173 -1.2045899e-08 -1.311924e-08 -1.5533728e-08 -7.4847292e-09 -389.42173 0 Loop time of 0.50686 on 1 procs for 536 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 = -389.421704842 -389.421726146 -389.421726146 Force two-norm initial, final = 0.0665408 2.9649e-11 Force max component initial, final = 0.0644265 1.87192e-11 Final line search alpha, max atom move = 1 1.87192e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.437 | 0.437 | 0.437 | 0.0 | 86.22 Neigh | 0.010982 | 0.010982 | 0.010982 | 0.0 | 2.17 Comm | 0.014554 | 0.014554 | 0.014554 | 0.0 | 2.87 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.10 Other | | 0.0437 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 30293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30293 -389.41767 -389.41767 22.833238 9.595857 6.2196342 52.684221 -389.41767 0 30300 -389.41768 -389.41768 2.391438 3.1594349 2.7638844 1.2509946 -389.41768 0 30400 -389.41769 -389.41769 0.070484126 0.075512377 0.075854792 0.060085211 -389.41769 0 30500 -389.41769 -389.41769 -0.0050458005 0.036000949 -0.021279128 -0.029859222 -389.41769 0 30600 -389.41769 -389.41769 4.0279012e-05 4.5250542e-05 2.0916202e-05 5.4670291e-05 -389.41769 0 30648 -389.41769 -389.41769 -1.0040566e-07 -9.9081667e-08 -1.0860156e-07 -9.3533754e-08 -389.41769 0 Loop time of 0.339621 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417670035 -389.417690381 -389.417690381 Force two-norm initial, final = 0.0654319 1.35418e-08 Force max component initial, final = 0.0634863 2.846e-09 Final line search alpha, max atom move = 1 2.846e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29386 | 0.29386 | 0.29386 | 0.0 | 86.53 Neigh | 0.006155 | 0.006155 | 0.006155 | 0.0 | 1.81 Comm | 0.0096571 | 0.0096571 | 0.0096571 | 0.0 | 2.84 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.10 Other | | 0.02953 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 Dangerous builds = 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 : 30648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30648 -389.41387 -389.41387 22.286503 8.9602995 6.0594797 51.839731 -389.41387 0 30700 -389.41389 -389.41389 -3.0735055 -3.831124 -2.1381771 -3.2512153 -389.41389 0 30800 -389.41389 -389.41389 -1.1358828 -1.4218166 -1.2197499 -0.76608196 -389.41389 0 30900 -389.41389 -389.41389 -0.95916902 -1.0033466 -1.1402542 -0.73390623 -389.41389 0 31000 -389.41389 -389.41389 -1.021521 -2.2806798 4.552196 -5.3360791 -389.41389 0 31100 -389.41389 -389.41389 0.46370225 0.89561683 0.35937369 0.13611625 -389.41389 0 31200 -389.41389 -389.41389 0.026156118 0.050703414 0.0099649073 0.017800032 -389.41389 0 31300 -389.41389 -389.41389 0.026180671 -0.0047265918 0.019177834 0.06409077 -389.41389 0 31400 -389.41389 -389.41389 0.0034571788 0.0045248384 0.0022541558 0.0035925423 -389.41389 0 31500 -389.41389 -389.41389 1.2981069e-06 -1.2617712e-06 1.618821e-06 3.5372709e-06 -389.41389 0 31600 -389.41389 -389.41389 1.0722877e-07 1.1473519e-08 1.8917157e-07 1.2104122e-07 -389.41389 0 31633 -389.41389 -389.41389 -8.2598745e-09 -8.4606233e-09 -9.3347588e-09 -6.9842415e-09 -389.41389 0 Loop time of 0.967241 on 1 procs for 985 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 = -389.413871363 -389.413890718 -389.413890718 Force two-norm initial, final = 0.064252 2.19021e-11 Force max component initial, final = 0.0624709 1.12498e-11 Final line search alpha, max atom move = 1 1.12498e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84563 | 0.84563 | 0.84563 | 0.0 | 87.43 Neigh | 0.0067008 | 0.0067008 | 0.0067008 | 0.0 | 0.69 Comm | 0.027257 | 0.027257 | 0.027257 | 0.0 | 2.82 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.10 Other | | 0.08649 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 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 : 31633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31633 -389.41031 -389.41031 21.71516 8.3037069 5.9104077 50.931365 -389.41031 0 31700 -389.41033 -389.41033 -0.013347778 -2.7058208 3.3672857 -0.7015082 -389.41033 0 31800 -389.41033 -389.41033 -0.033651314 0.010712694 -0.034675052 -0.076991585 -389.41033 0 31900 -389.41033 -389.41033 -0.0039864182 -0.016645073 -0.022216632 0.026902451 -389.41033 0 32000 -389.41033 -389.41033 0.0079217165 0.0054778926 0.0072091504 0.011078107 -389.41033 0 32001 -389.41033 -389.41033 -6.8056998e-05 -0.00049178894 0.00015945017 0.00012816778 -389.41033 0 Loop time of 0.365889 on 1 procs for 368 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 = -389.41031197 -389.410330311 -389.410330311 Force two-norm initial, final = 0.0630001 3.01417e-06 Force max component initial, final = 0.0613785 7.92565e-07 Final line search alpha, max atom move = 1 7.92565e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31447 | 0.31447 | 0.31447 | 0.0 | 85.95 Neigh | 0.0085115 | 0.0085115 | 0.0085115 | 0.0 | 2.33 Comm | 0.010404 | 0.010404 | 0.010404 | 0.0 | 2.84 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.10 Other | | 0.03205 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 32001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32001 -389.40699 -389.40699 21.122153 7.6270014 5.7730926 49.966365 -389.40699 0 32100 -389.40701 -389.40701 1.5233402 0.8835004 2.3961626 1.2903574 -389.40701 0 32200 -389.40701 -389.40701 0.98567353 1.2288142 0.61123993 1.1169664 -389.40701 0 32300 -389.40701 -389.40701 0.28468527 0.16959965 0.82477407 -0.14031791 -389.40701 0 32400 -389.40701 -389.40701 -0.0085233238 0.054707148 -0.21842755 0.13815044 -389.40701 0 32500 -389.40701 -389.40701 0.00013965346 0.00044139598 0.00068976618 -0.00071220177 -389.40701 0 32600 -389.40701 -389.40701 -3.7598259e-06 -4.8257517e-06 -5.0570795e-06 -1.3966463e-06 -389.40701 0 32700 -389.40701 -389.40701 4.6667552e-08 6.9787256e-08 4.4164942e-08 2.6050459e-08 -389.40701 0 32800 -389.40701 -389.40701 -7.9153084e-08 -7.1329052e-08 -3.2473574e-09 -1.6288284e-07 -389.40701 0 32898 -389.40701 -389.40701 -6.435284e-10 2.7215056e-09 -2.0085447e-09 -2.6435461e-09 -389.40701 0 Loop time of 0.868446 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406994307 -389.40701162 -389.40701162 Force two-norm initial, final = 0.0616862 7.04057e-12 Force max component initial, final = 0.0602177 3.27998e-12 Final line search alpha, max atom move = 1 3.27998e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76098 | 0.76098 | 0.76098 | 0.0 | 87.63 Neigh | 0.0055399 | 0.0055399 | 0.0055399 | 0.0 | 0.64 Comm | 0.024068 | 0.024068 | 0.024068 | 0.0 | 2.77 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.10 Other | | 0.07686 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 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 : 32898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32898 -389.40392 -389.40392 20.507732 6.9337648 5.6450569 48.944374 -389.40392 0 32900 -389.40392 -389.40392 -2.3324214 -1.6411126 -2.2066395 -3.1495121 -389.40392 0 33000 -389.40394 -389.40394 -0.024832581 -0.054244021 -0.008129257 -0.012124466 -389.40394 0 33100 -389.40394 -389.40394 -0.002884132 -0.00022541905 0.001475451 -0.0099024279 -389.40394 0 33200 -389.40394 -389.40394 2.5996638e-05 3.4520011e-05 1.3995156e-05 2.9474748e-05 -389.40394 0 33300 -389.40394 -389.40394 1.0592508e-07 1.2827665e-07 3.2972846e-08 1.5652576e-07 -389.40394 0 33384 -389.40394 -389.40394 -5.0858172e-09 -5.053697e-09 -6.1746251e-09 -4.0291295e-09 -389.40394 0 Loop time of 0.462602 on 1 procs for 486 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 = -389.403920155 -389.403936438 -389.403936438 Force two-norm initial, final = 0.0603109 1.35179e-11 Force max component initial, final = 0.0589881 7.44213e-12 Final line search alpha, max atom move = 1 7.44213e-12 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40104 | 0.40104 | 0.40104 | 0.0 | 86.69 Neigh | 0.0076709 | 0.0076709 | 0.0076709 | 0.0 | 1.66 Comm | 0.013037 | 0.013037 | 0.013037 | 0.0 | 2.82 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.11 Other | | 0.04028 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 33384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33384 -389.40109 -389.40109 19.871953 6.2225252 5.5252023 47.868131 -389.40109 0 33400 -389.4011 -389.4011 -3.4245101 -9.3467309 7.2728772 -8.1996767 -389.4011 0 33500 -389.40111 -389.40111 -0.13810914 -0.14396894 -0.13290425 -0.13745424 -389.40111 0 33600 -389.40111 -389.40111 -0.00010277831 0.00022764605 -0.00024930184 -0.00028667914 -389.40111 0 33700 -389.40111 -389.40111 -0.0015062464 -0.0012477031 -0.001681583 -0.0015894532 -389.40111 0 33800 -389.40111 -389.40111 -5.9814603e-08 7.018157e-07 -3.8209869e-07 -4.9916081e-07 -389.40111 0 33900 -389.40111 -389.40111 5.5398493e-09 6.358212e-09 8.6728527e-09 1.5884833e-09 -389.40111 0 33919 -389.40111 -389.40111 1.683664e-10 -6.3590281e-09 1.9993139e-08 -1.3129012e-08 -389.40111 0 Loop time of 0.521062 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401090654 -389.40110591 -389.40110591 Force two-norm initial, final = 0.0588783 3.10559e-11 Force max component initial, final = 0.057693 2.4098e-11 Final line search alpha, max atom move = 1 2.4098e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45367 | 0.45367 | 0.45367 | 0.0 | 87.07 Neigh | 0.0067708 | 0.0067708 | 0.0067708 | 0.0 | 1.30 Comm | 0.014826 | 0.014826 | 0.014826 | 0.0 | 2.85 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.11 Other | | 0.04513 | | | 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: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 Dangerous builds = 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 : 33919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33919 -389.39851 -389.39851 19.216568 5.49562 5.4123183 46.741765 -389.39851 0 34000 -389.39852 -389.39852 -4.6454269 -4.7078229 -6.113926 -3.1145318 -389.39852 0 34100 -389.39852 -389.39852 0.086977342 0.30395875 0.047484027 -0.09051075 -389.39852 0 34200 -389.39852 -389.39852 0.003588433 0.0094068148 0.018034605 -0.01667612 -389.39852 0 34300 -389.39852 -389.39852 0.030089149 0.035456021 0.021116634 0.033694791 -389.39852 0 34400 -389.39852 -389.39852 -2.5621252e-06 5.9836129e-06 -9.5636958e-06 -4.1062927e-06 -389.39852 0 34500 -389.39852 -389.39852 -7.433668e-07 8.6801322e-07 -2.0281451e-06 -1.0699685e-06 -389.39852 0 34600 -389.39852 -389.39852 -1.4439269e-09 -6.1221869e-09 -8.3779223e-09 1.0168329e-08 -389.39852 0 34655 -389.39852 -389.39852 -3.8293104e-09 -1.135861e-08 1.7137178e-09 -1.8430384e-09 -389.39852 0 Loop time of 0.71279 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 = -389.398506319 -389.398520555 -389.398520555 Force two-norm initial, final = 0.0573946 1.56929e-11 Force max component initial, final = 0.0563373 1.36909e-11 Final line search alpha, max atom move = 1 1.36909e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62614 | 0.62614 | 0.62614 | 0.0 | 87.84 Neigh | 0.0035462 | 0.0035462 | 0.0035462 | 0.0 | 0.50 Comm | 0.019578 | 0.019578 | 0.019578 | 0.0 | 2.75 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.10 Other | | 0.06268 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34655 -389.39617 -389.39617 18.543305 4.7560586 5.3051781 45.568679 -389.39617 0 34700 -389.39618 -389.39618 4.5666666 2.9885018 6.9677516 3.7437465 -389.39618 0 34800 -389.39618 -389.39618 0.15155199 -0.15696242 0.40040076 0.21121762 -389.39618 0 34900 -389.39618 -389.39618 0.11136566 0.17419498 0.089720765 0.070181238 -389.39618 0 35000 -389.39618 -389.39618 0.015341766 0.04013574 0.035055446 -0.029165887 -389.39618 0 35100 -389.39618 -389.39618 2.7622917e-05 0.00016268617 -0.00027627758 0.00019646016 -389.39618 0 35173 -389.39618 -389.39618 -3.8908285e-05 -2.6966619e-05 -4.2068651e-05 -4.7689585e-05 -389.39618 0 Loop time of 0.524647 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396167055 -389.396180294 -389.396180294 Force two-norm initial, final = 0.0558655 8.81648e-08 Force max component initial, final = 0.0549251 5.74801e-08 Final line search alpha, max atom move = 1 5.74801e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45751 | 0.45751 | 0.45751 | 0.0 | 87.20 Neigh | 0.0056565 | 0.0056565 | 0.0056565 | 0.0 | 1.08 Comm | 0.014502 | 0.014502 | 0.014502 | 0.0 | 2.76 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.10 Other | | 0.04637 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35173 -389.39407 -389.39407 17.851874 4.0044789 5.2014552 44.349687 -389.39407 0 35200 -389.39408 -389.39408 -1.5929064 0.38455053 -5.0413013 -0.12196838 -389.39408 0 35300 -389.39408 -389.39408 -0.023585504 -0.32444206 0.14347188 0.11021367 -389.39408 0 35400 -389.39408 -389.39408 0.00011949379 0.0015000296 -0.00097033543 -0.00017121279 -389.39408 0 35500 -389.39408 -389.39408 1.6357586e-07 -4.7742753e-06 1.3555441e-05 -8.2904383e-06 -389.39408 0 35600 -389.39408 -389.39408 -1.6472686e-08 -2.9360182e-08 2.4681213e-08 -4.4739089e-08 -389.39408 0 35674 -389.39408 -389.39408 1.5282752e-08 1.0084938e-08 1.4107486e-08 2.1655832e-08 -389.39408 0 Loop time of 0.471912 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394072192 -389.39408446 -389.39408446 Force two-norm initial, final = 0.0542932 4.12208e-11 Force max component initial, final = 0.0534575 2.61025e-11 Final line search alpha, max atom move = 1 2.61025e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4114 | 0.4114 | 0.4114 | 0.0 | 87.18 Neigh | 0.0061996 | 0.0061996 | 0.0061996 | 0.0 | 1.31 Comm | 0.013179 | 0.013179 | 0.013179 | 0.0 | 2.79 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.10 Other | | 0.04059 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 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 : 35674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35674 -389.39222 -389.39222 17.1451 3.2424631 5.1006233 43.092213 -389.39222 0 35700 -389.39223 -389.39223 -0.56569335 0.1219165 -2.1951939 0.37619737 -389.39223 0 35800 -389.39223 -389.39223 -1.5688472 -1.6327409 -2.4508881 -0.62291248 -389.39223 0 35900 -389.39223 -389.39223 -0.50266652 -0.20114926 -0.95565074 -0.35119954 -389.39223 0 36000 -389.39223 -389.39223 -0.40600607 -0.40319753 -0.62421527 -0.1906054 -389.39223 0 36100 -389.39223 -389.39223 0.00025639573 0.0041978354 0.0067524246 -0.010181073 -389.39223 0 36200 -389.39223 -389.39223 -2.0630602e-05 -2.5263456e-05 -2.8753199e-05 -7.8751532e-06 -389.39223 0 36209 -389.39223 -389.39223 -0.00027893834 -0.00040512037 -0.00019671777 -0.0002349769 -389.39223 0 Loop time of 0.522353 on 1 procs for 535 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 = -389.392220497 -389.392231826 -389.392231826 Force two-norm initial, final = 0.0526883 6.15513e-07 Force max component initial, final = 0.0519433 4.88349e-07 Final line search alpha, max atom move = 1 4.88349e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4582 | 0.4582 | 0.4582 | 0.0 | 87.72 Neigh | 0.0032108 | 0.0032108 | 0.0032108 | 0.0 | 0.61 Comm | 0.014365 | 0.014365 | 0.014365 | 0.0 | 2.75 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.10 Other | | 0.04594 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36209 -389.39061 -389.39061 16.422161 2.4725966 5.0001847 41.793702 -389.39061 0 36300 -389.39062 -389.39062 -0.60480891 0.32590631 -1.1026037 -1.0377293 -389.39062 0 36400 -389.39062 -389.39062 -0.15261882 0.14622455 -0.17940462 -0.4246764 -389.39062 0 36500 -389.39062 -389.39062 -0.21469726 -0.35394849 0.015329155 -0.30547245 -389.39062 0 36600 -389.39062 -389.39062 0.0005062788 -0.016510341 0.016988642 0.0010405351 -389.39062 0 36700 -389.39062 -389.39062 -2.6235204e-06 0.0026592013 -0.0018668329 -0.00080023891 -389.39062 0 36800 -389.39062 -389.39062 8.3020241e-07 1.8023096e-05 -2.8847834e-06 -1.2647705e-05 -389.39062 0 36900 -389.39062 -389.39062 4.9722517e-08 8.4920478e-08 -2.2033453e-09 6.6450418e-08 -389.39062 0 36979 -389.39062 -389.39062 -4.0886451e-09 -5.3742587e-09 -1.4035492e-09 -5.4881273e-09 -389.39062 0 Loop time of 0.735437 on 1 procs for 770 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 = -389.390610196 -389.390620626 -389.390620626 Force two-norm initial, final = 0.0510491 1.04068e-11 Force max component initial, final = 0.0503795 6.61541e-12 Final line search alpha, max atom move = 1 6.61541e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64626 | 0.64626 | 0.64626 | 0.0 | 87.87 Neigh | 0.0035219 | 0.0035219 | 0.0035219 | 0.0 | 0.48 Comm | 0.020579 | 0.020579 | 0.020579 | 0.0 | 2.80 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.10 Other | | 0.06419 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36979 -389.38924 -389.38924 15.686424 1.6978218 4.9002991 40.461152 -389.38924 0 37000 -389.38925 -389.38925 0.77432133 1.1445061 0.082618136 1.0958398 -389.38925 0 37100 -389.38925 -389.38925 0.0012277404 0.0042484031 0.15256748 -0.15313266 -389.38925 0 37200 -389.38925 -389.38925 -0.0011671159 0.021242139 -0.066387717 0.04164423 -389.38925 0 37300 -389.38925 -389.38925 0.01075405 0.015009023 0.0088658951 0.0083872321 -389.38925 0 37400 -389.38925 -389.38925 -3.7041036e-07 -9.9289781e-06 1.3872719e-05 -5.0549721e-06 -389.38925 0 37500 -389.38925 -389.38925 -1.4352165e-07 -3.6226298e-07 4.7362319e-08 -1.156643e-07 -389.38925 0 37600 -389.38925 -389.38925 6.238351e-09 1.7266467e-09 7.9213912e-11 1.6909192e-08 -389.38925 0 37661 -389.38925 -389.38925 1.7104233e-09 -1.1094768e-10 2.9256588e-09 2.3165589e-09 -389.38925 0 Loop time of 0.677442 on 1 procs for 682 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 = -389.389238987 -389.389248563 -389.389248563 Force two-norm initial, final = 0.0493863 4.781e-12 Force max component initial, final = 0.0487746 3.52693e-12 Final line search alpha, max atom move = 1 3.52693e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59321 | 0.59321 | 0.59321 | 0.0 | 87.57 Neigh | 0.0039015 | 0.0039015 | 0.0039015 | 0.0 | 0.58 Comm | 0.018878 | 0.018878 | 0.018878 | 0.0 | 2.79 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.10 Other | | 0.06062 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 37661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37661 -389.3881 -389.3881 14.941797 0.91935584 4.8055417 39.100494 -389.3881 0 37700 -389.38811 -389.38811 0.90561612 0.51143079 2.1040359 0.10138163 -389.38811 0 37800 -389.38811 -389.38811 0.82524852 1.2067441 -0.28861989 1.5576213 -389.38811 0 37900 -389.38811 -389.38811 0.19932223 0.36476539 0.05302954 0.18017175 -389.38811 0 38000 -389.38811 -389.38811 0.22314903 0.46519839 -0.10347156 0.30772027 -389.38811 0 38100 -389.38811 -389.38811 -0.00051175645 0.030351482 -0.035083593 0.0031968407 -389.38811 0 38200 -389.38811 -389.38811 -0.00036969984 -0.00032193525 -0.00041190997 -0.00037525429 -389.38811 0 38300 -389.38811 -389.38811 1.5150547e-06 1.3290829e-06 1.2952468e-06 1.9208345e-06 -389.38811 0 38357 -389.38811 -389.38811 -1.341457e-07 -8.1030064e-08 -1.3469582e-07 -1.8671121e-07 -389.38811 0 Loop time of 0.682375 on 1 procs for 696 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 = -389.388104075 -389.388112847 -389.388112847 Force two-norm initial, final = 0.0477096 1.21718e-09 Force max component initial, final = 0.0471356 2.64238e-10 Final line search alpha, max atom move = 1 2.64238e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59602 | 0.59602 | 0.59602 | 0.0 | 87.34 Neigh | 0.0061879 | 0.0061879 | 0.0061879 | 0.0 | 0.91 Comm | 0.01902 | 0.01902 | 0.01902 | 0.0 | 2.79 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.11 Other | | 0.06024 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 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 : 38357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38357 -389.3872 -389.3872 14.189039 0.14108199 4.7149505 37.711085 -389.3872 0 38400 -389.38721 -389.38721 -0.42956186 -0.19824434 0.13542231 -1.2258636 -389.38721 0 38500 -389.38721 -389.38721 -0.48614142 -0.019375255 -0.4699785 -0.96907049 -389.38721 0 38600 -389.38721 -389.38721 -0.54461284 -0.76700563 -0.32689872 -0.53993416 -389.38721 0 38700 -389.38721 -389.38721 -0.29527066 -0.3038405 -0.50928353 -0.072687959 -389.38721 0 38800 -389.38721 -389.38721 -0.0011188125 -0.0014674372 0.0025727723 -0.0044617725 -389.38721 0 38900 -389.38721 -389.38721 -0.00015698384 0.0014547644 -0.00087269642 -0.0010530195 -389.38721 0 39000 -389.38721 -389.38721 1.8645334e-08 3.6172395e-06 -1.6546806e-06 -1.9066229e-06 -389.38721 0 39100 -389.38721 -389.38721 4.7843873e-07 1.4410034e-06 2.2818074e-06 -2.2874946e-06 -389.38721 0 39147 -389.38721 -389.38721 -4.5229316e-08 4.4842591e-08 -1.0542549e-08 -1.6998799e-07 -389.38721 0 Loop time of 0.745119 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387202179 -389.3872102 -389.3872102 Force two-norm initial, final = 0.0460202 2.14093e-10 Force max component initial, final = 0.0454618 2.0492e-10 Final line search alpha, max atom move = 1 2.0492e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65527 | 0.65527 | 0.65527 | 0.0 | 87.94 Neigh | 0.0033371 | 0.0033371 | 0.0033371 | 0.0 | 0.45 Comm | 0.020786 | 0.020786 | 0.020786 | 0.0 | 2.79 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.10 Other | | 0.06482 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39147 -389.38653 -389.38653 13.430357 -0.63661165 4.6285694 36.299114 -389.38653 0 39200 -389.38654 -389.38654 -0.53131732 -0.96206777 -1.4270049 0.79512073 -389.38654 0 39300 -389.38654 -389.38654 -0.0032397146 -0.0058165647 -0.0039581018 5.5522758e-05 -389.38654 0 39400 -389.38654 -389.38654 0.00011562294 -0.00096434929 0.00046034016 0.00085087796 -389.38654 0 39500 -389.38654 -389.38654 1.9894358e-07 -9.703679e-05 7.7035533e-05 2.0598088e-05 -389.38654 0 39600 -389.38654 -389.38654 -2.1045439e-07 -1.41502e-07 -2.2432911e-07 -2.6553206e-07 -389.38654 0 39677 -389.38654 -389.38654 -1.9746485e-09 5.7317564e-09 -3.4315996e-09 -8.2241022e-09 -389.38654 0 Loop time of 0.507519 on 1 procs for 530 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 = -389.386529554 -389.386536881 -389.386536881 Force two-norm initial, final = 0.0443281 1.32634e-11 Force max component initial, final = 0.0437606 9.91439e-12 Final line search alpha, max atom move = 1 9.91439e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44401 | 0.44401 | 0.44401 | 0.0 | 87.49 Neigh | 0.0043406 | 0.0043406 | 0.0043406 | 0.0 | 0.86 Comm | 0.014042 | 0.014042 | 0.014042 | 0.0 | 2.77 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.10 Other | | 0.0445 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 39677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39677 -389.38608 -389.38608 12.665693 -1.4094546 4.5426897 34.863844 -389.38608 0 39700 -389.38609 -389.38609 0.62538259 1.0441804 -0.42166365 1.253631 -389.38609 0 39800 -389.38609 -389.38609 0.11071884 0.071059286 0.24989105 0.011206184 -389.38609 0 39900 -389.38609 -389.38609 0.13717011 0.15670456 0.13984907 0.11495669 -389.38609 0 40000 -389.38609 -389.38609 0.078483231 -0.13381097 0.2500488 0.11921186 -389.38609 0 40100 -389.38609 -389.38609 -0.10259407 -0.065866635 -0.14366813 -0.098247461 -389.38609 0 40200 -389.38609 -389.38609 -0.013070881 -0.017739254 -0.0023099974 -0.019163391 -389.38609 0 40300 -389.38609 -389.38609 0.00079327589 0.00064704095 0.00068829848 0.0010444882 -389.38609 0 40400 -389.38609 -389.38609 0.00015888614 6.4209799e-05 0.00019205949 0.00022038913 -389.38609 0 40500 -389.38609 -389.38609 1.4362612e-10 -2.572992e-08 1.3809581e-08 1.2351218e-08 -389.38609 0 40502 -389.38609 -389.38609 -2.8208285e-08 -2.2729421e-08 -3.198242e-08 -2.9913015e-08 -389.38609 0 Loop time of 0.80856 on 1 procs for 825 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 = -389.386082001 -389.386088689 -389.386088689 Force two-norm initial, final = 0.042634 6.15807e-11 Force max component initial, final = 0.0420312 3.85587e-11 Final line search alpha, max atom move = 1 3.85587e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70961 | 0.70961 | 0.70961 | 0.0 | 87.76 Neigh | 0.0038638 | 0.0038638 | 0.0038638 | 0.0 | 0.48 Comm | 0.022394 | 0.022394 | 0.022394 | 0.0 | 2.77 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.11 Other | | 0.07166 | | | 8.86 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: 19518 ave 19518 max 19518 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 : 40502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40502 -389.38585 -389.38585 11.900243 -2.1769267 4.4603362 33.417319 -389.38585 0 40600 -389.38586 -389.38586 -0.061060289 -0.29794611 0.27480539 -0.16004014 -389.38586 0 40700 -389.38586 -389.38586 0.18586925 0.19411742 0.22194568 0.14154464 -389.38586 0 40800 -389.38586 -389.38586 -1.0983108e-07 0.039512533 0.025924948 -0.06543781 -389.38586 0 40900 -389.38586 -389.38586 -9.0528879e-05 -0.0027765899 -0.0016048642 0.0041098675 -389.38586 0 41000 -389.38586 -389.38586 -5.4323614e-06 -5.798753e-06 -6.2752216e-06 -4.2231095e-06 -389.38586 0 41100 -389.38586 -389.38586 -7.9852078e-09 -1.9008676e-08 -7.1434208e-08 6.6487261e-08 -389.38586 0 41200 -389.38586 -389.38586 -1.4243898e-09 3.2237448e-11 -2.5346181e-09 -1.7707888e-09 -389.38586 0 41203 -389.38586 -389.38586 2.0945995e-09 4.10513e-09 8.2192687e-10 1.3567415e-09 -389.38586 0 Loop time of 0.68355 on 1 procs for 701 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 = -389.385854869 -389.385860982 -389.385860982 Force two-norm initial, final = 0.0409555 9.00668e-12 Force max component initial, final = 0.0402882 4.94934e-12 Final line search alpha, max atom move = 1 4.94934e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59698 | 0.59698 | 0.59698 | 0.0 | 87.33 Neigh | 0.006691 | 0.006691 | 0.006691 | 0.0 | 0.98 Comm | 0.018975 | 0.018975 | 0.018975 | 0.0 | 2.78 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.10 Other | | 0.06009 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41203 -389.38584 -389.38584 11.132144 -2.936079 4.3768369 31.955674 -389.38584 0 41300 -389.38585 -389.38585 -0.30689507 -0.60522751 -0.025884064 -0.28957365 -389.38585 0 41400 -389.38585 -389.38585 -0.0057653442 -0.0064538194 -0.0053048363 -0.0055373769 -389.38585 0 41500 -389.38585 -389.38585 -0.0014691951 -0.001494952 -0.0014877807 -0.0014248526 -389.38585 0 41562 -389.38585 -389.38585 -6.3277181e-05 0.00021488315 -4.964106e-05 -0.00035507363 -389.38585 0 Loop time of 0.338401 on 1 procs for 359 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 = -389.385843077 -389.385848674 -389.385848674 Force two-norm initial, final = 0.0392898 7.07909e-07 Force max component initial, final = 0.0385268 4.28079e-07 Final line search alpha, max atom move = 1 4.28079e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29501 | 0.29501 | 0.29501 | 0.0 | 87.18 Neigh | 0.0043466 | 0.0043466 | 0.0043466 | 0.0 | 1.28 Comm | 0.0094264 | 0.0094264 | 0.0094264 | 0.0 | 2.79 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.10 Other | | 0.02922 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 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 : 41562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41562 -389.38604 -389.38604 10.3643 -3.6847253 4.2925415 30.485085 -389.38604 0 41600 -389.38605 -389.38605 -0.74255845 -0.24645652 -0.53344816 -1.4477707 -389.38605 0 41700 -389.38605 -389.38605 -0.0060470435 -0.30992652 0.19617607 0.095609318 -389.38605 0 41800 -389.38605 -389.38605 0.026191514 0.038971544 0.018900068 0.02070293 -389.38605 0 41900 -389.38605 -389.38605 -0.00054196744 0.00070425742 0.00078301371 -0.0031131734 -389.38605 0 42000 -389.38605 -389.38605 -2.5262387e-06 -2.5240328e-06 -2.5377509e-06 -2.5169323e-06 -389.38605 0 42100 -389.38605 -389.38605 -4.0437111e-09 -1.9602417e-08 1.4590311e-09 6.0122524e-09 -389.38605 0 42200 -389.38605 -389.38605 1.9394492e-08 3.4847568e-08 1.385522e-08 9.4806869e-09 -389.38605 0 42246 -389.38605 -389.38605 5.7257562e-09 -1.6840997e-09 1.3131586e-08 5.7297822e-09 -389.38605 0 Loop time of 0.658761 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 = -389.386041107 -389.386046247 -389.386046247 Force two-norm initial, final = 0.0376473 1.80327e-11 Force max component initial, final = 0.0367544 1.58325e-11 Final line search alpha, max atom move = 1 1.58325e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57741 | 0.57741 | 0.57741 | 0.0 | 87.65 Neigh | 0.004324 | 0.004324 | 0.004324 | 0.0 | 0.66 Comm | 0.018268 | 0.018268 | 0.018268 | 0.0 | 2.77 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.11 Other | | 0.05793 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 42246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42246 -389.38644 -389.38644 9.5954999 -4.4218268 4.2043926 29.003934 -389.38644 0 42300 -389.38645 -389.38645 -0.05098936 0.10509796 0.19419337 -0.45225941 -389.38645 0 42400 -389.38645 -389.38645 0.00081998721 -0.0040791069 0.0026180709 0.0039209977 -389.38645 0 42500 -389.38645 -389.38645 1.1701464e-05 -0.0002222586 0.00013776714 0.00011959585 -389.38645 0 42600 -389.38645 -389.38645 -1.086929e-08 -1.3839414e-06 9.3808575e-07 4.1324775e-07 -389.38645 0 42609 -389.38645 -389.38645 2.8180036e-07 2.6285941e-06 6.79805e-06 -8.581243e-06 -389.38645 0 Loop time of 0.360062 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386443008 -389.386447747 -389.386447747 Force two-norm initial, final = 0.0360286 1.37935e-08 Force max component initial, final = 0.0349693 1.0346e-08 Final line search alpha, max atom move = 1 1.0346e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31431 | 0.31431 | 0.31431 | 0.0 | 87.29 Neigh | 0.0038874 | 0.0038874 | 0.0038874 | 0.0 | 1.08 Comm | 0.010051 | 0.010051 | 0.010051 | 0.0 | 2.79 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.10 Other | | 0.03137 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 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 : 42609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42609 -389.38704 -389.38704 8.8313175 -5.145064 4.1155411 27.523475 -389.38704 0 42700 -389.38705 -389.38705 0.023275848 0.061281001 -0.12638261 0.13492916 -389.38705 0 42800 -389.38705 -389.38705 0.074948668 -0.0076301632 0.0028716928 0.22960447 -389.38705 0 42900 -389.38705 -389.38705 0.008329624 0.022954804 0.013246486 -0.011212418 -389.38705 0 43000 -389.38705 -389.38705 -0.017045112 -0.017381867 -0.016929267 -0.016824202 -389.38705 0 43100 -389.38705 -389.38705 2.8797198e-05 4.4377339e-05 -6.7363423e-06 4.8750596e-05 -389.38705 0 43200 -389.38705 -389.38705 -1.2120197e-08 3.6987575e-07 -1.7790795e-07 -2.2832839e-07 -389.38705 0 43258 -389.38705 -389.38705 2.7866224e-08 2.630052e-08 1.8898487e-08 3.8399664e-08 -389.38705 0 Loop time of 0.625245 on 1 procs for 649 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 = -389.387042398 -389.387046792 -389.387046792 Force two-norm initial, final = 0.0344506 7.07392e-11 Force max component initial, final = 0.0331848 4.62973e-11 Final line search alpha, max atom move = 1 4.62973e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54877 | 0.54877 | 0.54877 | 0.0 | 87.77 Neigh | 0.0034578 | 0.0034578 | 0.0034578 | 0.0 | 0.55 Comm | 0.01723 | 0.01723 | 0.01723 | 0.0 | 2.76 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.10 Other | | 0.05502 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43258 -389.38783 -389.38783 8.0706579 -5.8511206 4.0220827 26.041012 -389.38783 0 43300 -389.38784 -389.38784 -1.7490903 0.080953654 -2.0842844 -3.2439401 -389.38784 0 43400 -389.38784 -389.38784 -0.10056618 -0.02841626 -0.12202659 -0.15125568 -389.38784 0 43500 -389.38784 -389.38784 -0.1248857 -0.3080583 0.081324624 -0.14792344 -389.38784 0 43600 -389.38784 -389.38784 -0.02068798 0.022622217 -0.085002028 0.00031587025 -389.38784 0 43651 -389.38784 -389.38784 0.0048131512 0.0045401736 0.0052682157 0.0046310645 -389.38784 0 Loop time of 0.386223 on 1 procs for 393 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 = -389.38783247 -389.387836573 -389.387836573 Force two-norm initial, final = 0.0329127 1.121e-05 Force max component initial, final = 0.0313979 6.35204e-06 Final line search alpha, max atom move = 1 6.35204e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3372 | 0.3372 | 0.3372 | 0.0 | 87.31 Neigh | 0.0040221 | 0.0040221 | 0.0040221 | 0.0 | 1.04 Comm | 0.010695 | 0.010695 | 0.010695 | 0.0 | 2.77 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.11 Other | | 0.03382 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 43651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43651 -389.38881 -389.38881 7.3255691 -6.5349802 3.9355571 24.57613 -389.38881 0 43700 -389.38881 -389.38881 0.19862489 -0.37229289 -0.036120004 1.0042876 -389.38881 0 43800 -389.38881 -389.38881 0.42294992 0.47357605 0.39089239 0.40438131 -389.38881 0 43900 -389.38881 -389.38881 0.091744697 0.072662564 0.053553328 0.1490182 -389.38881 0 44000 -389.38881 -389.38881 0.025190068 -0.00018879004 0.012269774 0.063489221 -389.38881 0 44100 -389.38881 -389.38881 -0.0026125852 0.00046289356 -0.007917697 -0.00038295205 -389.38881 0 44200 -389.38881 -389.38881 1.7392303e-05 -4.5975957e-06 9.3249107e-06 4.7449593e-05 -389.38881 0 44300 -389.38881 -389.38881 6.4187465e-08 5.2056843e-08 3.8721914e-07 -2.4671359e-07 -389.38881 0 44337 -389.38881 -389.38881 -4.6445249e-08 -4.7505981e-08 -5.4159815e-08 -3.7669949e-08 -389.38881 0 Loop time of 0.642777 on 1 procs for 686 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 = -389.388805995 -389.38880986 -389.38880986 Force two-norm initial, final = 0.0314415 1.05871e-10 Force max component initial, final = 0.0296321 6.53028e-11 Final line search alpha, max atom move = 1 6.53028e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56647 | 0.56647 | 0.56647 | 0.0 | 88.13 Neigh | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.24 Comm | 0.017612 | 0.017612 | 0.017612 | 0.0 | 2.74 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.10 Other | | 0.05636 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 44337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44337 -389.38996 -389.38996 6.5780845 -7.2077556 3.8354744 23.106535 -389.38996 0 44400 -389.38996 -389.38996 -1.1020674 -1.1816037 -1.3863415 -0.73825708 -389.38996 0 44500 -389.38996 -389.38996 -0.059445053 0.063168023 -0.095336795 -0.14616639 -389.38996 0 44600 -389.38996 -389.38996 -0.10885241 -0.13059084 -0.063350506 -0.13261588 -389.38996 0 44700 -389.38996 -389.38996 -0.0082609906 -0.0008955227 -0.02316407 -0.00072337871 -389.38996 0 44800 -389.38996 -389.38996 -0.00029620984 -0.0075940912 -0.00174352 0.0084489817 -389.38996 0 44900 -389.38996 -389.38996 -2.6476882e-07 -2.1051766e-06 -1.0986802e-06 2.4095504e-06 -389.38996 0 45000 -389.38996 -389.38996 9.4061003e-07 1.2915994e-06 2.6744556e-07 1.2627852e-06 -389.38996 0 45100 -389.38996 -389.38996 2.9145177e-09 2.9439322e-09 3.285105e-09 2.514516e-09 -389.38996 0 45131 -389.38996 -389.38996 3.0666564e-09 -8.471825e-11 6.2723948e-09 3.0122927e-09 -389.38996 0 Loop time of 0.763082 on 1 procs for 794 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 = -389.38995533 -389.389959001 -389.389959001 Force two-norm initial, final = 0.0300154 9.15339e-12 Force max component initial, final = 0.0278605 7.56296e-12 Final line search alpha, max atom move = 1 7.56296e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67167 | 0.67167 | 0.67167 | 0.0 | 88.02 Neigh | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.20 Comm | 0.021106 | 0.021106 | 0.021106 | 0.0 | 2.77 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.10 Other | | 0.06782 | | | 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: 19518 ave 19518 max 19518 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 : 45131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45131 -389.39127 -389.39127 5.8504784 -7.852859 3.7413226 21.662972 -389.39127 0 45200 -389.39128 -389.39128 0.025762753 0.16800571 -0.36315054 0.27243309 -389.39128 0 45300 -389.39128 -389.39128 0.03570765 -0.065398807 -0.07135608 0.24387784 -389.39128 0 45400 -389.39128 -389.39128 -0.10122745 -0.082596011 -0.12724589 -0.093840451 -389.39128 0 45500 -389.39128 -389.39128 -0.00032174102 0.045777716 -0.064695166 0.017952227 -389.39128 0 45600 -389.39128 -389.39128 0.00044936752 0.00089167672 -5.7470543e-05 0.00051389637 -389.39128 0 45700 -389.39128 -389.39128 3.9071816e-07 4.3209574e-07 3.4860013e-07 3.9145862e-07 -389.39128 0 45800 -389.39128 -389.39128 -1.0440916e-09 -8.5274478e-09 3.8663632e-09 1.5288098e-09 -389.39128 0 45886 -389.39128 -389.39128 4.8130761e-09 9.2668687e-09 -1.8695111e-09 7.0418708e-09 -389.39128 0 Loop time of 0.689059 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3912724 -389.39127592 -389.39127592 Force two-norm initial, final = 0.0286711 1.52802e-11 Force max component initial, final = 0.0261202 1.11739e-11 Final line search alpha, max atom move = 1 1.11739e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60793 | 0.60793 | 0.60793 | 0.0 | 88.23 Neigh | 0.0015299 | 0.0015299 | 0.0015299 | 0.0 | 0.22 Comm | 0.01897 | 0.01897 | 0.01897 | 0.0 | 2.75 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.10 Other | | 0.05981 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 45886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45886 -389.39275 -389.39275 5.1331933 -8.4763394 3.6439902 20.231929 -389.39275 0 45900 -389.39275 -389.39275 0.0499736 4.3862407 -2.7045015 -1.5318185 -389.39275 0 46000 -389.39275 -389.39275 0.022835779 0.045615938 0.010163044 0.012728354 -389.39275 0 46100 -389.39275 -389.39275 0.00070089791 0.0055176855 -0.0035296441 0.00011465231 -389.39275 0 46200 -389.39275 -389.39275 0.013102161 0.010086768 0.01738078 0.011838934 -389.39275 0 46300 -389.39275 -389.39275 -3.1757442e-06 -1.0213011e-05 5.0871351e-05 -5.0185573e-05 -389.39275 0 46400 -389.39275 -389.39275 -3.6656761e-08 -2.3903219e-08 -1.6723178e-07 8.1164718e-08 -389.39275 0 46429 -389.39275 -389.39275 3.8623584e-09 4.4997259e-09 6.2790499e-09 8.0829948e-10 -389.39275 0 Loop time of 0.526193 on 1 procs for 543 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 = -389.392748707 -389.392752113 -389.392752113 Force two-norm initial, final = 0.0273977 1.09504e-11 Force max component initial, final = 0.0243949 7.5711e-12 Final line search alpha, max atom move = 1 7.5711e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46279 | 0.46279 | 0.46279 | 0.0 | 87.95 Neigh | 0.0015819 | 0.0015819 | 0.0015819 | 0.0 | 0.30 Comm | 0.014448 | 0.014448 | 0.014448 | 0.0 | 2.75 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.11 Other | | 0.04668 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 46429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46429 -389.39438 -389.39438 4.4301145 -9.074273 3.544419 18.820197 -389.39438 0 46500 -389.39438 -389.39438 -1.3982687 -2.5562815 -0.49457269 -1.1439521 -389.39438 0 46600 -389.39438 -389.39438 -0.0374076 -0.061348923 -0.0623314 0.011457525 -389.39438 0 46700 -389.39438 -389.39438 -0.006170892 0.0032433432 -0.0072892055 -0.014466814 -389.39438 0 46800 -389.39438 -389.39438 2.8925668e-05 -1.1499029e-07 8.8206278e-05 -1.314283e-06 -389.39438 0 46900 -389.39438 -389.39438 1.84221e-07 -1.1912571e-06 2.2192065e-07 1.5219994e-06 -389.39438 0 47000 -389.39438 -389.39438 9.0213224e-10 3.8025982e-10 4.0563498e-09 -1.7302129e-09 -389.39438 0 47033 -389.39438 -389.39438 2.0222526e-09 2.4468696e-09 1.9629174e-09 1.6569708e-09 -389.39438 0 Loop time of 0.574918 on 1 procs for 604 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 = -389.394375319 -389.394378645 -389.394378645 Force two-norm initial, final = 0.0262047 5.03247e-12 Force max component initial, final = 0.0226929 2.95045e-12 Final line search alpha, max atom move = 1 2.95045e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50667 | 0.50667 | 0.50667 | 0.0 | 88.13 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.14 Comm | 0.015968 | 0.015968 | 0.015968 | 0.0 | 2.78 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.10 Other | | 0.05078 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47033 -389.39614 -389.39614 3.7428768 -9.6464786 3.4426006 17.432508 -389.39614 0 47100 -389.39615 -389.39615 0.10239278 0.11113704 0.05190342 0.14413789 -389.39615 0 47200 -389.39615 -389.39615 -0.0011809281 -0.00087614516 -0.0012520525 -0.0014145867 -389.39615 0 47300 -389.39615 -389.39615 -8.2595194e-06 7.3951407e-06 -1.2375048e-05 -1.9798651e-05 -389.39615 0 47381 -389.39615 -389.39615 -1.6987916e-06 -1.837308e-06 -1.8251433e-06 -1.4339234e-06 -389.39615 0 Loop time of 0.334956 on 1 procs for 348 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 = -389.396142874 -389.396146147 -389.396146147 Force two-norm initial, final = 0.0250999 4.41686e-09 Force max component initial, final = 0.0210198 2.21545e-09 Final line search alpha, max atom move = 1 2.21545e-09 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2941 | 0.2941 | 0.2941 | 0.0 | 87.80 Neigh | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.23 Comm | 0.0094388 | 0.0094388 | 0.0094388 | 0.0 | 2.82 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.11 Other | | 0.0302 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47381 -389.39804 -389.39804 3.0714892 -10.19112 3.3382068 16.067381 -389.39804 0 47400 -389.39804 -389.39804 -0.30526659 -0.39031418 -0.28270737 -0.24277821 -389.39804 0 47500 -389.39804 -389.39804 -0.048848974 -0.060894137 -0.061726841 -0.023925946 -389.39804 0 47600 -389.39804 -389.39804 -0.049628125 -0.036228657 -0.071420184 -0.041235536 -389.39804 0 47700 -389.39804 -389.39804 -0.02972546 -0.025846087 -0.044505737 -0.018824557 -389.39804 0 47774 -389.39804 -389.39804 0.013290407 0.013549443 0.013359397 0.01296238 -389.39804 0 Loop time of 0.39051 on 1 procs for 393 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 = -389.39804157 -389.39804481 -389.39804481 Force two-norm initial, final = 0.0240834 2.80402e-05 Force max component initial, final = 0.0193738 1.63382e-05 Final line search alpha, max atom move = 1 1.63382e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34176 | 0.34176 | 0.34176 | 0.0 | 87.52 Neigh | 0.001868 | 0.001868 | 0.001868 | 0.0 | 0.48 Comm | 0.0109 | 0.0109 | 0.0109 | 0.0 | 2.79 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.10 Other | | 0.03549 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47774 -389.40006 -389.40006 2.4302903 -10.695304 3.2439446 14.742231 -389.40006 0 47800 -389.40006 -389.40006 0.26850888 0.88613289 -0.41306535 0.33245911 -389.40006 0 47900 -389.40006 -389.40006 0.036752517 -0.016522187 0.094782276 0.031997461 -389.40006 0 48000 -389.40006 -389.40006 0.013267233 -0.017759661 0.046549969 0.011011391 -389.40006 0 48100 -389.40006 -389.40006 0.0025708986 -0.0028712889 0.0085217565 0.0020622283 -389.40006 0 48200 -389.40006 -389.40006 -2.2212985e-06 -2.7781371e-06 -9.3753188e-06 5.4895606e-06 -389.40006 0 48257 -389.40006 -389.40006 8.7702772e-09 -2.3914408e-07 2.3781755e-07 2.7637364e-08 -389.40006 0 Loop time of 0.470935 on 1 procs for 483 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 = -389.40006116 -389.400064386 -389.400064386 Force two-norm initial, final = 0.0231673 4.24956e-10 Force max component initial, final = 0.0177761 2.88365e-10 Final line search alpha, max atom move = 1 2.88365e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41187 | 0.41187 | 0.41187 | 0.0 | 87.46 Neigh | 0.0024371 | 0.0024371 | 0.0024371 | 0.0 | 0.52 Comm | 0.01317 | 0.01317 | 0.01317 | 0.0 | 2.80 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.10 Other | | 0.04292 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48257 -389.40219 -389.40219 1.7887143 -11.187528 3.1298519 13.423819 -389.40219 0 48300 -389.40219 -389.40219 -0.002199543 -0.050911037 0.061543808 -0.0172314 -389.40219 0 48400 -389.40219 -389.40219 -0.010009609 0.012427734 -0.079134531 0.036677971 -389.40219 0 48500 -389.40219 -389.40219 0.060656347 0.040909744 0.11309507 0.027964224 -389.40219 0 48600 -389.40219 -389.40219 -0.036534594 -0.033178557 -0.051133266 -0.02529196 -389.40219 0 48689 -389.40219 -389.40219 0.00056752819 0.00046199484 0.00053852931 0.00070206042 -389.40219 0 Loop time of 0.388581 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402190943 -389.402194165 -389.402194165 Force two-norm initial, final = 0.0223343 1.21892e-06 Force max component initial, final = 0.0161864 8.46529e-07 Final line search alpha, max atom move = 1 8.46529e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34144 | 0.34144 | 0.34144 | 0.0 | 87.87 Neigh | 0.0018041 | 0.0018041 | 0.0018041 | 0.0 | 0.46 Comm | 0.01084 | 0.01084 | 0.01084 | 0.0 | 2.79 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.10 Other | | 0.03403 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48689 -389.40442 -389.40442 1.1979416 -11.612445 3.0491673 12.157102 -389.40442 0 48700 -389.40442 -389.40442 0.026298446 -0.11960111 0.22040613 -0.021909685 -389.40442 0 48800 -389.40442 -389.40442 -0.045884837 -0.038949642 -0.044942033 -0.053762837 -389.40442 0 48900 -389.40442 -389.40442 -0.00011474553 -0.00014258809 -4.2069087e-05 -0.0001595794 -389.40442 0 48918 -389.40442 -389.40442 -3.8520424e-05 3.4649282e-05 2.4095437e-05 -0.00017430599 -389.40442 0 Loop time of 0.222424 on 1 procs for 229 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 = -389.404419686 -389.40442291 -389.40442291 Force two-norm initial, final = 0.021594 3.12172e-07 Force max component initial, final = 0.014659 2.10175e-07 Final line search alpha, max atom move = 1 2.10175e-07 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19464 | 0.19464 | 0.19464 | 0.0 | 87.51 Neigh | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.70 Comm | 0.006237 | 0.006237 | 0.006237 | 0.0 | 2.80 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.10 Other | | 0.0197 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48918 -389.40674 -389.40674 0.64258358 -11.985401 2.987023 10.926129 -389.40674 0 49000 -389.40674 -389.40674 -0.019573565 -0.020344716 -0.013946865 -0.024429115 -389.40674 0 49100 -389.40674 -389.40674 0.003247923 0.0034522859 0.0030142588 0.0032772242 -389.40674 0 49200 -389.40674 -389.40674 1.7063972e-07 4.0916818e-07 1.5739276e-07 -5.4641783e-08 -389.40674 0 49300 -389.40674 -389.40674 -4.2091691e-08 -4.5540686e-08 -3.5911762e-08 -4.4822624e-08 -389.40674 0 49396 -389.40674 -389.40674 4.3062583e-09 1.1375685e-08 5.2793174e-09 -3.7362276e-09 -389.40674 0 Loop time of 0.463725 on 1 procs for 478 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 = -389.406735598 -389.406738825 -389.406738825 Force two-norm initial, final = 0.0209331 2.21892e-11 Force max component initial, final = 0.014452 1.37171e-11 Final line search alpha, max atom move = 1 1.37171e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40697 | 0.40697 | 0.40697 | 0.0 | 87.76 Neigh | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.26 Comm | 0.013067 | 0.013067 | 0.013067 | 0.0 | 2.82 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.10 Other | | 0.04195 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 49396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49396 -389.40913 -389.40913 0.12737989 -12.306234 2.9460355 9.7423382 -389.40913 0 49400 -389.40913 -389.40913 -0.31465393 0.27526817 -2.3918597 1.1726297 -389.40913 0 49500 -389.40913 -389.40913 0.026077873 0.030209813 0.029664104 0.018359703 -389.40913 0 49600 -389.40913 -389.40913 0.00046680289 0.00036713991 0.00036057986 0.00067268891 -389.40913 0 49700 -389.40913 -389.40913 2.1135818e-05 -8.8155976e-05 -8.2432189e-05 0.00023399562 -389.40913 0 49800 -389.40913 -389.40913 -1.1136122e-08 -6.1457704e-07 6.0636503e-07 -2.5196348e-08 -389.40913 0 49887 -389.40913 -389.40913 7.0869141e-09 7.78685e-09 5.706716e-09 7.7671762e-09 -389.40913 0 Loop time of 0.48271 on 1 procs for 491 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 = -389.409126336 -389.40912956 -389.40912956 Force two-norm initial, final = 0.0203529 1.84488e-11 Force max component initial, final = 0.0148389 9.38961e-12 Final line search alpha, max atom move = 1 9.38961e-12 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42442 | 0.42442 | 0.42442 | 0.0 | 87.93 Neigh | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.27 Comm | 0.013389 | 0.013389 | 0.013389 | 0.0 | 2.77 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.10 Other | | 0.04298 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 49887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49887 -389.41158 -389.41158 -0.35222661 -12.577506 2.924139 8.5966869 -389.41158 0 49900 -389.41158 -389.41158 -0.14735175 0.75588311 -0.36466224 -0.83327612 -389.41158 0 50000 -389.41158 -389.41158 0.35712178 0.73618119 0.086079301 0.24910484 -389.41158 0 50100 -389.41158 -389.41158 0.019883861 0.028560992 0.046293535 -0.015202945 -389.41158 0 50200 -389.41158 -389.41158 -0.0096336227 0.0075991094 -0.022433159 -0.014066818 -389.41158 0 50300 -389.41158 -389.41158 1.9884474e-06 -8.2338831e-06 -4.8011505e-05 6.221073e-05 -389.41158 0 50400 -389.41158 -389.41158 3.5059128e-07 7.6212305e-08 7.9190003e-07 1.836615e-07 -389.41158 0 50498 -389.41158 -389.41158 2.4725473e-09 4.8407958e-09 1.3537778e-09 1.2230684e-09 -389.41158 0 Loop time of 0.631929 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41157901 -389.411582224 -389.411582224 Force two-norm initial, final = 0.0198405 1.0264e-11 Force max component initial, final = 0.015166 5.83716e-12 Final line search alpha, max atom move = 1 5.83716e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55412 | 0.55412 | 0.55412 | 0.0 | 87.69 Neigh | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.20 Comm | 0.01775 | 0.01775 | 0.01775 | 0.0 | 2.81 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.10 Other | | 0.05804 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 50498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50498 -389.41408 -389.41408 -0.79426735 -12.800739 2.9211784 7.496759 -389.41408 0 50500 -389.41408 -389.41408 -4.5268605 -2.9429313 -4.9831574 -5.6544927 -389.41408 0 50600 -389.41408 -389.41408 -0.036217898 0.020101983 -0.10760697 -0.021148706 -389.41408 0 50700 -389.41408 -389.41408 9.3590106e-05 0.0032356927 4.556666e-05 -0.003000489 -389.41408 0 50800 -389.41408 -389.41408 0.0014671269 0.00043270194 0.001206037 0.0027626419 -389.41408 0 50900 -389.41408 -389.41408 2.9233579e-05 1.6244423e-05 2.1543855e-05 4.9912459e-05 -389.41408 0 51000 -389.41408 -389.41408 -8.147859e-08 -6.2611157e-08 -1.6302156e-07 -1.880305e-08 -389.41408 0 51036 -389.41408 -389.41408 -5.1370885e-10 -8.9852349e-11 -1.872461e-10 -1.2640281e-09 -389.41408 0 Loop time of 0.516048 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4140802 -389.414083391 -389.414083391 Force two-norm initial, final = 0.019393 6.54438e-12 Force max component initial, final = 0.0154351 1.6638e-12 Final line search alpha, max atom move = 1 1.6638e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45539 | 0.45539 | 0.45539 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014192 | 0.014192 | 0.014192 | 0.0 | 2.75 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.10 Other | | 0.04584 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51036 -389.41662 -389.41662 -1.2008116 -12.978747 2.9371399 6.4391729 -389.41662 0 51100 -389.41662 -389.41662 0.65180742 0.36985804 0.80642755 0.77913668 -389.41662 0 51200 -389.41662 -389.41662 -0.017561422 -0.015471654 -0.0088345135 -0.028378099 -389.41662 0 51282 -389.41662 -389.41662 -0.0085162149 -0.0055452468 -0.0063399889 -0.013663409 -389.41662 0 Loop time of 0.234978 on 1 procs for 246 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 = -389.416615965 -389.41661912 -389.41661912 Force two-norm initial, final = 0.0190024 2.09816e-05 Force max component initial, final = 0.0156498 1.64751e-05 Final line search alpha, max atom move = 1 1.64751e-05 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2059 | 0.2059 | 0.2059 | 0.0 | 87.62 Neigh | 0.0019672 | 0.0019672 | 0.0019672 | 0.0 | 0.84 Comm | 0.0064886 | 0.0064886 | 0.0064886 | 0.0 | 2.76 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.10 Other | | 0.02035 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 51282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51282 -389.41917 -389.41917 -1.5788694 -13.119117 2.9657851 5.4167234 -389.41917 0 51300 -389.41917 -389.41917 0.021951445 -0.090941385 -0.017908644 0.17470437 -389.41917 0 51400 -389.41917 -389.41917 0.019697566 0.0097572419 0.0052531447 0.044082312 -389.41917 0 51435 -389.41917 -389.41917 -0.012142006 -0.017675333 -0.0060680318 -0.012682654 -389.41917 0 Loop time of 0.136202 on 1 procs for 153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419171859 -389.41917496 -389.41917496 Force two-norm initial, final = 0.0186627 2.93024e-05 Force max component initial, final = 0.015819 2.13132e-05 Final line search alpha, max atom move = 1 2.13132e-05 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12002 | 0.12002 | 0.12002 | 0.0 | 88.12 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.56 Comm | 0.0037334 | 0.0037334 | 0.0037334 | 0.0 | 2.74 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.03 Modify | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.10 Other | | 0.0115 | | | 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: 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 : 51435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51435 -389.42173 -389.42173 -1.918005 -13.225656 3.0190532 4.4525874 -389.42173 0 51500 -389.42174 -389.42174 -0.0053288469 -0.008084711 -0.00339665 -0.0045051795 -389.42174 0 51600 -389.42174 -389.42174 -0.00017586709 -0.00019018427 0.0029972616 -0.0033346786 -389.42174 0 51700 -389.42174 -389.42174 -4.6131913e-05 -4.6764964e-05 -3.674326e-06 -8.7956449e-05 -389.42174 0 51800 -389.42174 -389.42174 -3.4247924e-06 -2.2895099e-06 -4.4443115e-06 -3.540556e-06 -389.42174 0 51883 -389.42174 -389.42174 1.16333e-09 -2.0655313e-09 2.7663053e-09 2.789216e-09 -389.42174 0 Loop time of 0.408434 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42173295 -389.42173598 -389.42173598 Force two-norm initial, final = 0.0183819 6.41185e-12 Force max component initial, final = 0.0159474 3.36318e-12 Final line search alpha, max atom move = 1 3.36318e-12 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36027 | 0.36027 | 0.36027 | 0.0 | 88.21 Neigh | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.20 Comm | 0.011324 | 0.011324 | 0.011324 | 0.0 | 2.77 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.11 Other | | 0.0355 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 51883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51883 -389.42428 -389.42428 -2.2057352 -13.26426 3.0972754 3.5497792 -389.42428 0 51900 -389.42429 -389.42429 -0.20556487 -0.21175088 0.070323217 -0.47526695 -389.42429 0 51922 -389.42429 -389.42429 0.030269595 0.021204249 0.04770837 0.021896166 -389.42429 0 Loop time of 0.038599 on 1 procs for 39 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 = -389.424283839 -389.424286774 -389.424286774 Force two-norm initial, final = 0.0181147 8.77838e-05 Force max component initial, final = 0.0159939 5.75254e-05 Final line search alpha, max atom move = 1 5.75254e-05 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031811 | 0.031811 | 0.031811 | 0.0 | 82.41 Neigh | 0.0024502 | 0.0024502 | 0.0024502 | 0.0 | 6.35 Comm | 0.001153 | 0.001153 | 0.001153 | 0.0 | 2.99 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.003131 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 51922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51922 -389.42681 -389.42681 -2.4323016 -13.247932 3.2329767 2.7180504 -389.42681 0 52000 -389.42681 -389.42681 -0.0008357721 -0.006536145 -0.043207003 0.047235831 -389.42681 0 52100 -389.42681 -389.42681 -0.00017677555 -0.00022947796 -3.8511232e-05 -0.00026233745 -389.42681 0 52200 -389.42681 -389.42681 -9.3514696e-07 -2.1517606e-06 -5.5688501e-06 4.9151698e-06 -389.42681 0 52300 -389.42681 -389.42681 6.0678063e-09 -1.9606406e-08 1.8146846e-08 1.9662979e-08 -389.42681 0 52400 -389.42681 -389.42681 -1.6537261e-09 2.1579885e-09 -5.063528e-09 -2.0556387e-09 -389.42681 0 52402 -389.42681 -389.42681 4.9723547e-10 -3.6219706e-09 2.9673428e-09 2.1463342e-09 -389.42681 0 Loop time of 0.483335 on 1 procs for 480 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 = -389.426808719 -389.42681154 -389.42681154 Force two-norm initial, final = 0.0178674 6.3747e-12 Force max component initial, final = 0.0159741 4.36739e-12 Final line search alpha, max atom move = 1 4.36739e-12 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42457 | 0.42457 | 0.42457 | 0.0 | 87.84 Neigh | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.16 Comm | 0.013515 | 0.013515 | 0.013515 | 0.0 | 2.80 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.10 Other | | 0.0439 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 52402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52402 -389.42929 -389.42929 -2.6656849 -13.214678 3.2954273 1.9221958 -389.42929 0 52500 -389.42929 -389.42929 0.0027419986 0.021258031 -0.0022981488 -0.010733886 -389.42929 0 52508 -389.42929 -389.42929 -0.0054359199 -0.0044305063 -0.012892817 0.0010155638 -389.42929 0 Loop time of 0.101247 on 1 procs for 106 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 = -389.42929144 -389.429294133 -389.429294133 Force two-norm initial, final = 0.0176412 2.30474e-05 Force max component initial, final = 0.015934 1.55457e-05 Final line search alpha, max atom move = 1 1.55457e-05 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087975 | 0.087975 | 0.087975 | 0.0 | 86.89 Neigh | 0.00155 | 0.00155 | 0.00155 | 0.0 | 1.53 Comm | 0.0028293 | 0.0028293 | 0.0028293 | 0.0 | 2.79 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.02 Modify | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.11 Other | | 0.008764 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 52508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52508 -389.43172 -389.43172 -2.8224934 -13.103798 3.4088065 1.2275113 -389.43172 0 52600 -389.43172 -389.43172 0.0053408528 0.019600011 0.0050299248 -0.0086073774 -389.43172 0 52700 -389.43172 -389.43172 0.0044303697 0.0080523391 0.00061349872 0.0046252713 -389.43172 0 52800 -389.43172 -389.43172 2.0041413e-05 1.9032945e-05 6.3399866e-06 3.4751307e-05 -389.43172 0 52900 -389.43172 -389.43172 1.4981247e-09 -4.3614148e-08 -5.9371503e-09 5.4045673e-08 -389.43172 0 52950 -389.43172 -389.43172 1.6334918e-08 1.6048279e-08 1.6536894e-08 1.6419581e-08 -389.43172 0 Loop time of 0.425807 on 1 procs for 442 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 = -389.431715623 -389.431718157 -389.431718157 Force two-norm initial, final = 0.0173905 3.98308e-11 Force max component initial, final = 0.0158002 1.99395e-11 Final line search alpha, max atom move = 1 1.99395e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37386 | 0.37386 | 0.37386 | 0.0 | 87.80 Neigh | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.36 Comm | 0.011883 | 0.011883 | 0.011883 | 0.0 | 2.79 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.11 Other | | 0.038 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 52950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52950 -389.43406 -389.43406 -2.9144979 -12.926073 3.5678367 0.61474229 -389.43406 0 53000 -389.43407 -389.43407 0.028830435 0.014835516 0.039488413 0.032167375 -389.43407 0 53100 -389.43407 -389.43407 0.0098187094 0.0030578908 0.011344777 0.01505346 -389.43407 0 53109 -389.43407 -389.43407 -0.0019090551 -0.0025474153 -8.2946168e-05 -0.0030968038 -389.43407 0 Loop time of 0.155411 on 1 procs for 159 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 = -389.434064623 -389.434066983 -389.434066983 Force two-norm initial, final = 0.0171179 5.14216e-06 Force max component initial, final = 0.0155858 3.73399e-06 Final line search alpha, max atom move = 1 3.73399e-06 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13629 | 0.13629 | 0.13629 | 0.0 | 87.69 Neigh | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.49 Comm | 0.004344 | 0.004344 | 0.004344 | 0.0 | 2.80 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.03 Modify | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.10 Other | | 0.01381 | | | 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: 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 : 53109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53109 -389.43632 -389.43632 -2.9627194 -12.700238 3.7325377 0.079541552 -389.43632 0 53200 -389.43632 -389.43632 -0.0053510577 -0.031615396 0.010096483 0.00546574 -389.43632 0 53300 -389.43632 -389.43632 -0.00087024724 -0.0014448941 -0.00052828394 -0.00063756363 -389.43632 0 53400 -389.43632 -389.43632 -2.3603685e-05 -1.2362713e-05 -8.9235313e-06 -4.9524811e-05 -389.43632 0 53500 -389.43632 -389.43632 1.555876e-06 1.6684269e-06 2.5560409e-06 4.4316028e-07 -389.43632 0 53600 -389.43632 -389.43632 -1.2418291e-08 2.8584722e-08 -3.6773582e-08 -2.9066015e-08 -389.43632 0 53700 -389.43632 -389.43632 -3.9974638e-10 -6.048086e-10 -1.0259454e-10 -4.9183599e-10 -389.43632 0 53800 -389.43632 -389.43632 2.6038143e-09 1.1961783e-09 4.0893189e-09 2.5259458e-09 -389.43632 0 53805 -389.43632 -389.43632 -1.0338474e-09 -1.1730713e-09 -6.9296577e-10 -1.2355052e-09 -389.43632 0 Loop time of 0.677478 on 1 procs for 696 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 = -389.436321621 -389.436323785 -389.436323785 Force two-norm initial, final = 0.0168195 2.41304e-12 Force max component initial, final = 0.0153135 1.48971e-12 Final line search alpha, max atom move = 1 1.48971e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5955 | 0.5955 | 0.5955 | 0.0 | 87.90 Neigh | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.18 Comm | 0.018978 | 0.018978 | 0.018978 | 0.0 | 2.80 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.12 Other | | 0.06082 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53805 -389.43847 -389.43847 -2.955159 -12.415803 3.9158792 -0.36555349 -389.43847 0 53900 -389.43847 -389.43847 -0.0058430476 0.0039416236 -0.026309137 0.0048383708 -389.43847 0 54000 -389.43847 -389.43847 -0.0023320955 -0.0031693139 -0.0015234986 -0.002303474 -389.43847 0 54100 -389.43847 -389.43847 -3.464962e-06 5.1371823e-07 -5.7194463e-06 -5.1891579e-06 -389.43847 0 54200 -389.43847 -389.43847 2.3711675e-07 9.1048605e-08 3.2047519e-07 2.9982644e-07 -389.43847 0 54299 -389.43847 -389.43847 -3.2194239e-09 -2.0082081e-08 -2.2493836e-09 1.2673193e-08 -389.43847 0 Loop time of 0.455632 on 1 procs for 494 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 = -389.438469636 -389.438471589 -389.438471589 Force two-norm initial, final = 0.0164815 2.90991e-11 Force max component initial, final = 0.0149704 2.42144e-11 Final line search alpha, max atom move = 1 2.42144e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40152 | 0.40152 | 0.40152 | 0.0 | 88.12 Neigh | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.17 Comm | 0.012597 | 0.012597 | 0.012597 | 0.0 | 2.76 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.10 Other | | 0.04023 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 54299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54299 -389.44049 -389.44049 -2.8982645 -12.083021 4.11885 -0.73062227 -389.44049 0 54300 -389.44049 -389.44049 5.1809959 2.7413232 7.2395918 5.5620726 -389.44049 0 54400 -389.44049 -389.44049 -0.0078590135 0.000239349 -0.015384246 -0.0084321437 -389.44049 0 54500 -389.44049 -389.44049 -0.00022402988 -0.00033235916 -0.00018363381 -0.00015609667 -389.44049 0 54600 -389.44049 -389.44049 -5.7042371e-06 -1.1259281e-05 -2.6603323e-06 -3.1930983e-06 -389.44049 0 54700 -389.44049 -389.44049 2.4034407e-09 3.8936624e-08 -3.1956863e-08 2.3056135e-10 -389.44049 0 54776 -389.44049 -389.44049 1.5132739e-08 3.3294064e-09 1.8420361e-08 2.3648449e-08 -389.44049 0 Loop time of 0.48148 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 = -389.440491577 -389.440493307 -389.440493307 Force two-norm initial, final = 0.0161097 3.70786e-11 Force max component initial, final = 0.0145691 2.85139e-11 Final line search alpha, max atom move = 1 2.85139e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42376 | 0.42376 | 0.42376 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01333 | 0.01333 | 0.01333 | 0.0 | 2.77 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.10 Other | | 0.04379 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 54776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54776 -389.44237 -389.44237 -2.7910924 -11.702315 4.3406521 -1.0116141 -389.44237 0 54800 -389.44237 -389.44237 0.44762926 0.64994616 -0.2016595 0.89460113 -389.44237 0 54900 -389.44237 -389.44237 0.0021637822 -0.00062814151 0.0052141127 0.0019053755 -389.44237 0 55000 -389.44237 -389.44237 0.0028541829 6.2371074e-05 0.0058938984 0.0026062793 -389.44237 0 55100 -389.44237 -389.44237 4.3774521e-05 0.00013685472 -7.4243207e-07 -4.7887265e-06 -389.44237 0 55200 -389.44237 -389.44237 -2.134139e-07 -2.1767628e-07 -2.1608718e-07 -2.0647825e-07 -389.44237 0 55300 -389.44237 -389.44237 -2.9825984e-09 -4.2893916e-10 -1.4936524e-08 6.4176679e-09 -389.44237 0 55357 -389.44237 -389.44237 -1.2310425e-08 -1.3282754e-08 -1.5596895e-08 -8.0516249e-09 -389.44237 0 Loop time of 0.563719 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 = -389.442370291 -389.442371789 -389.442371789 Force two-norm initial, final = 0.0157013 2.66562e-11 Force max component initial, final = 0.01411 1.88056e-11 Final line search alpha, max atom move = 1 1.88056e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49641 | 0.49641 | 0.49641 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015569 | 0.015569 | 0.015569 | 0.0 | 2.76 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.12 Other | | 0.05095 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 55357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55357 -389.44409 -389.44409 -2.6343869 -11.276551 4.5826236 -1.2092334 -389.44409 0 55400 -389.44409 -389.44409 -0.24921531 -0.15399153 -0.44520802 -0.14844639 -389.44409 0 55500 -389.44409 -389.44409 -0.0015679703 -0.0012437502 -0.0017967309 -0.0016634298 -389.44409 0 55600 -389.44409 -389.44409 -3.3772589e-05 -0.00019583673 7.4666075e-05 1.9852885e-05 -389.44409 0 55700 -389.44409 -389.44409 -8.5414417e-07 -1.2633984e-06 4.5564876e-08 -1.344599e-06 -389.44409 0 55800 -389.44409 -389.44409 7.3687788e-10 1.0732136e-09 -7.2886987e-09 8.4261187e-09 -389.44409 0 55843 -389.44409 -389.44409 -4.5155013e-09 -5.7739689e-09 -3.7578229e-09 -4.0147121e-09 -389.44409 0 Loop time of 0.451324 on 1 procs for 486 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 = -389.444088608 -389.444089872 -389.444089872 Force two-norm initial, final = 0.0152588 1.088e-11 Force max component initial, final = 0.0135966 6.96198e-12 Final line search alpha, max atom move = 1 6.96198e-12 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39877 | 0.39877 | 0.39877 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012387 | 0.012387 | 0.012387 | 0.0 | 2.74 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.11 Other | | 0.03957 | | | 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: 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 : 55843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55843 -389.44563 -389.44563 -2.4282872 -10.808412 4.8444603 -1.3209102 -389.44563 0 55900 -389.44563 -389.44563 -0.0051251402 -0.005146364 -0.0036555801 -0.0065734765 -389.44563 0 55941 -389.44563 -389.44563 0.015307377 0.020674176 0.012336463 0.012911493 -389.44563 0 Loop time of 0.100015 on 1 procs for 98 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445629391 -389.445630424 -389.445630424 Force two-norm initial, final = 0.0147863 3.3705e-05 Force max component initial, final = 0.0130321 2.49278e-05 Final line search alpha, max atom move = 1 2.49278e-05 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088024 | 0.088024 | 0.088024 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028431 | 0.0028431 | 0.0028431 | 0.0 | 2.84 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.10 Other | | 0.009028 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 55941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55941 -389.44698 -389.44698 -2.1594065 -10.28087 5.1381431 -1.3354928 -389.44698 0 56000 -389.44698 -389.44698 -0.0019319305 -0.015989624 0.024673771 -0.014479938 -389.44698 0 56100 -389.44698 -389.44698 -0.0044462954 -0.0054776385 -0.0042626748 -0.0035985729 -389.44698 0 56200 -389.44698 -389.44698 -3.3689384e-06 2.4695702e-06 -8.8131789e-06 -3.7632063e-06 -389.44698 0 56300 -389.44698 -389.44698 -2.5260379e-07 -1.6438558e-07 -7.3862801e-07 1.4520224e-07 -389.44698 0 56400 -389.44698 -389.44698 7.4029826e-08 1.3560423e-07 2.6947405e-08 5.953784e-08 -389.44698 0 56423 -389.44698 -389.44698 -6.4357561e-09 1.4846089e-08 -8.6179401e-09 -2.5535417e-08 -389.44698 0 Loop time of 0.464482 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 = -389.446975593 -389.446976403 -389.446976403 Force two-norm initial, final = 0.0142758 3.78438e-11 Force max component initial, final = 0.0123959 3.07887e-11 Final line search alpha, max atom move = 1 3.07887e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4093 | 0.4093 | 0.4093 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012863 | 0.012863 | 0.012863 | 0.0 | 2.77 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.10 Other | | 0.04176 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56423 -389.44811 -389.44811 -1.8744652 -9.758832 5.426655 -1.2912188 -389.44811 0 56500 -389.44811 -389.44811 -0.0038165265 -0.0034567209 -0.005786366 -0.0022064924 -389.44811 0 56600 -389.44811 -389.44811 -3.5397166e-06 2.4130553e-05 -7.6973805e-05 4.2224102e-05 -389.44811 0 56700 -389.44811 -389.44811 -1.1692457e-07 -1.4123139e-06 2.0159405e-07 8.5994619e-07 -389.44811 0 56800 -389.44811 -389.44811 7.6163488e-10 3.2454741e-10 1.0455226e-09 9.1483467e-10 -389.44811 0 56841 -389.44811 -389.44811 -4.8587741e-09 -7.9800562e-09 -5.2898442e-09 -1.3064218e-09 -389.44811 0 Loop time of 0.394156 on 1 procs for 418 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 = -389.448110306 -389.448110911 -389.448110911 Force two-norm initial, final = 0.0137886 1.17203e-11 Force max component initial, final = 0.0117665 9.62186e-12 Final line search alpha, max atom move = 1 9.62186e-12 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34756 | 0.34756 | 0.34756 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011003 | 0.011003 | 0.011003 | 0.0 | 2.79 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.12 Other | | 0.03507 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 56841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56841 -389.44902 -389.44902 -1.5269794 -9.1830455 5.7491621 -1.1470549 -389.44902 0 56900 -389.44902 -389.44902 -0.004176669 -0.0046632161 -0.0065470334 -0.0013197576 -389.44902 0 56970 -389.44902 -389.44902 -0.0006672335 -0.00100542 -0.00065533753 -0.00034094294 -389.44902 0 Loop time of 0.132522 on 1 procs for 129 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 = -389.449016822 -389.449017245 -389.449017245 Force two-norm initial, final = 0.01329 1.56495e-06 Force max component initial, final = 0.0110722 1.21227e-06 Final line search alpha, max atom move = 1 1.21227e-06 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11664 | 0.11664 | 0.11664 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036602 | 0.0036602 | 0.0036602 | 0.0 | 2.76 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.10 Other | | 0.01206 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 56970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56970 -389.44968 -389.44968 -1.1352221 -8.5792033 6.0902136 -0.91667648 -389.44968 0 57000 -389.44968 -389.44968 0.04470614 0.048847754 0.041715569 0.043555097 -389.44968 0 57100 -389.44968 -389.44968 -0.00033190432 -0.0002072435 0.0014347888 -0.0022232582 -389.44968 0 57200 -389.44968 -389.44968 -5.253722e-06 -5.7109011e-06 -5.6132695e-07 -9.488938e-06 -389.44968 0 57300 -389.44968 -389.44968 -7.4160302e-07 -7.2794024e-07 -9.4995689e-07 -5.4691194e-07 -389.44968 0 57400 -389.44968 -389.44968 1.0727463e-08 1.4092762e-08 -4.295981e-09 2.2385609e-08 -389.44968 0 57485 -389.44968 -389.44968 -2.2035096e-09 -2.7844839e-10 -3.4065187e-09 -2.9255616e-09 -389.44968 0 Loop time of 0.497865 on 1 procs for 515 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 = -389.449678689 -389.449678963 -389.449678963 Force two-norm initial, final = 0.0128176 7.50003e-12 Force max component initial, final = 0.0103441 4.10725e-12 Final line search alpha, max atom move = 1 4.10725e-12 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43911 | 0.43911 | 0.43911 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013624 | 0.013624 | 0.013624 | 0.0 | 2.74 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.11 Other | | 0.04449 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 57485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57485 -389.45008 -389.45008 -0.699631 -7.9491154 6.45316 -0.60293765 -389.45008 0 57500 -389.45008 -389.45008 -0.050684836 -0.044419816 -0.053966134 -0.053668558 -389.45008 0 57600 -389.45008 -389.45008 -0.00029014278 0.00030064907 -0.0011995284 2.8450977e-05 -389.45008 0 57700 -389.45008 -389.45008 -3.8240964e-07 -2.3301766e-06 -1.3529252e-07 1.3182402e-06 -389.45008 0 57800 -389.45008 -389.45008 -1.9772614e-08 -1.8166844e-08 -2.0535409e-08 -2.0615589e-08 -389.45008 0 57886 -389.45008 -389.45008 1.5067666e-09 1.523708e-09 1.5055668e-09 1.491025e-09 -389.45008 0 Loop time of 0.380872 on 1 procs for 401 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450079773 -389.450079937 -389.450079937 Force two-norm initial, final = 0.012398 4.46766e-12 Force max component initial, final = 0.00958438 1.83718e-12 Final line search alpha, max atom move = 1 1.83718e-12 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.336 | 0.336 | 0.336 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010569 | 0.010569 | 0.010569 | 0.0 | 2.77 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.11 Other | | 0.03382 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 57886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57886 -389.4502 -389.4502 -0.22080867 -7.2969482 6.8355724 -0.20105026 -389.4502 0 57900 -389.4502 -389.4502 0.014123468 0.0095509665 0.0079637717 0.024855665 -389.4502 0 58000 -389.4502 -389.4502 4.6224552e-06 -6.4830438e-05 0.00028405024 -0.00020535244 -389.4502 0 58100 -389.4502 -389.4502 -1.1914908e-05 -1.4688017e-05 -8.7042868e-06 -1.2352421e-05 -389.4502 0 58200 -389.4502 -389.4502 2.0366326e-08 -4.4818482e-09 3.5999264e-08 2.9581563e-08 -389.4502 0 58264 -389.4502 -389.4502 3.1552332e-09 1.9090695e-09 2.174184e-09 5.382446e-09 -389.4502 0 Loop time of 0.367001 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 = -389.450204314 -389.450204419 -389.450204419 Force two-norm initial, final = 0.0120609 7.47379e-12 Force max component initial, final = 0.00879804 6.48969e-12 Final line search alpha, max atom move = 1 6.48969e-12 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32364 | 0.32364 | 0.32364 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010199 | 0.010199 | 0.010199 | 0.0 | 2.78 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.11 Other | | 0.03268 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 58264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58264 -389.45 -389.45 0.50337678 1.388609 -0.69518083 0.81670212 -389.45 0 58300 -389.45 -389.45 0.030794273 0.0775539 -0.027429341 0.042258261 -389.45 0 58400 -389.45 -389.45 -0.00018141361 -0.00090771879 -0.00052629 0.00088976796 -389.45 0 58500 -389.45 -389.45 -2.7917114e-07 1.4270648e-06 2.8901619e-07 -2.5535944e-06 -389.45 0 58600 -389.45 -389.45 -1.9862895e-07 -2.3893609e-07 -1.6039204e-07 -1.9655871e-07 -389.45 0 58699 -389.45 -389.45 1.3266201e-09 -3.5113589e-09 -1.5099811e-09 9.0012004e-09 -389.45 0 Loop time of 0.430107 on 1 procs for 435 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 = -389.450003225 -389.45000324 -389.45000324 Force two-norm initial, final = 0.0021461 1.35721e-11 Force max component initial, final = 0.00167427 1.08529e-11 Final line search alpha, max atom move = 1 1.08529e-11 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37911 | 0.37911 | 0.37911 | 0.0 | 88.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011909 | 0.011909 | 0.011909 | 0.0 | 2.77 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.10 Other | | 0.03859 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58699 -389.4494 -389.4494 1.5378184 2.2637777 -0.17239312 2.5220707 -389.4494 0 58700 -389.4494 -389.4494 -0.78809413 -0.35140217 -1.827325 -0.18555523 -389.4494 0 58800 -389.4494 -389.4494 -0.00010037247 -0.00097351229 0.0010294797 -0.00035708481 -389.4494 0 58900 -389.4494 -389.4494 -1.0697835e-05 -1.7700921e-05 -5.1620043e-06 -9.2305789e-06 -389.4494 0 59000 -389.4494 -389.4494 1.8084221e-06 1.9599651e-06 1.7887562e-06 1.6765449e-06 -389.4494 0 59100 -389.4494 -389.4494 -6.5926765e-10 1.4389002e-09 -3.5363973e-09 1.196941e-10 -389.4494 0 59174 -389.4494 -389.4494 2.8176131e-09 3.6101216e-09 3.6707468e-09 1.1719708e-09 -389.4494 0 Loop time of 0.455796 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449404721 -389.449404847 -389.449404847 Force two-norm initial, final = 0.00422979 7.01212e-12 Force max component initial, final = 0.0030409 4.42589e-12 Final line search alpha, max atom move = 1 4.42589e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40253 | 0.40253 | 0.40253 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012437 | 0.012437 | 0.012437 | 0.0 | 2.73 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.11 Other | | 0.04025 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 59174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59174 -389.44843 -389.44843 2.5348377 3.1280945 0.32274614 4.1536726 -389.44843 0 59200 -389.44843 -389.44843 -0.083845973 -0.3572855 -0.30708185 0.41282943 -389.44843 0 59300 -389.44843 -389.44843 0.0015726246 0.0041662927 -0.0015476836 0.0020992647 -389.44843 0 59306 -389.44843 -389.44843 0.00084568368 0.00091749809 0.0013439099 0.00027564301 -389.44843 0 Loop time of 0.133929 on 1 procs for 132 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448425791 -389.448426126 -389.448426126 Force two-norm initial, final = 0.00652222 4.09333e-06 Force max component initial, final = 0.00500816 1.62039e-06 Final line search alpha, max atom move = 1 1.62039e-06 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11789 | 0.11789 | 0.11789 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036922 | 0.0036922 | 0.0036922 | 0.0 | 2.76 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.03 Modify | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.09 Other | | 0.01218 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 59306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59306 -389.44708 -389.44708 3.4982148 3.980658 0.7952231 5.7187634 -389.44708 0 59400 -389.44708 -389.44708 0.022299212 0.02137612 0.058327524 -0.012806006 -389.44708 0 59500 -389.44708 -389.44708 0.0050639826 -0.0042414861 0.021972595 -0.0025391615 -389.44708 0 59600 -389.44708 -389.44708 0.0040080082 -0.00019252581 0.010623913 0.0015926377 -389.44708 0 59700 -389.44708 -389.44708 1.551205e-06 -0.00013174928 -1.7853253e-05 0.00015425614 -389.44708 0 59800 -389.44708 -389.44708 2.6434385e-08 1.5571427e-07 -1.7155974e-07 9.5148619e-08 -389.44708 0 59871 -389.44708 -389.44708 5.7478217e-09 5.365206e-09 5.8875406e-09 5.9907184e-09 -389.44708 0 Loop time of 0.511466 on 1 procs for 565 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 = -389.447083987 -389.447084621 -389.447084621 Force two-norm initial, final = 0.00879324 1.36144e-11 Force max component initial, final = 0.00689524 7.22314e-12 Final line search alpha, max atom move = 1 7.22314e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45228 | 0.45228 | 0.45228 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014101 | 0.014101 | 0.014101 | 0.0 | 2.76 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.09 Other | | 0.04452 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 59871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59871 -389.4454 -389.4454 4.418368 4.8134445 1.2365937 7.2050658 -389.4454 0 59900 -389.4454 -389.4454 -0.72791919 -0.19941882 -0.94993278 -1.034406 -389.4454 0 60000 -389.4454 -389.4454 9.2985258e-05 -0.0039482565 0.0042821003 -5.4888028e-05 -389.4454 0 60100 -389.4454 -389.4454 -6.7290421e-05 -6.9634242e-05 -6.6921212e-05 -6.5315809e-05 -389.4454 0 60200 -389.4454 -389.4454 4.5427247e-08 5.5848974e-07 -2.2280107e-07 -1.9940693e-07 -389.4454 0 60231 -389.4454 -389.4454 5.4132189e-08 -2.8310793e-06 8.7533704e-07 2.1181389e-06 -389.4454 0 Loop time of 0.357736 on 1 procs for 360 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 = -389.445397456 -389.445398463 -389.445398463 Force two-norm initial, final = 0.0109823 4.42406e-09 Force max component initial, final = 0.00868735 3.41352e-09 Final line search alpha, max atom move = 1 3.41352e-09 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31429 | 0.31429 | 0.31429 | 0.0 | 87.85 Neigh | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.27 Comm | 0.009969 | 0.009969 | 0.009969 | 0.0 | 2.79 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.10 Other | | 0.03206 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 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 : 60231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60231 -389.44338 -389.44338 5.2999713 5.6273487 1.6526294 8.6199357 -389.44338 0 60300 -389.44339 -389.44339 0.039214805 -0.07079325 0.30691384 -0.11847618 -389.44339 0 60400 -389.44339 -389.44339 0.00046953253 0.0018304867 1.7085261e-05 -0.00043897437 -389.44339 0 60500 -389.44339 -389.44339 -1.415559e-05 -5.7330147e-06 -8.8999444e-05 5.2265689e-05 -389.44339 0 60600 -389.44339 -389.44339 -3.4464686e-07 1.4067532e-06 -9.8569432e-07 -1.4549995e-06 -389.44339 0 60700 -389.44339 -389.44339 -1.3521697e-07 -2.6042027e-07 -1.7471075e-07 2.9480109e-08 -389.44339 0 60800 -389.44339 -389.44339 7.9330097e-09 8.7518015e-10 1.4521879e-08 8.4019696e-09 -389.44339 0 60842 -389.44339 -389.44339 -7.4642798e-09 -2.973256e-08 1.0087693e-08 -2.7479724e-09 -389.44339 0 Loop time of 0.585263 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443384851 -389.443386298 -389.443386298 Force two-norm initial, final = 0.0130867 3.89379e-11 Force max component initial, final = 0.0103934 3.58497e-11 Final line search alpha, max atom move = 1 3.58497e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51509 | 0.51509 | 0.51509 | 0.0 | 88.01 Neigh | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 0.27 Comm | 0.016212 | 0.016212 | 0.016212 | 0.0 | 2.77 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.10 Other | | 0.05168 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 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 : 60842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60842 -389.44107 -389.44107 6.1403424 6.4180721 2.0420913 9.9608637 -389.44107 0 60900 -389.44107 -389.44107 0.95422666 0.79156829 1.1281436 0.94296812 -389.44107 0 61000 -389.44107 -389.44107 0.0026674041 0.010504605 -0.013793169 0.011290777 -389.44107 0 61100 -389.44107 -389.44107 1.1970119e-05 1.6929232e-05 7.4824058e-06 1.1498718e-05 -389.44107 0 61200 -389.44107 -389.44107 1.2357723e-07 7.0506567e-07 -1.0924621e-07 -2.2508778e-07 -389.44107 0 61300 -389.44107 -389.44107 4.3774831e-08 2.1935416e-08 8.8564524e-08 2.0824553e-08 -389.44107 0 61333 -389.44107 -389.44107 -3.1764678e-08 -4.5951349e-08 -9.8194445e-09 -3.952324e-08 -389.44107 0 Loop time of 0.474962 on 1 procs for 491 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 = -389.441065274 -389.441067214 -389.441067214 Force two-norm initial, final = 0.0150963 7.42311e-11 Force max component initial, final = 0.0120102 5.54058e-11 Final line search alpha, max atom move = 1 5.54058e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41767 | 0.41767 | 0.41767 | 0.0 | 87.94 Neigh | 0.0015378 | 0.0015378 | 0.0015378 | 0.0 | 0.32 Comm | 0.013203 | 0.013203 | 0.013203 | 0.0 | 2.78 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.10 Other | | 0.04198 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 61333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61333 -389.43846 -389.43846 6.9378954 7.1831883 2.4043849 11.226113 -389.43846 0 61400 -389.43846 -389.43846 -0.6025967 -0.627997 -0.87230337 -0.30748974 -389.43846 0 61458 -389.43846 -389.43846 0.0039339684 0.019904609 -0.012694675 0.0045919708 -389.43846 0 Loop time of 0.119307 on 1 procs for 125 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 = -389.438458198 -389.438460678 -389.438460678 Force two-norm initial, final = 0.0170056 2.95886e-05 Force max component initial, final = 0.0135359 2.40002e-05 Final line search alpha, max atom move = 1 2.40002e-05 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10327 | 0.10327 | 0.10327 | 0.0 | 86.56 Neigh | 0.0023303 | 0.0023303 | 0.0023303 | 0.0 | 1.95 Comm | 0.0033424 | 0.0033424 | 0.0033424 | 0.0 | 2.80 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.10 Other | | 0.01023 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61458 -389.43558 -389.43558 7.6932598 7.937982 2.7260536 12.415744 -389.43558 0 61500 -389.43559 -389.43559 -0.36699206 -0.76263903 -0.24284461 -0.095492545 -389.43559 0 61600 -389.43559 -389.43559 -0.28561786 -0.30021047 -0.21209643 -0.34454669 -389.43559 0 61700 -389.43559 -389.43559 -0.0034435438 -0.046411305 0.014239299 0.021841375 -389.43559 0 61800 -389.43559 -389.43559 5.628495e-05 -0.00043196995 -0.00054082813 0.0011416529 -389.43559 0 61900 -389.43559 -389.43559 8.2603649e-06 9.4873159e-06 5.3110053e-06 9.9827736e-06 -389.43559 0 62000 -389.43559 -389.43559 1.2382116e-08 7.87827e-09 1.3445766e-08 1.5822311e-08 -389.43559 0 62100 -389.43559 -389.43559 -4.9387183e-09 -1.1952001e-08 -9.8335496e-09 6.9693957e-09 -389.43559 0 62160 -389.43559 -389.43559 9.1147942e-10 2.1424061e-09 1.0497819e-09 -4.5774972e-10 -389.43559 0 Loop time of 0.678353 on 1 procs for 702 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435583398 -389.435586454 -389.435586454 Force two-norm initial, final = 0.0188199 3.35952e-12 Force max component initial, final = 0.0149705 2.58325e-12 Final line search alpha, max atom move = 1 2.58325e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59508 | 0.59508 | 0.59508 | 0.0 | 87.72 Neigh | 0.0036178 | 0.0036178 | 0.0036178 | 0.0 | 0.53 Comm | 0.018869 | 0.018869 | 0.018869 | 0.0 | 2.78 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.11 Other | | 0.05994 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 62160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62160 -389.43246 -389.43246 8.3949447 8.6206772 3.0453868 13.51877 -389.43246 0 62200 -389.43246 -389.43246 0.31929468 -0.81941186 0.95068301 0.8266129 -389.43246 0 62300 -389.43246 -389.43246 0.53768103 0.48784568 0.74205695 0.38314047 -389.43246 0 62400 -389.43246 -389.43246 0.061377295 0.067818756 0.13859243 -0.022279303 -389.43246 0 62500 -389.43246 -389.43246 0.030684001 0.10569517 -0.0071726736 -0.0064704903 -389.43246 0 62600 -389.43246 -389.43246 -0.0048666724 -0.0048378193 -0.0046318078 -0.0051303901 -389.43246 0 62700 -389.43246 -389.43246 -8.6582332e-06 -5.8510281e-05 -7.0584055e-05 0.00010311964 -389.43246 0 62800 -389.43246 -389.43246 -3.6100168e-07 2.5857417e-07 7.4118258e-08 -1.4156975e-06 -389.43246 0 62900 -389.43246 -389.43246 1.0783008e-08 2.2334928e-08 4.926498e-09 5.0875994e-09 -389.43246 0 63000 -389.43246 -389.43246 1.2440941e-09 -4.6586102e-10 1.1359578e-09 3.0621857e-09 -389.43246 0 63045 -389.43246 -389.43246 -9.0807287e-10 -1.1884552e-09 -1.2269609e-09 -3.0880254e-10 -389.43246 0 Loop time of 0.851251 on 1 procs for 885 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 = -389.432460897 -389.432464547 -389.432464547 Force two-norm initial, final = 0.0204985 2.44504e-12 Force max component initial, final = 0.0163006 1.47947e-12 Final line search alpha, max atom move = 1 1.47947e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74819 | 0.74819 | 0.74819 | 0.0 | 87.89 Neigh | 0.0034699 | 0.0034699 | 0.0034699 | 0.0 | 0.41 Comm | 0.02367 | 0.02367 | 0.02367 | 0.0 | 2.78 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.10 Other | | 0.07489 | | | 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: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63045 -389.42911 -389.42911 9.0541859 9.2880846 3.325094 14.549379 -389.42911 0 63100 -389.42911 -389.42911 0.69636692 0.72202708 0.71667078 0.65040291 -389.42911 0 63200 -389.42912 -389.42912 0.25363615 0.42527225 0.21373031 0.1219059 -389.42912 0 63300 -389.42912 -389.42912 0.17841748 0.076218137 0.38011737 0.078916943 -389.42912 0 63400 -389.42912 -389.42912 0.016978311 -0.2930923 0.26056583 0.083461398 -389.42912 0 63500 -389.42912 -389.42912 3.3371838e-05 -0.00036153319 0.0002970022 0.0001646465 -389.42912 0 63600 -389.42912 -389.42912 7.0772678e-07 -3.6365474e-06 -5.8957509e-07 6.3493029e-06 -389.42912 0 63700 -389.42912 -389.42912 -8.4336409e-09 -1.0550304e-08 -9.0208811e-10 -1.3848531e-08 -389.42912 0 63719 -389.42912 -389.42912 -1.4057116e-09 -2.3387165e-09 4.2377877e-09 -6.1162061e-09 -389.42912 0 Loop time of 0.632772 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429110858 -389.429115122 -389.429115122 Force two-norm initial, final = 0.0220819 1.77343e-11 Force max component initial, final = 0.0175435 7.37486e-12 Final line search alpha, max atom move = 1 7.37486e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55683 | 0.55683 | 0.55683 | 0.0 | 88.00 Neigh | 0.0025065 | 0.0025065 | 0.0025065 | 0.0 | 0.40 Comm | 0.017595 | 0.017595 | 0.017595 | 0.0 | 2.78 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.10 Other | | 0.05505 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63719 -389.42555 -389.42555 9.6641494 9.9171886 3.5772027 15.498057 -389.42555 0 63800 -389.42556 -389.42556 -0.53864429 -0.35247718 -1.0193603 -0.24409544 -389.42556 0 63900 -389.42556 -389.42556 0.025395408 0.13938489 -0.20682447 0.1436258 -389.42556 0 64000 -389.42556 -389.42556 0.083253424 0.064857475 0.096315987 0.08858681 -389.42556 0 64100 -389.42556 -389.42556 0.032217607 0.038871621 0.036303557 0.021477643 -389.42556 0 64200 -389.42556 -389.42556 2.2099242e-07 -1.9809036e-07 6.8494401e-07 1.7612362e-07 -389.42556 0 64300 -389.42556 -389.42556 -2.4906184e-08 -1.537437e-07 2.5682954e-07 -1.7780439e-07 -389.42556 0 64368 -389.42556 -389.42556 -7.8437175e-09 2.7870696e-09 -1.1528772e-08 -1.478945e-08 -389.42556 0 Loop time of 0.629674 on 1 procs for 649 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 = -389.425553559 -389.425558443 -389.425558443 Force two-norm initial, final = 0.0235489 2.44493e-11 Force max component initial, final = 0.0186877 1.78332e-11 Final line search alpha, max atom move = 1 1.78332e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55252 | 0.55252 | 0.55252 | 0.0 | 87.75 Neigh | 0.0031528 | 0.0031528 | 0.0031528 | 0.0 | 0.50 Comm | 0.017385 | 0.017385 | 0.017385 | 0.0 | 2.76 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.10 Other | | 0.05586 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64368 -389.42181 -389.42181 10.223991 10.506018 3.8008513 16.365104 -389.42181 0 64400 -389.42181 -389.42181 -0.053793502 -0.034076385 -0.21094469 0.083640571 -389.42181 0 64500 -389.42181 -389.42181 -0.054487426 -0.10951566 0.026927846 -0.08087447 -389.42181 0 64600 -389.42181 -389.42181 -0.044022497 -0.079886354 0.006133511 -0.058314647 -389.42181 0 64700 -389.42181 -389.42181 -0.078770187 -0.035540583 -0.14062501 -0.060144967 -389.42181 0 64800 -389.42181 -389.42181 -0.00082944457 0.0021278932 -0.00024827632 -0.0043679505 -389.42181 0 64900 -389.42181 -389.42181 -6.5400416e-06 -6.0688837e-06 -6.6982363e-06 -6.8530046e-06 -389.42181 0 64989 -389.42181 -389.42181 -4.2198082e-09 -1.0173088e-08 -9.9753566e-09 7.4890201e-09 -389.42181 0 Loop time of 0.594904 on 1 procs for 621 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 = -389.421809305 -389.421814806 -389.421814806 Force two-norm initial, final = 0.0248985 1.96406e-11 Force max component initial, final = 0.0197334 1.2267e-11 Final line search alpha, max atom move = 1 1.2267e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52272 | 0.52272 | 0.52272 | 0.0 | 87.87 Neigh | 0.0026498 | 0.0026498 | 0.0026498 | 0.0 | 0.45 Comm | 0.016513 | 0.016513 | 0.016513 | 0.0 | 2.78 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.10 Other | | 0.05224 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64989 -389.4179 -389.4179 10.73335 11.050141 3.9976599 17.15225 -389.4179 0 65000 -389.4179 -389.4179 0.83715601 -1.8095888 0.51544675 3.8056101 -389.4179 0 65100 -389.4179 -389.4179 0.00085205096 0.0073113003 0.052485007 -0.057240154 -389.4179 0 65200 -389.4179 -389.4179 1.0351187e-05 0.00043319847 -2.3501486e-05 -0.00037864342 -389.4179 0 65300 -389.4179 -389.4179 7.8187391e-08 4.3392816e-07 5.6849073e-07 -7.6785671e-07 -389.4179 0 65400 -389.4179 -389.4179 -6.7426092e-07 -6.3171421e-07 -7.8217172e-07 -6.0889682e-07 -389.4179 0 65433 -389.4179 -389.4179 -3.2421466e-08 8.2498807e-09 -6.979661e-08 -3.5717669e-08 -389.4179 0 Loop time of 0.431896 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417898359 -389.417904468 -389.417904468 Force two-norm initial, final = 0.02613 9.95373e-11 Force max component initial, final = 0.0206829 8.41655e-11 Final line search alpha, max atom move = 1 8.41655e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37851 | 0.37851 | 0.37851 | 0.0 | 87.64 Neigh | 0.0023241 | 0.0023241 | 0.0023241 | 0.0 | 0.54 Comm | 0.01206 | 0.01206 | 0.01206 | 0.0 | 2.79 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.11 Other | | 0.03841 | | | 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: 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65433 -389.41384 -389.41384 11.189362 11.547637 4.1660462 17.854402 -389.41384 0 65500 -389.41385 -389.41385 0.0086166572 0.26479722 -0.067865671 -0.17108157 -389.41385 0 65600 -389.41385 -389.41385 0.16992402 -0.0065630911 0.41549928 0.10083587 -389.41385 0 65700 -389.41385 -389.41385 -0.19562667 -0.1141799 -0.22918009 -0.24352004 -389.41385 0 65800 -389.41385 -389.41385 -0.058887199 -0.25870763 0.024145779 0.057900249 -389.41385 0 65900 -389.41385 -389.41385 0.0025834579 0.00098467087 0.008639131 -0.001873428 -389.41385 0 66000 -389.41385 -389.41385 4.5683406e-05 4.2896373e-05 5.158804e-05 4.2565805e-05 -389.41385 0 66100 -389.41385 -389.41385 -2.4514521e-08 -4.2763618e-08 -2.2050128e-08 -8.7298182e-09 -389.41385 0 66200 -389.41385 -389.41385 -3.1178599e-09 -1.7445257e-09 -3.9586623e-09 -3.6503918e-09 -389.41385 0 66204 -389.41385 -389.41385 -1.7662291e-09 -1.1935548e-09 1.622287e-09 -5.7274194e-09 -389.41385 0 Loop time of 0.749923 on 1 procs for 771 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 = -389.41384089 -389.41384759 -389.41384759 Force two-norm initial, final = 0.0272368 8.5924e-12 Force max component initial, final = 0.0215299 6.90644e-12 Final line search alpha, max atom move = 1 6.90644e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65869 | 0.65869 | 0.65869 | 0.0 | 87.83 Neigh | 0.0033841 | 0.0033841 | 0.0033841 | 0.0 | 0.45 Comm | 0.020831 | 0.020831 | 0.020831 | 0.0 | 2.78 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.11 Other | | 0.06604 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66204 -389.40966 -389.40966 11.591682 11.996089 4.3071231 18.471833 -389.40966 0 66300 -389.40966 -389.40966 -0.041451806 -0.079237516 0.43010084 -0.47521874 -389.40966 0 66400 -389.40966 -389.40966 0.076373816 0.28746104 0.042625834 -0.10096543 -389.40966 0 66500 -389.40966 -389.40966 -0.10374001 -0.12153894 -0.080076418 -0.10960467 -389.40966 0 66600 -389.40966 -389.40966 -0.015828454 -0.012782803 -0.022610686 -0.012091874 -389.40966 0 66700 -389.40966 -389.40966 5.0699645e-07 7.3301617e-07 -9.0666445e-06 9.8546177e-06 -389.40966 0 66800 -389.40966 -389.40966 -7.6186601e-09 3.2859913e-08 -1.9792744e-08 -3.5923149e-08 -389.40966 0 66883 -389.40966 -389.40966 -9.8995498e-10 8.8297446e-10 3.5603895e-10 -4.2088783e-09 -389.40966 0 Loop time of 0.694867 on 1 procs for 679 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 = -389.409656901 -389.409664165 -389.409664165 Force two-norm initial, final = 0.028218 1.4843e-11 Force max component initial, final = 0.0222747 5.07538e-12 Final line search alpha, max atom move = 1 5.07538e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60832 | 0.60832 | 0.60832 | 0.0 | 87.54 Neigh | 0.0033243 | 0.0033243 | 0.0033243 | 0.0 | 0.48 Comm | 0.019384 | 0.019384 | 0.019384 | 0.0 | 2.79 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.11 Other | | 0.06292 | | | 9.06 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: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 66883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66883 -389.40537 -389.40537 11.938689 12.391186 4.4201497 19.00473 -389.40537 0 66900 -389.40537 -389.40537 0.24408636 0.18685667 0.50633091 0.039071502 -389.40537 0 67000 -389.40537 -389.40537 -0.12364195 -0.11820153 -0.11608074 -0.1366436 -389.40537 0 67100 -389.40537 -389.40537 0.0013453716 -4.9814922e-05 -0.00034772279 0.0044336524 -389.40537 0 67200 -389.40537 -389.40537 1.3485428e-05 3.0393188e-05 3.1418504e-05 -2.1355408e-05 -389.40537 0 67300 -389.40537 -389.40537 -3.7278401e-08 -2.0956272e-08 -6.4706488e-08 -2.6172444e-08 -389.40537 0 67389 -389.40537 -389.40537 2.427829e-09 -5.6853853e-09 8.8429141e-09 4.1259581e-09 -389.40537 0 Loop time of 0.478089 on 1 procs for 506 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 = -389.40536617 -389.405373966 -389.405373966 Force two-norm initial, final = 0.029071 1.62457e-11 Force max component initial, final = 0.0229177 1.06639e-11 Final line search alpha, max atom move = 1 1.06639e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41848 | 0.41848 | 0.41848 | 0.0 | 87.53 Neigh | 0.0039163 | 0.0039163 | 0.0039163 | 0.0 | 0.82 Comm | 0.013344 | 0.013344 | 0.013344 | 0.0 | 2.79 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.10 Other | | 0.04173 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 67389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67389 -389.40099 -389.40099 12.232797 12.737262 4.504646 19.456484 -389.40099 0 67400 -389.40099 -389.40099 1.715073 -2.4263392 0.46568206 7.1058763 -389.40099 0 67500 -389.401 -389.401 0.070990164 -0.079410616 0.15651815 0.13586296 -389.401 0 67600 -389.401 -389.401 0.063366655 0.12311836 0.039476978 0.027504625 -389.401 0 67700 -389.401 -389.401 0.042758465 0.024984937 0.062636037 0.04065442 -389.401 0 67800 -389.401 -389.401 -0.0013542948 -0.0016372482 -0.0010500396 -0.0013755965 -389.401 0 67900 -389.401 -389.401 1.7052498e-06 4.4498519e-06 2.5131637e-07 4.1458106e-07 -389.401 0 68000 -389.401 -389.401 3.0048144e-09 2.1277346e-09 2.6950601e-09 4.1916483e-09 -389.401 0 68034 -389.401 -389.401 2.4485845e-09 4.0986023e-09 4.2727167e-09 -1.0255655e-09 -389.401 0 Loop time of 0.614629 on 1 procs for 645 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 = -389.400988183 -389.400996474 -389.400996474 Force two-norm initial, final = 0.0298017 9.00916e-12 Force max component initial, final = 0.0234629 5.15268e-12 Final line search alpha, max atom move = 1 5.15268e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53773 | 0.53773 | 0.53773 | 0.0 | 87.49 Neigh | 0.0057578 | 0.0057578 | 0.0057578 | 0.0 | 0.94 Comm | 0.016977 | 0.016977 | 0.016977 | 0.0 | 2.76 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.10 Other | | 0.05339 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 68034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68034 -389.39654 -389.39654 12.478912 13.036661 4.5628089 19.837267 -389.39654 0 68100 -389.39655 -389.39655 0.12316236 0.14288149 0.23686377 -0.010258171 -389.39655 0 68200 -389.39655 -389.39655 0.013358972 -0.0016771224 0.025634837 0.0161192 -389.39655 0 68300 -389.39655 -389.39655 0.045650378 0.045944732 0.0049598885 0.086046512 -389.39655 0 68400 -389.39655 -389.39655 0.00062200594 0.0062919309 0.0030094972 -0.0074354103 -389.39655 0 68500 -389.39655 -389.39655 -4.6773469e-07 -0.00012729853 3.8699017e-05 8.7196305e-05 -389.39655 0 68600 -389.39655 -389.39655 3.8068469e-09 -1.0669315e-07 -1.9093045e-08 1.3720673e-07 -389.39655 0 68643 -389.39655 -389.39655 -1.1923762e-08 2.7618976e-09 -3.8647588e-08 1.1440587e-10 -389.39655 0 Loop time of 0.609957 on 1 procs for 609 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396542052 -389.396550796 -389.396550796 Force two-norm initial, final = 0.030422 4.71918e-11 Force max component initial, final = 0.0239225 4.66079e-11 Final line search alpha, max atom move = 1 4.66079e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53342 | 0.53342 | 0.53342 | 0.0 | 87.45 Neigh | 0.0046158 | 0.0046158 | 0.0046158 | 0.0 | 0.76 Comm | 0.017026 | 0.017026 | 0.017026 | 0.0 | 2.79 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.11 Other | | 0.05412 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 68643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68643 -389.39205 -389.39205 12.673426 13.287734 4.5918727 20.140672 -389.39205 0 68700 -389.39206 -389.39206 0.07975555 0.31591171 -0.16300846 0.0863634 -389.39206 0 68800 -389.39206 -389.39206 0.024940984 0.02464548 0.0046340275 0.045543446 -389.39206 0 68900 -389.39206 -389.39206 0.010776099 0.010986696 0.011978678 0.0093629227 -389.39206 0 69000 -389.39206 -389.39206 2.6093692e-06 -0.0010113759 0.0011110579 -9.185393e-05 -389.39206 0 69100 -389.39206 -389.39206 -3.480011e-08 -3.8338053e-08 -1.9238218e-08 -4.6824058e-08 -389.39206 0 69123 -389.39206 -389.39206 -3.6680067e-08 -2.6389405e-08 -2.8265317e-08 -5.5385479e-08 -389.39206 0 Loop time of 0.477012 on 1 procs for 480 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 = -389.392046447 -389.392055597 -389.392055597 Force two-norm initial, final = 0.0309238 9.30851e-11 Force max component initial, final = 0.0242888 6.67925e-11 Final line search alpha, max atom move = 1 6.67925e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41553 | 0.41553 | 0.41553 | 0.0 | 87.11 Neigh | 0.0057061 | 0.0057061 | 0.0057061 | 0.0 | 1.20 Comm | 0.013265 | 0.013265 | 0.013265 | 0.0 | 2.78 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.10 Other | | 0.04193 | | | 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: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 69123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69123 -389.38752 -389.38752 12.815764 13.486719 4.5925274 20.368045 -389.38752 0 69200 -389.38753 -389.38753 0.74866185 1.1499537 1.7249015 -0.62886959 -389.38753 0 69300 -389.38753 -389.38753 0.52303402 0.083049059 1.0255199 0.46053312 -389.38753 0 69400 -389.38753 -389.38753 0.23752834 0.031225652 0.17717616 0.5041832 -389.38753 0 69500 -389.38753 -389.38753 0.00083093324 -0.00052273166 -0.00068083816 0.0036963696 -389.38753 0 69600 -389.38753 -389.38753 -9.7190825e-05 4.749842e-05 -0.00010479602 -0.00023427488 -389.38753 0 69700 -389.38753 -389.38753 -1.3585383e-07 4.2878045e-08 -7.1081196e-07 2.6037243e-07 -389.38753 0 69800 -389.38753 -389.38753 -3.4432608e-09 -1.2366094e-08 -4.7124556e-09 6.7487674e-09 -389.38753 0 69871 -389.38753 -389.38753 6.3921455e-09 5.8678557e-09 7.1119122e-09 6.1966685e-09 -389.38753 0 Loop time of 0.704441 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387519548 -389.387529052 -389.387529052 Force two-norm initial, final = 0.0313066 1.49735e-11 Force max component initial, final = 0.0245634 8.57708e-12 Final line search alpha, max atom move = 1 8.57708e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61744 | 0.61744 | 0.61744 | 0.0 | 87.65 Neigh | 0.0056579 | 0.0056579 | 0.0056579 | 0.0 | 0.80 Comm | 0.01956 | 0.01956 | 0.01956 | 0.0 | 2.78 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.11 Other | | 0.0609 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 69871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69871 -389.38298 -389.38298 12.904385 13.629777 4.5652978 20.518082 -389.38298 0 69900 -389.38299 -389.38299 0.055367561 -0.62942411 0.52815442 0.26737238 -389.38299 0 70000 -389.38299 -389.38299 -0.00071243498 0.032560311 -0.029818116 -0.0048795008 -389.38299 0 70100 -389.38299 -389.38299 -0.0022451019 -0.0020638156 -0.0021667255 -0.0025047644 -389.38299 0 70200 -389.38299 -389.38299 5.8088867e-07 -2.4110043e-07 5.8163808e-06 -3.8326143e-06 -389.38299 0 70300 -389.38299 -389.38299 2.1474765e-07 -1.0151656e-07 7.4592928e-07 -1.6975938e-10 -389.38299 0 70324 -389.38299 -389.38299 1.7405045e-08 1.326979e-08 2.2814616e-08 1.6130731e-08 -389.38299 0 Loop time of 0.431939 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382978992 -389.382988796 -389.382988796 Force two-norm initial, final = 0.0315669 4.13146e-11 Force max component initial, final = 0.0247448 2.75153e-11 Final line search alpha, max atom move = 1 2.75153e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37665 | 0.37665 | 0.37665 | 0.0 | 87.20 Neigh | 0.0047276 | 0.0047276 | 0.0047276 | 0.0 | 1.09 Comm | 0.012247 | 0.012247 | 0.012247 | 0.0 | 2.84 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.11 Other | | 0.03774 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 70324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70324 -389.37844 -389.37844 12.939132 13.714018 4.5104214 20.592956 -389.37844 0 70400 -389.37845 -389.37845 -0.88284797 -1.0607638 -0.88152312 -0.70625695 -389.37845 0 70500 -389.37845 -389.37845 -0.16454962 -0.26063437 -0.39105876 0.15804426 -389.37845 0 70600 -389.37845 -389.37845 -0.063184561 0.053120777 -0.26448813 0.021813672 -389.37845 0 70700 -389.37845 -389.37845 -0.054535617 -0.049659907 -0.060703823 -0.053243122 -389.37845 0 70800 -389.37845 -389.37845 -2.9621024e-05 -4.8322565e-05 -8.8534432e-05 4.7993926e-05 -389.37845 0 70900 -389.37845 -389.37845 -2.3824186e-07 1.0464379e-08 -3.9360002e-07 -3.3158993e-07 -389.37845 0 70930 -389.37845 -389.37845 -9.3358152e-10 6.6565112e-10 2.6337381e-10 -3.7297695e-09 -389.37845 0 Loop time of 0.602263 on 1 procs for 606 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 = -389.378441837 -389.378451879 -389.378451879 Force two-norm initial, final = 0.0317055 1.85451e-11 Force max component initial, final = 0.0248356 4.49818e-12 Final line search alpha, max atom move = 1 4.49818e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52522 | 0.52522 | 0.52522 | 0.0 | 87.21 Neigh | 0.0054069 | 0.0054069 | 0.0054069 | 0.0 | 0.90 Comm | 0.016923 | 0.016923 | 0.016923 | 0.0 | 2.81 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.11 Other | | 0.05395 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 70930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70930 -389.37392 -389.37392 12.917029 13.736844 4.4261072 20.588135 -389.37392 0 71000 -389.37393 -389.37393 -0.89115159 -0.076838339 -1.4127694 -1.183847 -389.37393 0 71100 -389.37393 -389.37393 -0.44898486 -0.71713504 -0.19730659 -0.43251294 -389.37393 0 71200 -389.37393 -389.37393 -0.19099058 -0.0037499405 -0.12287292 -0.44634888 -389.37393 0 71300 -389.37393 -389.37393 0.013874452 -0.03373569 0.077045976 -0.0016869302 -389.37393 0 71400 -389.37393 -389.37393 4.0976395e-06 1.420835e-05 -7.0849921e-06 5.1695609e-06 -389.37393 0 71500 -389.37393 -389.37393 -7.4070539e-07 -7.3510954e-07 -7.7060536e-07 -7.1640127e-07 -389.37393 0 71600 -389.37393 -389.37393 6.8083447e-10 -1.3075997e-10 6.0740051e-09 -3.9007417e-09 -389.37393 0 71654 -389.37393 -389.37393 5.2137431e-10 -1.2192978e-09 -4.3086167e-10 3.2142824e-09 -389.37393 0 Loop time of 0.693701 on 1 procs for 724 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 = -389.373924505 -389.373934727 -389.373934727 Force two-norm initial, final = 0.0317159 5.40166e-12 Force max component initial, final = 0.0248302 3.87657e-12 Final line search alpha, max atom move = 1 3.87657e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60774 | 0.60774 | 0.60774 | 0.0 | 87.61 Neigh | 0.0046563 | 0.0046563 | 0.0046563 | 0.0 | 0.67 Comm | 0.019396 | 0.019396 | 0.019396 | 0.0 | 2.80 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.11 Other | | 0.06103 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 71654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71654 -389.36944 -389.36944 12.835331 13.693723 4.311762 20.500509 -389.36944 0 71700 -389.36945 -389.36945 0.05884367 -0.19991894 0.30409625 0.072353697 -389.36945 0 71800 -389.36945 -389.36945 0.27974134 0.30716145 0.22456601 0.30749657 -389.36945 0 71900 -389.36945 -389.36945 0.059964364 -0.090773602 0.24507631 0.025590382 -389.36945 0 72000 -389.36945 -389.36945 0.015566857 0.046029513 -0.034069621 0.034740679 -389.36945 0 72100 -389.36945 -389.36945 0.00055269171 0.00059648778 0.00050235844 0.0005592289 -389.36945 0 72200 -389.36945 -389.36945 2.3041097e-07 2.1672313e-07 2.6336008e-07 2.111497e-07 -389.36945 0 72259 -389.36945 -389.36945 1.6057652e-08 1.5291697e-08 1.8455372e-08 1.4425887e-08 -389.36945 0 Loop time of 0.579364 on 1 procs for 605 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 = -389.369442768 -389.369453102 -389.369453102 Force two-norm initial, final = 0.0315923 3.58423e-11 Force max component initial, final = 0.024725 2.22592e-11 Final line search alpha, max atom move = 1 2.22592e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50667 | 0.50667 | 0.50667 | 0.0 | 87.45 Neigh | 0.0046835 | 0.0046835 | 0.0046835 | 0.0 | 0.81 Comm | 0.016224 | 0.016224 | 0.016224 | 0.0 | 2.80 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.10 Other | | 0.05106 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 72259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72259 -389.36501 -389.36501 12.696029 13.582007 4.1704452 20.335636 -389.36501 0 72300 -389.36502 -389.36502 0.82230495 0.89298875 1.5073262 0.066599883 -389.36502 0 72400 -389.36502 -389.36502 0.43435672 1.0637258 -0.17519202 0.41453636 -389.36502 0 72500 -389.36502 -389.36502 0.21183926 0.16565238 -0.030209651 0.50007505 -389.36502 0 72600 -389.36502 -389.36502 0.047263757 0.024146051 0.015255714 0.10238951 -389.36502 0 72700 -389.36502 -389.36502 0.012115535 0.0097376472 0.015303934 0.011305022 -389.36502 0 72751 -389.36502 -389.36502 -0.00069921266 -0.00080053009 -0.00058191745 -0.00071519045 -389.36502 0 Loop time of 0.487542 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 = -389.365011681 -389.365022065 -389.365022065 Force two-norm initial, final = 0.0313398 1.47459e-06 Force max component initial, final = 0.0245266 9.65517e-07 Final line search alpha, max atom move = 1 9.65517e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42433 | 0.42433 | 0.42433 | 0.0 | 87.04 Neigh | 0.0054953 | 0.0054953 | 0.0054953 | 0.0 | 1.13 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 2.83 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.10 Other | | 0.04334 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 72751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72751 -389.36065 -389.36065 12.493979 13.398505 3.9976817 20.08575 -389.36065 0 72800 -389.36066 -389.36066 -0.19203248 1.0730004 -0.92610197 -0.72299587 -389.36066 0 72900 -389.36066 -389.36066 -0.00081695158 0.030936764 0.014123901 -0.04751152 -389.36066 0 73000 -389.36066 -389.36066 -0.0011031725 -0.0012926202 -0.0009844212 -0.001032476 -389.36066 0 73100 -389.36066 -389.36066 -3.3699193e-07 -4.5787719e-06 -9.993217e-07 4.5671178e-06 -389.36066 0 73200 -389.36066 -389.36066 -1.8803159e-08 -1.496629e-08 -1.9722271e-08 -2.1720916e-08 -389.36066 0 73294 -389.36066 -389.36066 5.4841508e-09 4.9499628e-09 6.2792901e-09 5.2231994e-09 -389.36066 0 Loop time of 0.51791 on 1 procs for 543 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 = -389.360645574 -389.360655943 -389.360655943 Force two-norm initial, final = 0.0309481 1.20948e-11 Force max component initial, final = 0.0242257 7.57378e-12 Final line search alpha, max atom move = 1 7.57378e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45168 | 0.45168 | 0.45168 | 0.0 | 87.21 Neigh | 0.0059519 | 0.0059519 | 0.0059519 | 0.0 | 1.15 Comm | 0.014613 | 0.014613 | 0.014613 | 0.0 | 2.82 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.11 Other | | 0.045 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 73294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73294 -389.35636 -389.35636 12.231592 13.143331 3.7960766 19.755369 -389.35636 0 73300 -389.35637 -389.35637 -2.4662705 1.7063162 -0.27708951 -8.8280381 -389.35637 0 73400 -389.35637 -389.35637 0.021140469 0.029338326 0.022263189 0.011819893 -389.35637 0 73500 -389.35637 -389.35637 -0.004552784 -0.0049834647 -0.0034046505 -0.0052702368 -389.35637 0 73600 -389.35637 -389.35637 0.00072371181 0.00087090944 0.00063078981 0.00066943619 -389.35637 0 73700 -389.35637 -389.35637 3.0229494e-09 -2.8858153e-07 -1.8526123e-07 4.8291161e-07 -389.35637 0 73800 -389.35637 -389.35637 -2.9916754e-08 -6.5957191e-08 -1.3878172e-08 -9.9148996e-09 -389.35637 0 73865 -389.35637 -389.35637 2.4799195e-09 4.3783053e-09 9.2482016e-10 2.136633e-09 -389.35637 0 Loop time of 0.560753 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 = -389.356358015 -389.356368301 -389.356368301 Force two-norm initial, final = 0.0304226 7.03742e-12 Force max component initial, final = 0.0238276 5.28085e-12 Final line search alpha, max atom move = 1 5.28085e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48858 | 0.48858 | 0.48858 | 0.0 | 87.13 Neigh | 0.0070362 | 0.0070362 | 0.0070362 | 0.0 | 1.25 Comm | 0.015619 | 0.015619 | 0.015619 | 0.0 | 2.79 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.11 Other | | 0.04877 | | | 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: 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 = 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 : 73865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73865 -389.35216 -389.35216 11.918735 12.827057 3.5793253 19.349823 -389.35216 0 73900 -389.35217 -389.35217 -0.81566202 -1.3782439 -0.21674426 -0.85199792 -389.35217 0 74000 -389.35217 -389.35217 -0.46770674 -0.36041913 -0.81354052 -0.22916058 -389.35217 0 74100 -389.35217 -389.35217 -0.063188229 -0.10377831 -0.081484773 -0.0043016072 -389.35217 0 74200 -389.35217 -389.35217 -0.089174678 -0.14890924 0.0093774174 -0.12799221 -389.35217 0 74300 -389.35217 -389.35217 4.7546615e-06 -0.00029728723 -0.0033669565 0.0036785078 -389.35217 0 74400 -389.35217 -389.35217 -1.4276025e-08 2.6573213e-07 2.2962293e-07 -5.3818314e-07 -389.35217 0 74500 -389.35217 -389.35217 -6.8021783e-09 7.8058713e-10 -8.601886e-09 -1.2585236e-08 -389.35217 0 74509 -389.35217 -389.35217 -2.1988169e-08 -2.3807795e-08 -2.5598419e-08 -1.6558293e-08 -389.35217 0 Loop time of 0.641986 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352161809 -389.352171954 -389.352171954 Force two-norm initial, final = 0.0297792 5.38598e-11 Force max component initial, final = 0.0233389 3.08767e-11 Final line search alpha, max atom move = 1 3.08767e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56184 | 0.56184 | 0.56184 | 0.0 | 87.52 Neigh | 0.0048687 | 0.0048687 | 0.0048687 | 0.0 | 0.76 Comm | 0.017714 | 0.017714 | 0.017714 | 0.0 | 2.76 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.10 Other | | 0.05678 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 74509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74509 -389.34807 -389.34807 11.56516 12.46391 3.359246 18.872323 -389.34807 0 74600 -389.34808 -389.34808 0.33706584 0.75168967 0.37059881 -0.11109095 -389.34808 0 74700 -389.34808 -389.34808 0.40104897 0.3567759 0.060841455 0.78552956 -389.34808 0 74800 -389.34808 -389.34808 0.17015401 0.11964045 0.12707933 0.26374225 -389.34808 0 74900 -389.34808 -389.34808 -0.00018413026 -0.00037850435 -0.00085054309 0.00067665666 -389.34808 0 75000 -389.34808 -389.34808 5.9669371e-05 -7.9149338e-05 0.00017638859 8.1768862e-05 -389.34808 0 75100 -389.34808 -389.34808 7.7129226e-06 1.6237282e-05 1.4072244e-05 -7.1707578e-06 -389.34808 0 75200 -389.34808 -389.34808 7.551516e-09 1.4990228e-08 5.2649306e-09 2.3993896e-09 -389.34808 0 75300 -389.34808 -389.34808 6.5156637e-09 3.9767054e-09 5.2499513e-09 1.0320334e-08 -389.34808 0 75318 -389.34808 -389.34808 -6.5403281e-10 -1.1041043e-09 1.5134449e-09 -2.371439e-09 -389.34808 0 Loop time of 0.788146 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348069077 -389.348079029 -389.348079029 Force two-norm initial, final = 0.0290322 5.3671e-12 Force max component initial, final = 0.0227634 2.86037e-12 Final line search alpha, max atom move = 1 2.86037e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69124 | 0.69124 | 0.69124 | 0.0 | 87.70 Neigh | 0.0046086 | 0.0046086 | 0.0046086 | 0.0 | 0.58 Comm | 0.021789 | 0.021789 | 0.021789 | 0.0 | 2.76 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.10 Other | | 0.06954 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 75318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75318 -389.34409 -389.34409 11.178851 12.062485 3.1400182 18.334049 -389.34409 0 75400 -389.3441 -389.3441 -0.13610057 -0.14727325 0.12488014 -0.38590861 -389.3441 0 75500 -389.3441 -389.3441 -0.29947468 -0.29417628 -0.38257286 -0.22167491 -389.3441 0 75600 -389.3441 -389.3441 -0.032591764 -0.20667364 0.034486682 0.074411668 -389.3441 0 75700 -389.3441 -389.3441 -0.0086281127 -0.0037454441 -0.019832759 -0.0023061352 -389.3441 0 75775 -389.3441 -389.3441 3.9062935e-06 -0.00018222412 8.5110427e-05 0.00010883257 -389.3441 0 Loop time of 0.447375 on 1 procs for 457 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 = -389.344091301 -389.344101015 -389.344101015 Force two-norm initial, final = 0.0281991 3.56816e-07 Force max component initial, final = 0.0221145 2.19799e-07 Final line search alpha, max atom move = 1 2.19799e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39026 | 0.39026 | 0.39026 | 0.0 | 87.23 Neigh | 0.0049284 | 0.0049284 | 0.0049284 | 0.0 | 1.10 Comm | 0.012362 | 0.012362 | 0.012362 | 0.0 | 2.76 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.10 Other | | 0.03928 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75775 -389.34024 -389.34024 10.765801 11.626812 2.9249986 17.745594 -389.34024 0 75800 -389.34025 -389.34025 -0.29882669 -0.40107907 -0.50597398 0.010572977 -389.34025 0 75900 -389.34025 -389.34025 -0.10957871 -0.077756876 0.052215322 -0.30319459 -389.34025 0 76000 -389.34025 -389.34025 -0.025161628 0.13042891 -0.073406655 -0.13250714 -389.34025 0 76100 -389.34025 -389.34025 -0.056123239 -0.040691909 -0.049580286 -0.078097522 -389.34025 0 76200 -389.34025 -389.34025 0.0021822611 0.0025504986 0.00023145828 0.0037648263 -389.34025 0 76300 -389.34025 -389.34025 1.3372993e-05 1.5218014e-05 1.4295599e-05 1.0605366e-05 -389.34025 0 76400 -389.34025 -389.34025 -4.0060024e-08 -1.265175e-07 2.3848999e-09 3.9525274e-09 -389.34025 0 76500 -389.34025 -389.34025 1.6395124e-09 4.4263919e-09 -9.2073314e-11 5.8421858e-10 -389.34025 0 76600 -389.34025 -389.34025 -2.033045e-09 -1.0840974e-09 -7.4665198e-10 -4.2683858e-09 -389.34025 0 76603 -389.34025 -389.34025 2.2152625e-09 9.779908e-10 8.3198838e-10 4.8358085e-09 -389.34025 0 Loop time of 0.783576 on 1 procs for 828 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 = -389.340239367 -389.340248804 -389.340248804 Force two-norm initial, final = 0.027294 6.33958e-12 Force max component initial, final = 0.021405 5.83302e-12 Final line search alpha, max atom move = 1 5.83302e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68902 | 0.68902 | 0.68902 | 0.0 | 87.93 Neigh | 0.0038707 | 0.0038707 | 0.0038707 | 0.0 | 0.49 Comm | 0.021525 | 0.021525 | 0.021525 | 0.0 | 2.75 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.10 Other | | 0.06817 | | | 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: 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 = 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 : 76603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76603 -389.33652 -389.33652 10.327507 11.158711 2.7144317 17.10938 -389.33652 0 76700 -389.33653 -389.33653 0.01518364 -0.0073615457 0.010441288 0.042471178 -389.33653 0 76800 -389.33653 -389.33653 0.0087144237 0.0051664566 0.0075375838 0.013439231 -389.33653 0 76900 -389.33653 -389.33653 0.0094186847 0.005950167 0.018616499 0.0036893882 -389.33653 0 77000 -389.33653 -389.33653 8.7322796e-06 2.6795306e-06 1.8502009e-06 2.1667107e-05 -389.33653 0 77100 -389.33653 -389.33653 2.8167246e-09 -2.154337e-08 2.3188351e-08 6.8051932e-09 -389.33653 0 77170 -389.33653 -389.33653 1.1247742e-08 -6.0041246e-10 3.0404832e-08 3.9388069e-09 -389.33653 0 Loop time of 0.575063 on 1 procs for 567 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 = -389.336523565 -389.336532696 -389.336532696 Force two-norm initial, final = 0.026321 3.74444e-11 Force max component initial, final = 0.020638 3.66765e-11 Final line search alpha, max atom move = 1 3.66765e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50334 | 0.50334 | 0.50334 | 0.0 | 87.53 Neigh | 0.0038066 | 0.0038066 | 0.0038066 | 0.0 | 0.66 Comm | 0.015882 | 0.015882 | 0.015882 | 0.0 | 2.76 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.10 Other | | 0.05137 | | | 8.93 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: 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 = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77170 -389.33295 -389.33295 9.8641606 10.657704 2.5091281 16.42565 -389.33295 0 77200 -389.33296 -389.33296 0.0335287 0.62139321 0.07415596 -0.59496307 -389.33296 0 77300 -389.33296 -389.33296 -0.061765427 -0.086372141 -0.042095911 -0.056828228 -389.33296 0 77400 -389.33296 -389.33296 -0.00098817161 -0.0014670539 0.00021138385 -0.0017088448 -389.33296 0 77439 -389.33296 -389.33296 0.0012407455 0.0024561515 -0.00022063361 0.0014867187 -389.33296 0 Loop time of 0.26657 on 1 procs for 269 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 = -389.332953602 -389.332962397 -389.332962397 Force two-norm initial, final = 0.0252806 3.99048e-06 Force max component initial, final = 0.0198135 2.96275e-06 Final line search alpha, max atom move = 1 2.96275e-06 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2319 | 0.2319 | 0.2319 | 0.0 | 86.99 Neigh | 0.0036869 | 0.0036869 | 0.0036869 | 0.0 | 1.38 Comm | 0.0075672 | 0.0075672 | 0.0075672 | 0.0 | 2.84 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.02 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.09 Other | | 0.02312 | | | 8.67 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: 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 : 77439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77439 -389.32954 -389.32954 9.3784847 10.128629 2.3084136 15.698412 -389.32954 0 77500 -389.32955 -389.32955 -0.24121231 -0.2474887 -0.33673705 -0.1394112 -389.32955 0 77600 -389.32955 -389.32955 -0.0042435412 0.029616485 -0.022432208 -0.019914901 -389.32955 0 77700 -389.32955 -389.32955 0.00030781496 0.0014496117 0.00062594462 -0.0011521114 -389.32955 0 77800 -389.32955 -389.32955 1.7388029e-07 7.8763299e-06 -1.0008953e-05 2.6542639e-06 -389.32955 0 77876 -389.32955 -389.32955 3.4108206e-09 1.9162679e-08 -5.5320129e-08 4.6389912e-08 -389.32955 0 Loop time of 0.442699 on 1 procs for 437 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 = -389.329538581 -389.329547016 -389.329547016 Force two-norm initial, final = 0.0241805 1.03171e-10 Force max component initial, final = 0.0189366 6.6733e-11 Final line search alpha, max atom move = 1 6.6733e-11 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38684 | 0.38684 | 0.38684 | 0.0 | 87.38 Neigh | 0.0037398 | 0.0037398 | 0.0037398 | 0.0 | 0.84 Comm | 0.012329 | 0.012329 | 0.012329 | 0.0 | 2.78 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.10 Other | | 0.03925 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77876 -389.32629 -389.32629 8.8677951 9.5655979 2.1133795 14.924408 -389.32629 0 77900 -389.32629 -389.32629 -0.031368642 0.40952628 0.12165094 -0.62528314 -389.32629 0 78000 -389.3263 -389.3263 0.067781883 -0.016493344 0.16143913 0.058399858 -389.3263 0 78100 -389.3263 -389.3263 0.004581984 0.024084993 -0.0067360553 -0.003602986 -389.3263 0 78200 -389.3263 -389.3263 0.0087331268 0.014842023 0.0084143337 0.0029430233 -389.3263 0 78300 -389.3263 -389.3263 -2.1063413e-07 -1.6682189e-05 1.8045465e-05 -1.9951776e-06 -389.3263 0 78326 -389.3263 -389.3263 1.1711339e-06 -8.0743139e-08 6.6639004e-06 -3.0697555e-06 -389.3263 0 Loop time of 0.418082 on 1 procs for 450 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 = -389.326287015 -389.326295075 -389.326295075 Force two-norm initial, final = 0.0230154 9.53528e-09 Force max component initial, final = 0.0180032 8.0388e-09 Final line search alpha, max atom move = 1 8.0388e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36755 | 0.36755 | 0.36755 | 0.0 | 87.91 Neigh | 0.0022988 | 0.0022988 | 0.0022988 | 0.0 | 0.55 Comm | 0.011455 | 0.011455 | 0.011455 | 0.0 | 2.74 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.10 Other | | 0.03625 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 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 : 78326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78326 -389.32321 -389.32321 8.3360765 8.9753405 1.9231278 14.109761 -389.32321 0 78400 -389.32321 -389.32321 0.039903301 0.018839441 0.03312295 0.067747512 -389.32321 0 78500 -389.32321 -389.32321 -0.0082302603 -0.017802607 -0.0052812767 -0.0016068973 -389.32321 0 78600 -389.32321 -389.32321 -0.0009089529 -0.00047391097 -0.00078364818 -0.0014692995 -389.32321 0 78700 -389.32321 -389.32321 -8.6525109e-06 -9.7006647e-06 -5.5136628e-06 -1.0743205e-05 -389.32321 0 78705 -389.32321 -389.32321 -6.4894486e-05 -9.8597584e-05 -2.979961e-05 -6.6286266e-05 -389.32321 0 Loop time of 0.398446 on 1 procs for 379 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 = -389.323206833 -389.323214507 -389.323214507 Force two-norm initial, final = 0.0217961 2.26881e-07 Force max component initial, final = 0.0170207 1.18939e-07 Final line search alpha, max atom move = 1 1.18939e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34663 | 0.34663 | 0.34663 | 0.0 | 86.99 Neigh | 0.0043504 | 0.0043504 | 0.0043504 | 0.0 | 1.09 Comm | 0.011144 | 0.011144 | 0.011144 | 0.0 | 2.80 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.10 Other | | 0.03584 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 78705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78705 -389.32031 -389.32031 7.7833306 8.3575269 1.7370299 13.255435 -389.32031 0 78800 -389.32031 -389.32031 -0.1750946 -0.097990961 -0.13165522 -0.29563761 -389.32031 0 78900 -389.32031 -389.32031 -0.32339992 -0.58774299 -0.33737326 -0.045083519 -389.32031 0 79000 -389.32031 -389.32031 -0.18074609 -0.31250359 -0.082196746 -0.14753794 -389.32031 0 79100 -389.32031 -389.32031 0.0018991604 0.013219926 -0.012398412 0.0048759672 -389.32031 0 79200 -389.32031 -389.32031 -6.9225038e-05 -0.00073862278 0.00066511843 -0.00013417076 -389.32031 0 79300 -389.32031 -389.32031 -4.251079e-06 1.7639707e-05 -2.8458392e-05 -1.9345522e-06 -389.32031 0 79400 -389.32031 -389.32031 1.3475151e-08 1.2312424e-07 2.3752032e-07 -3.2021911e-07 -389.32031 0 79500 -389.32031 -389.32031 -1.4480581e-08 -3.731935e-08 -6.7786525e-09 6.5626012e-10 -389.32031 0 79516 -389.32031 -389.32031 -9.4170773e-09 -2.9688765e-09 -1.4087428e-08 -1.1194927e-08 -389.32031 0 Loop time of 0.776358 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.320305385 -389.320312667 -389.320312667 Force two-norm initial, final = 0.0205251 2.7862e-11 Force max component initial, final = 0.0159903 1.69943e-11 Final line search alpha, max atom move = 1 1.69943e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68332 | 0.68332 | 0.68332 | 0.0 | 88.02 Neigh | 0.0027289 | 0.0027289 | 0.0027289 | 0.0 | 0.35 Comm | 0.021202 | 0.021202 | 0.021202 | 0.0 | 2.73 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.11 Other | | 0.06809 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 79516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79516 -389.31759 -389.31759 7.2114237 7.7155855 1.555262 12.363424 -389.31759 0 79600 -389.3176 -389.3176 0.16459601 0.10344108 0.21361841 0.17672855 -389.3176 0 79700 -389.3176 -389.3176 0.017021793 0.0018165357 0.027478855 0.021769988 -389.3176 0 79800 -389.3176 -389.3176 0.00081680784 0.0023139769 -0.0020212275 0.0021576741 -389.3176 0 79900 -389.3176 -389.3176 1.5781728e-05 6.1655196e-06 8.9410483e-06 3.2238615e-05 -389.3176 0 80000 -389.3176 -389.3176 -1.3985052e-07 -5.8926703e-06 5.2585561e-06 2.1456266e-07 -389.3176 0 80100 -389.3176 -389.3176 9.493825e-09 7.0957542e-08 -4.0648463e-08 -1.8276046e-09 -389.3176 0 80198 -389.3176 -389.3176 -2.3734111e-09 -2.849983e-09 -4.099889e-09 -1.7036136e-10 -389.3176 0 Loop time of 0.680404 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317589446 -389.317596335 -389.317596335 Force two-norm initial, final = 0.0192088 6.60205e-12 Force max component initial, final = 0.0149144 4.94594e-12 Final line search alpha, max atom move = 1 4.94594e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59815 | 0.59815 | 0.59815 | 0.0 | 87.91 Neigh | 0.0022686 | 0.0022686 | 0.0022686 | 0.0 | 0.33 Comm | 0.018792 | 0.018792 | 0.018792 | 0.0 | 2.76 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.10 Other | | 0.06036 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 80198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80198 -389.31507 -389.31507 6.6205196 7.0492361 1.3770441 11.435279 -389.31507 0 80200 -389.31507 -389.31507 -0.50146498 -0.59029143 4.2100752 -5.1241788 -389.31507 0 80300 -389.31507 -389.31507 -0.13248337 -0.050285853 -0.23800288 -0.10916138 -389.31507 0 80400 -389.31507 -389.31507 -0.050236526 0.093834232 -0.18883075 -0.055713054 -389.31507 0 80500 -389.31507 -389.31507 -0.0366678 -0.02911353 -0.054234912 -0.026654957 -389.31507 0 80600 -389.31507 -389.31507 -0.00051699501 -0.0003742751 -0.00058861356 -0.00058809638 -389.31507 0 80700 -389.31507 -389.31507 -5.3226252e-06 -5.1331135e-06 -5.5716951e-06 -5.2630669e-06 -389.31507 0 80800 -389.31507 -389.31507 -1.2563486e-09 -6.7053459e-10 9.9384103e-09 -1.3036922e-08 -389.31507 0 80863 -389.31507 -389.31507 1.869526e-09 1.5478469e-09 7.1606877e-09 -3.0999567e-09 -389.31507 0 Loop time of 0.648289 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.315065224 -389.315071726 -389.315071726 Force two-norm initial, final = 0.0178512 1.15764e-11 Force max component initial, final = 0.0137949 8.63845e-12 Final line search alpha, max atom move = 1 8.63845e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56974 | 0.56974 | 0.56974 | 0.0 | 87.88 Neigh | 0.002732 | 0.002732 | 0.002732 | 0.0 | 0.42 Comm | 0.017786 | 0.017786 | 0.017786 | 0.0 | 2.74 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.10 Other | | 0.0572 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 80863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80863 -389.31274 -389.31274 6.0132566 6.3612565 1.2029457 10.475568 -389.31274 0 80900 -389.31274 -389.31274 0.36393489 -0.25148667 -0.015153595 1.3584449 -389.31274 0 81000 -389.31274 -389.31274 -0.04901145 -0.050984228 -0.052346871 -0.043703249 -389.31274 0 81100 -389.31274 -389.31274 0.00027351461 -0.00070383708 -0.0024954821 0.004019863 -389.31274 0 81200 -389.31274 -389.31274 -4.9000257e-05 -5.4750742e-05 -7.564835e-05 -1.6601678e-05 -389.31274 0 81300 -389.31274 -389.31274 -1.2090731e-08 6.3584703e-09 -3.4153004e-09 -3.9215362e-08 -389.31274 0 81322 -389.31274 -389.31274 -1.811057e-08 -6.195761e-09 -1.5940493e-08 -3.2195454e-08 -389.31274 0 Loop time of 0.465672 on 1 procs for 459 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 = -389.312738371 -389.312744498 -389.312744498 Force two-norm initial, final = 0.0164625 5.79107e-11 Force max component initial, final = 0.0126373 3.88391e-11 Final line search alpha, max atom move = 1 3.88391e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40763 | 0.40763 | 0.40763 | 0.0 | 87.54 Neigh | 0.0031352 | 0.0031352 | 0.0031352 | 0.0 | 0.67 Comm | 0.01293 | 0.01293 | 0.01293 | 0.0 | 2.78 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.11 Other | | 0.04137 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 81322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81322 -389.31061 -389.31061 5.3909057 5.6525606 1.0328681 9.4872886 -389.31061 0 81400 -389.31062 -389.31062 0.57685122 -0.14323051 0.60500364 1.2687805 -389.31062 0 81500 -389.31062 -389.31062 0.081393222 0.26202693 0.086934336 -0.1047816 -389.31062 0 81600 -389.31062 -389.31062 0.081107451 0.046052358 0.10358197 0.093688021 -389.31062 0 81700 -389.31062 -389.31062 0.0059528141 0.0060105558 0.0057545906 0.0060932958 -389.31062 0 81800 -389.31062 -389.31062 3.9617983e-06 -4.346852e-05 9.3348112e-06 4.6019103e-05 -389.31062 0 81900 -389.31062 -389.31062 -8.0975536e-08 -6.7722939e-08 -9.8288776e-08 -7.6914892e-08 -389.31062 0 81957 -389.31062 -389.31062 5.7473114e-08 6.5936688e-08 4.6558098e-08 5.9924555e-08 -389.31062 0 Loop time of 0.627653 on 1 procs for 635 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 = -389.310613988 -389.310619758 -389.310619758 Force two-norm initial, final = 0.0150515 1.21399e-10 Force max component initial, final = 0.0114452 7.95441e-11 Final line search alpha, max atom move = 1 7.95441e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5506 | 0.5506 | 0.5506 | 0.0 | 87.72 Neigh | 0.0033584 | 0.0033584 | 0.0033584 | 0.0 | 0.54 Comm | 0.017454 | 0.017454 | 0.017454 | 0.0 | 2.78 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.10 Other | | 0.0555 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 81957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81957 -389.3087 -389.3087 4.755108 4.9256933 0.86615072 8.47348 -389.3087 0 82000 -389.3087 -389.3087 -0.032733785 0.38877299 -0.21142276 -0.27555159 -389.3087 0 82100 -389.3087 -389.3087 0.015729087 -0.010908771 0.091562366 -0.033466335 -389.3087 0 82187 -389.3087 -389.3087 0.021220709 0.026179984 0.022169595 0.015312549 -389.3087 0 Loop time of 0.224749 on 1 procs for 230 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308696637 -389.308702071 -389.308702071 Force two-norm initial, final = 0.0136305 4.7179e-05 Force max component initial, final = 0.0102222 3.1583e-05 Final line search alpha, max atom move = 1 3.1583e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19687 | 0.19687 | 0.19687 | 0.0 | 87.60 Neigh | 0.0018053 | 0.0018053 | 0.0018053 | 0.0 | 0.80 Comm | 0.0061517 | 0.0061517 | 0.0061517 | 0.0 | 2.74 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.11 Other | | 0.01964 | | | 8.74 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: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 82187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82187 -389.30699 -389.30699 4.1289913 4.2101244 0.72458174 7.4522678 -389.30699 0 82200 -389.307 -389.307 -1.7511919 -1.7481694 -3.2738771 -0.23152924 -389.307 0 82300 -389.307 -389.307 0.058815435 0.065359142 0.038598215 0.072488948 -389.307 0 82400 -389.307 -389.307 0.00040533992 -0.0035606487 0.00040086415 0.0043758043 -389.307 0 82500 -389.307 -389.307 0.00029556419 0.0014966137 0.00042952837 -0.0010394495 -389.307 0 82600 -389.307 -389.307 1.4207037e-05 1.4000944e-05 1.4505106e-05 1.411506e-05 -389.307 0 82700 -389.307 -389.307 -2.3229257e-09 8.3497833e-09 -1.116492e-08 -4.1536407e-09 -389.307 0 82736 -389.307 -389.307 -1.0783308e-08 -7.403225e-09 -6.8664931e-09 -1.8080206e-08 -389.307 0 Loop time of 0.552135 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306990335 -389.306995471 -389.306995471 Force two-norm initial, final = 0.0122448 2.52443e-11 Force max component initial, final = 0.00899031 2.18117e-11 Final line search alpha, max atom move = 1 2.18117e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48577 | 0.48577 | 0.48577 | 0.0 | 87.98 Neigh | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 0.28 Comm | 0.015133 | 0.015133 | 0.015133 | 0.0 | 2.74 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.10 Other | | 0.04901 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 82736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82736 -389.3055 -389.3055 3.4487487 3.4265297 0.54043669 6.3792798 -389.3055 0 82800 -389.3055 -389.3055 0.14737521 0.16659732 0.13729874 0.13822956 -389.3055 0 82900 -389.3055 -389.3055 -0.0042652206 -0.0038282778 -0.0058798728 -0.003087511 -389.3055 0 83000 -389.3055 -389.3055 2.434477e-05 -6.8780935e-05 3.7714932e-05 0.00010410031 -389.3055 0 83100 -389.3055 -389.3055 -2.5236983e-07 7.4233204e-07 -1.7981197e-06 2.9867821e-07 -389.3055 0 83200 -389.3055 -389.3055 6.9381353e-08 6.5687821e-08 7.4678063e-08 6.7778176e-08 -389.3055 0 83278 -389.3055 -389.3055 -3.5195279e-08 -2.4466004e-08 -3.2099378e-08 -4.9020456e-08 -389.3055 0 Loop time of 0.526259 on 1 procs for 542 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305498613 -389.305503465 -389.305503465 Force two-norm initial, final = 0.0108242 7.85652e-11 Force max component initial, final = 0.00769592 5.91378e-11 Final line search alpha, max atom move = 1 5.91378e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46364 | 0.46364 | 0.46364 | 0.0 | 88.10 Neigh | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 0.30 Comm | 0.0144 | 0.0144 | 0.0144 | 0.0 | 2.74 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.11 Other | | 0.04596 | | | 8.73 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: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 83278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83278 -389.30422 -389.30422 2.7833174 2.6597254 0.38434022 5.3058865 -389.30422 0 83300 -389.30423 -389.30423 0.27176003 0.35838222 0.25824125 0.19865661 -389.30423 0 83400 -389.30423 -389.30423 0.0061414694 0.0094165916 0.0075997534 0.0014080631 -389.30423 0 83500 -389.30423 -389.30423 0.046747754 0.043176917 0.05720674 0.039859605 -389.30423 0 83600 -389.30423 -389.30423 0.0015425787 -0.0037318969 0.0056347764 0.0027248568 -389.30423 0 83700 -389.30423 -389.30423 -8.3452023e-05 0.00033559707 0.00014079874 -0.00072675188 -389.30423 0 83800 -389.30423 -389.30423 -2.062292e-08 2.2732465e-08 -7.7691898e-08 -6.9093276e-09 -389.30423 0 83850 -389.30423 -389.30423 -3.1584662e-09 -7.1215786e-10 -3.3661223e-09 -5.3971184e-09 -389.30423 0 Loop time of 0.569493 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304224428 -389.304229042 -389.304229042 Force two-norm initial, final = 0.00949229 9.9056e-12 Force max component initial, final = 0.00640102 6.51106e-12 Final line search alpha, max atom move = 1 6.51106e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50171 | 0.50171 | 0.50171 | 0.0 | 88.10 Neigh | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.21 Comm | 0.015569 | 0.015569 | 0.015569 | 0.0 | 2.73 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.10 Other | | 0.05033 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 83850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83850 -389.30317 -389.30317 2.1130076 1.8841376 0.23478116 4.220104 -389.30317 0 83900 -389.30317 -389.30317 0.018538668 0.21869586 -0.091156698 -0.071923154 -389.30317 0 84000 -389.30317 -389.30317 0.077275363 0.053633415 0.083790441 0.094402234 -389.30317 0 84100 -389.30317 -389.30317 -0.0045164967 -0.0093524535 -0.0060276 0.0018305635 -389.30317 0 84200 -389.30317 -389.30317 -0.0015916316 -0.0031532737 -0.0016875154 6.5894284e-05 -389.30317 0 84300 -389.30317 -389.30317 -3.3473471e-06 -0.00010500347 8.3802166e-05 1.1159258e-05 -389.30317 0 84400 -389.30317 -389.30317 -9.4725797e-08 -9.2427316e-08 -1.0151455e-07 -9.0235522e-08 -389.30317 0 84466 -389.30317 -389.30317 2.5010438e-09 2.872064e-09 1.6606153e-09 2.970452e-09 -389.30317 0 Loop time of 0.596668 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303170256 -389.303174673 -389.303174673 Force two-norm initial, final = 0.00826486 6.73167e-12 Force max component initial, final = 0.00509115 3.58355e-12 Final line search alpha, max atom move = 1 3.58355e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52463 | 0.52463 | 0.52463 | 0.0 | 87.93 Neigh | 0.0027215 | 0.0027215 | 0.0027215 | 0.0 | 0.46 Comm | 0.016339 | 0.016339 | 0.016339 | 0.0 | 2.74 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.11 Other | | 0.05221 | | | 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: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 84466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84466 -389.30234 -389.30234 1.4380115 1.1015801 0.090159321 3.1222949 -389.30234 0 84500 -389.30234 -389.30234 -0.11316106 -0.22211717 -0.095541121 -0.021824883 -389.30234 0 84600 -389.30234 -389.30234 -0.043170066 -0.2238011 -0.023885353 0.11817625 -389.30234 0 84700 -389.30234 -389.30234 -0.018095158 -0.0014123671 0.0010956449 -0.053968752 -389.30234 0 84800 -389.30234 -389.30234 -0.016130894 -0.01304284 -0.016285935 -0.019063906 -389.30234 0 84900 -389.30234 -389.30234 -4.2385375e-05 3.8182733e-05 -3.1533031e-05 -0.00013380583 -389.30234 0 85000 -389.30234 -389.30234 -1.7919521e-07 -1.695765e-07 -2.0395495e-07 -1.6405417e-07 -389.30234 0 85100 -389.30234 -389.30234 -5.559301e-09 1.1219185e-08 -3.1073391e-09 -2.4789749e-08 -389.30234 0 85140 -389.30234 -389.30234 2.8847342e-10 5.6583624e-10 1.6633307e-09 -1.3637467e-09 -389.30234 0 Loop time of 0.702683 on 1 procs for 674 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 = -389.30233805 -389.302342311 -389.302342311 Force two-norm initial, final = 0.00720911 3.11077e-12 Force max component initial, final = 0.00376676 2.00666e-12 Final line search alpha, max atom move = 1 2.00666e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61626 | 0.61626 | 0.61626 | 0.0 | 87.70 Neigh | 0.0023832 | 0.0023832 | 0.0023832 | 0.0 | 0.34 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 2.74 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.10 Other | | 0.06391 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 85140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85140 -389.30173 -389.30173 0.76081209 0.31538999 -0.050492055 2.0175383 -389.30173 0 85200 -389.30173 -389.30173 0.015929249 0.065279468 -0.03712428 0.01963256 -389.30173 0 85300 -389.30173 -389.30173 0.061434172 0.033815524 0.15959106 -0.009104066 -389.30173 0 85367 -389.30173 -389.30173 -0.008248257 -0.028627608 -0.0022588892 0.0061417261 -389.30173 0 Loop time of 0.231845 on 1 procs for 227 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 = -389.301729255 -389.301733406 -389.301733406 Force two-norm initial, final = 0.00642649 4.56588e-05 Force max component initial, final = 0.00243397 3.45366e-05 Final line search alpha, max atom move = 1 3.45366e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20087 | 0.20087 | 0.20087 | 0.0 | 86.64 Neigh | 0.0035441 | 0.0035441 | 0.0035441 | 0.0 | 1.53 Comm | 0.0064471 | 0.0064471 | 0.0064471 | 0.0 | 2.78 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.10 Other | | 0.02071 | | | 8.93 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: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 85367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85367 -389.30134 -389.30134 0.074814648 -0.50088636 -0.19060194 0.91593224 -389.30134 0 85400 -389.30135 -389.30135 -0.11695181 -0.039850456 -0.084160597 -0.22684438 -389.30135 0 85500 -389.30135 -389.30135 -4.9678103e-05 -0.0005974815 0.00014219909 0.0003062481 -389.30135 0 85600 -389.30135 -389.30135 0.00027189277 0.00028851919 0.00020684146 0.00032031767 -389.30135 0 85700 -389.30135 -389.30135 6.3428126e-07 2.1127048e-05 -3.1861655e-06 -1.6038039e-05 -389.30135 0 85800 -389.30135 -389.30135 4.3098231e-10 8.6127289e-09 -8.0569808e-09 7.3719884e-10 -389.30135 0 85823 -389.30135 -389.30135 4.3776538e-08 4.3562635e-08 6.6797853e-08 2.0969126e-08 -389.30135 0 Loop time of 0.439349 on 1 procs for 456 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 = -389.301344816 -389.301348899 -389.301348899 Force two-norm initial, final = 0.0060409 1.01917e-10 Force max component initial, final = 0.00156688 8.05855e-11 Final line search alpha, max atom move = 1 8.05855e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38844 | 0.38844 | 0.38844 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011934 | 0.011934 | 0.011934 | 0.0 | 2.72 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.10 Other | | 0.03842 | | | 8.74 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: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85823 -389.30119 -389.30119 -0.5959044 -1.260463 -0.32547095 -0.20177922 -389.30119 0 85900 -389.30119 -389.30119 0.1059822 -0.14085016 0.057944638 0.40085212 -389.30119 0 86000 -389.30119 -389.30119 0.026010208 0.028035044 0.033461627 0.016533954 -389.30119 0 86100 -389.30119 -389.30119 0.00047802273 0.0018311008 0.00062436759 -0.0010214002 -389.30119 0 86200 -389.30119 -389.30119 -3.0131333e-06 -1.9128455e-05 2.4578399e-05 -1.4489344e-05 -389.30119 0 86300 -389.30119 -389.30119 -6.9135934e-09 -9.836052e-09 7.6776153e-09 -1.8582343e-08 -389.30119 0 86400 -389.30119 -389.30119 2.7765019e-08 4.8610402e-08 1.1368304e-09 3.3547824e-08 -389.30119 0 86415 -389.30119 -389.30119 1.6409083e-09 1.5856236e-09 1.8431278e-09 1.4939733e-09 -389.30119 0 Loop time of 0.570956 on 1 procs for 592 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 = -389.301185159 -389.301189231 -389.301189231 Force two-norm initial, final = 0.00610751 4.66365e-12 Force max component initial, final = 0.00154306 2.22356e-12 Final line search alpha, max atom move = 1 2.22356e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5035 | 0.5035 | 0.5035 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016136 | 0.016136 | 0.016136 | 0.0 | 2.83 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.11 Other | | 0.05057 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86415 -389.30125 -389.30125 -1.272359 -2.0454839 -0.46240842 -1.3091846 -389.30125 0 86500 -389.30125 -389.30125 0.016849375 -0.0053665245 0.037034596 0.018880054 -389.30125 0 86581 -389.30125 -389.30125 -8.8817623e-05 0.0002326817 -6.6593465e-05 -0.0004325411 -389.30125 0 Loop time of 0.182539 on 1 procs for 166 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 = -389.301250238 -389.301254342 -389.301254342 Force two-norm initial, final = 0.0066334 1.64444e-06 Force max component initial, final = 0.00246768 5.21819e-07 Final line search alpha, max atom move = 1 5.21819e-07 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16025 | 0.16025 | 0.16025 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050464 | 0.0050464 | 0.0050464 | 0.0 | 2.76 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.10 Other | | 0.01702 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86581 -389.30154 -389.30154 -1.9469405 -2.8259033 -0.60122583 -2.4136922 -389.30154 0 86600 -389.30154 -389.30154 0.097961962 0.11434753 0.076487099 0.10305126 -389.30154 0 86700 -389.30154 -389.30154 -0.0012510057 -0.038334463 0.049359724 -0.014778277 -389.30154 0 86800 -389.30154 -389.30154 0.0040018765 0.0045914572 0.0031600522 0.0042541203 -389.30154 0 86900 -389.30154 -389.30154 -7.8499201e-06 6.176913e-06 -3.77485e-07 -2.9349188e-05 -389.30154 0 87000 -389.30154 -389.30154 -2.2745134e-08 -3.5780113e-07 2.1744803e-07 7.2117695e-08 -389.30154 0 87083 -389.30154 -389.30154 6.0543371e-10 1.5102686e-09 -1.067382e-11 3.1670638e-10 -389.30154 0 Loop time of 0.499641 on 1 procs for 502 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 = -389.301539489 -389.301543671 -389.301543671 Force two-norm initial, final = 0.00751203 2.09794e-12 Force max component initial, final = 0.00340917 1.82199e-12 Final line search alpha, max atom move = 1 1.82199e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43988 | 0.43988 | 0.43988 | 0.0 | 88.04 Neigh | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.15 Comm | 0.013605 | 0.013605 | 0.013605 | 0.0 | 2.72 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.10 Other | | 0.04477 | | | 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: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 87083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87083 -389.30205 -389.30205 -2.6172477 -3.5998574 -0.74266525 -3.5092205 -389.30205 0 87100 -389.30206 -389.30206 -0.18708119 0.18956831 -0.14267226 -0.60813963 -389.30206 0 87200 -389.30206 -389.30206 -0.085321471 -0.081699398 -0.076952688 -0.097312327 -389.30206 0 87300 -389.30206 -389.30206 0.034349067 0.01851316 0.01801482 0.06651922 -389.30206 0 87400 -389.30206 -389.30206 -0.00063832577 -0.0025716441 -0.0029298684 0.0035865352 -389.30206 0 87420 -389.30206 -389.30206 8.0804894e-05 0.00065410794 -0.0001635444 -0.00024814886 -389.30206 0 Loop time of 0.316332 on 1 procs for 337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302051843 -389.302056151 -389.302056151 Force two-norm initial, final = 0.00862858 1.08196e-06 Force max component initial, final = 0.00434285 7.89113e-07 Final line search alpha, max atom move = 1 7.89113e-07 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27886 | 0.27886 | 0.27886 | 0.0 | 88.16 Neigh | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.25 Comm | 0.0086565 | 0.0086565 | 0.0086565 | 0.0 | 2.74 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.10 Other | | 0.02763 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 87420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87420 -389.30279 -389.30279 -3.2821439 -4.3633766 -0.88867967 -4.5943754 -389.30279 0 87500 -389.30279 -389.30279 0.023395836 -0.057356887 0.0037385473 0.12380585 -389.30279 0 87600 -389.30279 -389.30279 0.0031940156 0.011739077 -0.011985178 0.0098281482 -389.30279 0 87700 -389.30279 -389.30279 -2.5631011e-05 0.0039862486 -0.004376046 0.00031290438 -389.30279 0 87752 -389.30279 -389.30279 0.00044726105 -8.1487174e-05 0.00066141049 0.00076185983 -389.30279 0 Loop time of 0.314564 on 1 procs for 332 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 = -389.302785733 -389.302790209 -389.302790209 Force two-norm initial, final = 0.0098918 1.27923e-06 Force max component initial, final = 0.00554261 9.19098e-07 Final line search alpha, max atom move = 1 9.19098e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27695 | 0.27695 | 0.27695 | 0.0 | 88.04 Neigh | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.37 Comm | 0.0086379 | 0.0086379 | 0.0086379 | 0.0 | 2.75 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.10 Other | | 0.02745 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 87752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87752 -389.30374 -389.30374 -3.9409811 -5.1176682 -1.0394368 -5.6658382 -389.30374 0 87800 -389.30374 -389.30374 0.022125751 -0.071307168 0.21190622 -0.0742218 -389.30374 0 87900 -389.30374 -389.30374 0.0026611893 0.0048104624 0.001715535 0.0014575705 -389.30374 0 88000 -389.30374 -389.30374 -0.0086784539 -0.0077707325 -0.0066459978 -0.011618632 -389.30374 0 88100 -389.30374 -389.30374 0.00014489828 0.00031444499 0.00028767362 -0.00016742376 -389.30374 0 88200 -389.30374 -389.30374 5.5626809e-08 5.3427338e-08 5.9343979e-08 5.4109111e-08 -389.30374 0 88300 -389.30374 -389.30374 1.880895e-10 -2.2519956e-08 2.3582947e-08 -4.9872238e-10 -389.30374 0 88400 -389.30374 -389.30374 1.4497648e-08 7.7897364e-09 1.6722856e-08 1.8980352e-08 -389.30374 0 88418 -389.30374 -389.30374 9.7057977e-09 6.1638075e-09 7.4956248e-09 1.5457961e-08 -389.30374 0 Loop time of 0.634321 on 1 procs for 666 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 = -389.303739074 -389.30374376 -389.30374376 Force two-norm initial, final = 0.0112429 2.59902e-11 Force max component initial, final = 0.00683516 1.86482e-11 Final line search alpha, max atom move = 1 1.86482e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55935 | 0.55935 | 0.55935 | 0.0 | 88.18 Neigh | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.19 Comm | 0.017239 | 0.017239 | 0.017239 | 0.0 | 2.72 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.11 Other | | 0.0557 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 88418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88418 -389.30491 -389.30491 -4.5906121 -5.856248 -1.1951063 -6.720482 -389.30491 0 88500 -389.30491 -389.30491 -0.59075873 -0.19189996 -1.0179873 -0.5623889 -389.30491 0 88600 -389.30491 -389.30491 -0.12435554 0.0091620859 -0.38909706 0.0068683493 -389.30491 0 88700 -389.30491 -389.30491 -0.10482658 -0.044867672 -0.151053 -0.11855907 -389.30491 0 88800 -389.30491 -389.30491 -0.043521428 -0.046677386 -0.042540197 -0.041346701 -389.30491 0 88900 -389.30491 -389.30491 -0.00011647655 -0.0001312779 -9.5973274e-05 -0.00012217847 -389.30491 0 88908 -389.30491 -389.30491 -1.0457016e-05 5.184041e-06 4.8884567e-06 -4.1443547e-05 -389.30491 0 Loop time of 0.478654 on 1 procs for 490 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 = -389.304909269 -389.304914203 -389.304914203 Force two-norm initial, final = 0.0126388 7.04008e-08 Force max component initial, final = 0.00810741 4.99963e-08 Final line search alpha, max atom move = 1 4.99963e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42093 | 0.42093 | 0.42093 | 0.0 | 87.94 Neigh | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.26 Comm | 0.013167 | 0.013167 | 0.013167 | 0.0 | 2.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.10 Other | | 0.04273 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 88908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88908 -389.30629 -389.30629 -5.2279835 -6.5791649 -1.3513309 -7.7534547 -389.30629 0 89000 -389.3063 -389.3063 -0.29642707 -0.27127542 -0.074373934 -0.54363186 -389.3063 0 89100 -389.3063 -389.3063 -0.13470809 -0.034578733 -0.00051535029 -0.36903019 -389.3063 0 89200 -389.3063 -389.3063 -0.05589723 0.0041703236 -0.09225552 -0.079606494 -389.3063 0 89300 -389.3063 -389.3063 -0.0066075211 0.015726604 0.0039711385 -0.039520305 -389.3063 0 89400 -389.3063 -389.3063 -0.00638532 -0.001732882 -0.0093638965 -0.0080591814 -389.3063 0 89500 -389.3063 -389.3063 -0.00038809447 -0.00030940078 -0.00036224593 -0.0004926367 -389.3063 0 89600 -389.3063 -389.3063 -7.9161425e-06 -8.6010175e-06 -6.5621709e-06 -8.5852391e-06 -389.3063 0 89659 -389.3063 -389.3063 -3.7089411e-09 -2.8359367e-07 4.2609952e-07 -1.5363267e-07 -389.3063 0 Loop time of 0.725498 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 = -389.306293202 -389.306298418 -389.306298418 Force two-norm initial, final = 0.0140518 9.16185e-10 Force max component initial, final = 0.00935348 5.14022e-10 Final line search alpha, max atom move = 1 5.14022e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63947 | 0.63947 | 0.63947 | 0.0 | 88.14 Neigh | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.14 Comm | 0.020023 | 0.020023 | 0.020023 | 0.0 | 2.76 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.10 Other | | 0.06413 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 89659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89659 -389.30789 -389.30789 -5.850559 -7.281765 -1.5087129 -8.7611993 -389.30789 0 89700 -389.30789 -389.30789 1.2456077 2.8494857 0.10584485 0.78149266 -389.30789 0 89800 -389.30789 -389.30789 0.22440323 0.24829749 0.19791216 0.22700003 -389.30789 0 89900 -389.30789 -389.30789 0.078813381 -0.047532254 0.13930353 0.14466887 -389.30789 0 90000 -389.30789 -389.30789 0.02310321 0.014588283 0.018800515 0.035920832 -389.30789 0 90100 -389.30789 -389.30789 0.00053306967 -0.00016109393 -0.00081887819 0.0025791811 -389.30789 0 90200 -389.30789 -389.30789 -6.4036308e-08 -3.351334e-07 1.6084934e-07 -1.7824861e-08 -389.30789 0 90300 -389.30789 -389.30789 -1.169753e-08 7.7446588e-08 -3.6784495e-08 -7.5754684e-08 -389.30789 0 90381 -389.30789 -389.30789 -5.4918183e-09 -6.7863101e-09 -4.291539e-09 -5.3976058e-09 -389.30789 0 Loop time of 0.699735 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307887239 -389.307892766 -389.307892766 Force two-norm initial, final = 0.0154605 1.22361e-11 Force max component initial, final = 0.0105691 8.18666e-12 Final line search alpha, max atom move = 1 8.18666e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61577 | 0.61577 | 0.61577 | 0.0 | 88.00 Neigh | 0.0019207 | 0.0019207 | 0.0019207 | 0.0 | 0.27 Comm | 0.019328 | 0.019328 | 0.019328 | 0.0 | 2.76 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.10 Other | | 0.06187 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90381 -389.30969 -389.30969 -6.4581885 -7.963488 -1.6684292 -9.7426484 -389.30969 0 90400 -389.30969 -389.30969 -0.94021384 -0.89539282 -0.92730163 -0.99794706 -389.30969 0 90500 -389.30969 -389.30969 0.38467474 0.41670764 0.23787491 0.49944168 -389.30969 0 90600 -389.30969 -389.30969 0.056575232 0.13919804 0.020068989 0.010458667 -389.30969 0 90700 -389.30969 -389.30969 0.017589223 0.077449612 0.018855862 -0.043537803 -389.30969 0 90800 -389.30969 -389.30969 0.00046379512 -0.00014934244 0.0025351622 -0.0009944344 -389.30969 0 90875 -389.30969 -389.30969 -9.4978246e-05 -0.00017081358 4.7955505e-05 -0.00016207666 -389.30969 0 Loop time of 0.49374 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 = -389.309687214 -389.309693075 -389.309693075 Force two-norm initial, final = 0.0168536 2.90792e-07 Force max component initial, final = 0.0117529 2.06059e-07 Final line search alpha, max atom move = 1 2.06059e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43425 | 0.43425 | 0.43425 | 0.0 | 87.95 Neigh | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.25 Comm | 0.013655 | 0.013655 | 0.013655 | 0.0 | 2.77 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.10 Other | | 0.04404 | | | 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: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 90875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90875 -389.31169 -389.31169 -7.0495358 -8.6225547 -1.8313219 -10.694731 -389.31169 0 90900 -389.31169 -389.31169 1.9984099 1.3416822 1.5115353 3.1420121 -389.31169 0 91000 -389.31169 -389.31169 0.31042906 0.6204526 0.39412932 -0.083294737 -389.31169 0 91100 -389.31169 -389.31169 -0.10679285 -0.13167635 -0.090985895 -0.097716295 -389.31169 0 91185 -389.31169 -389.31169 -0.0025780057 0.016716806 -0.005658245 -0.018792579 -389.31169 0 Loop time of 0.301824 on 1 procs for 310 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 = -389.311688421 -389.311694635 -389.311694635 Force two-norm initial, final = 0.0182205 4.46548e-05 Force max component initial, final = 0.0129013 2.26699e-05 Final line search alpha, max atom move = 1 2.26699e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26527 | 0.26527 | 0.26527 | 0.0 | 87.89 Neigh | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.34 Comm | 0.0083909 | 0.0083909 | 0.0083909 | 0.0 | 2.78 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.09 Other | | 0.02681 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 91185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91185 -389.31389 -389.31389 -7.6253731 -9.2399151 -2.003365 -11.632839 -389.31389 0 91200 -389.31389 -389.31389 -2.7862061 -2.3696053 -2.8838869 -3.1051262 -389.31389 0 91300 -389.31389 -389.31389 0.0018147157 -0.0066764364 0.0058459066 0.0062746769 -389.31389 0 91400 -389.31389 -389.31389 0.0032726329 -0.018210726 0.021182473 0.0068461523 -389.31389 0 91500 -389.31389 -389.31389 0.00017876401 1.0162339e-05 0.00032530843 0.00020082125 -389.31389 0 91521 -389.31389 -389.31389 -0.00036028492 -0.00054529107 8.1640484e-05 -0.00061720418 -389.31389 0 Loop time of 0.315784 on 1 procs for 336 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313885594 -389.313892189 -389.313892189 Force two-norm initial, final = 0.0195552 1.02604e-06 Force max component initial, final = 0.0140328 7.44538e-07 Final line search alpha, max atom move = 1 7.44538e-07 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27683 | 0.27683 | 0.27683 | 0.0 | 87.66 Neigh | 0.0023971 | 0.0023971 | 0.0023971 | 0.0 | 0.76 Comm | 0.0086532 | 0.0086532 | 0.0086532 | 0.0 | 2.74 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.10 Other | | 0.02752 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 91521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91521 -389.31627 -389.31627 -8.1779761 -9.8633235 -2.1693859 -12.501219 -389.31627 0 91600 -389.31628 -389.31628 0.061259992 -0.095867465 0.070727923 0.20891952 -389.31628 0 91700 -389.31628 -389.31628 0.087584019 0.096693882 0.096030165 0.070028009 -389.31628 0 91800 -389.31628 -389.31628 0.0053960998 0.02537559 -0.0052310384 -0.0039562523 -389.31628 0 91900 -389.31628 -389.31628 0.00036369854 -0.017030185 0.027512954 -0.0093916733 -389.31628 0 92000 -389.31628 -389.31628 -2.2287235e-06 3.0125503e-05 -2.470575e-05 -1.2105924e-05 -389.31628 0 92004 -389.31628 -389.31628 -9.3441495e-06 1.7558922e-05 -3.9016295e-05 -6.5750753e-06 -389.31628 0 Loop time of 0.483547 on 1 procs for 483 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 = -389.316272962 -389.31627992 -389.31627992 Force two-norm initial, final = 0.0208422 5.40161e-08 Force max component initial, final = 0.0150801 4.70639e-08 Final line search alpha, max atom move = 1 4.70639e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4247 | 0.4247 | 0.4247 | 0.0 | 87.83 Neigh | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.32 Comm | 0.013334 | 0.013334 | 0.013334 | 0.0 | 2.76 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.10 Other | | 0.04338 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92004 -389.31884 -389.31884 -8.7115239 -10.440858 -2.3454838 -13.34823 -389.31884 0 92100 -389.31885 -389.31885 0.24776451 -0.18253231 0.29018851 0.63563733 -389.31885 0 92200 -389.31885 -389.31885 0.12639498 0.27313883 0.20948944 -0.10344334 -389.31885 0 92300 -389.31885 -389.31885 0.038460583 -0.0022464649 0.11153875 0.0060894656 -389.31885 0 92400 -389.31885 -389.31885 0.0015930135 0.0016716136 0.0015230465 0.0015843804 -389.31885 0 92500 -389.31885 -389.31885 -6.3145069e-06 -1.0413846e-05 -1.2932226e-05 4.4025506e-06 -389.31885 0 92600 -389.31885 -389.31885 -2.8909711e-08 -3.4269712e-08 -3.8200646e-08 -1.4258774e-08 -389.31885 0 92638 -389.31885 -389.31885 9.4121677e-09 1.0210006e-08 8.142967e-09 9.8835303e-09 -389.31885 0 Loop time of 0.627746 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 = -389.318844112 -389.318851447 -389.318851447 Force two-norm initial, final = 0.0220813 2.64526e-11 Force max component initial, final = 0.0161016 1.2316e-11 Final line search alpha, max atom move = 1 1.2316e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55251 | 0.55251 | 0.55251 | 0.0 | 88.01 Neigh | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.27 Comm | 0.017111 | 0.017111 | 0.017111 | 0.0 | 2.73 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.10 Other | | 0.05565 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92638 -389.32159 -389.32159 -9.2246985 -10.989564 -2.5270519 -14.157479 -389.32159 0 92700 -389.3216 -389.3216 -0.14888765 -0.31561772 -0.03179926 -0.099245956 -389.3216 0 92726 -389.3216 -389.3216 0.01252133 0.0070906425 0.039276788 -0.0088034402 -389.3216 0 Loop time of 0.093282 on 1 procs for 88 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321592107 -389.321599809 -389.321599809 Force two-norm initial, final = 0.0232695 7.92621e-05 Force max component initial, final = 0.0170776 4.73766e-05 Final line search alpha, max atom move = 1 4.73766e-05 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078488 | 0.078488 | 0.078488 | 0.0 | 84.14 Neigh | 0.0039365 | 0.0039365 | 0.0039365 | 0.0 | 4.22 Comm | 0.002744 | 0.002744 | 0.002744 | 0.0 | 2.94 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.10 Other | | 0.008 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92726 -389.32451 -389.32451 -9.702067 -11.497893 -2.6748104 -14.933497 -389.32451 0 92800 -389.32452 -389.32452 -0.0053370061 0.0068857758 -0.00045339685 -0.022443397 -389.32452 0 92900 -389.32452 -389.32452 0.0041084878 0.0077689343 0.0020321886 0.0025243405 -389.32452 0 92990 -389.32452 -389.32452 2.4339324e-05 5.1923816e-05 0.00010113612 -8.0041963e-05 -389.32452 0 Loop time of 0.266775 on 1 procs for 264 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 = -389.324509361 -389.324517489 -389.324517489 Force two-norm initial, final = 0.02439 2.51868e-07 Force max component initial, final = 0.0180134 1.21991e-07 Final line search alpha, max atom move = 1 1.21991e-07 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23363 | 0.23363 | 0.23363 | 0.0 | 87.58 Neigh | 0.0015299 | 0.0015299 | 0.0015299 | 0.0 | 0.57 Comm | 0.0075405 | 0.0075405 | 0.0075405 | 0.0 | 2.83 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.10 Other | | 0.02377 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92990 -389.32759 -389.32759 -10.181642 -11.988189 -2.9075315 -15.649206 -389.32759 0 93000 -389.32759 -389.32759 2.3503086 3.1610233 1.1633066 2.7265958 -389.32759 0 93100 -389.3276 -389.3276 0.16504272 0.34158815 -0.02541195 0.17895196 -389.3276 0 93200 -389.3276 -389.3276 0.20039334 -0.039186394 0.50816454 0.13220186 -389.3276 0 93300 -389.3276 -389.3276 0.019524294 0.028991207 0.0043012306 0.025280445 -389.3276 0 93400 -389.3276 -389.3276 -0.0081478811 -0.012056493 -0.0088067467 -0.0035804033 -389.3276 0 93500 -389.3276 -389.3276 6.1936819e-05 6.8076451e-05 6.0254753e-05 5.7479254e-05 -389.3276 0 93600 -389.3276 -389.3276 -4.3424056e-08 -9.172505e-08 5.5637651e-08 -9.4184768e-08 -389.3276 0 93700 -389.3276 -389.3276 2.5700094e-09 2.6343398e-09 2.2499017e-09 2.8257869e-09 -389.3276 0 93767 -389.3276 -389.3276 9.4089215e-10 1.3082884e-09 7.3300587e-10 7.8138215e-10 -389.3276 0 Loop time of 0.785794 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327587923 -389.327596342 -389.327596342 Force two-norm initial, final = 0.0254661 2.44626e-12 Force max component initial, final = 0.0188764 1.57808e-12 Final line search alpha, max atom move = 1 1.57808e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69013 | 0.69013 | 0.69013 | 0.0 | 87.83 Neigh | 0.002779 | 0.002779 | 0.002779 | 0.0 | 0.35 Comm | 0.021609 | 0.021609 | 0.021609 | 0.0 | 2.75 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.10 Other | | 0.07032 | | | 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: 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 : 93767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93767 -389.33082 -389.33082 -10.624706 -12.437636 -3.1070805 -16.329402 -389.33082 0 93800 -389.33083 -389.33083 3.9553418 3.6572138 3.383922 4.8248898 -389.33083 0 93900 -389.33083 -389.33083 0.40020118 0.35522855 0.63687392 0.20850106 -389.33083 0 94000 -389.33083 -389.33083 0.10482951 0.033107589 -0.12535288 0.40673382 -389.33083 0 94100 -389.33083 -389.33083 0.21489155 0.26842312 0.29772448 0.078527051 -389.33083 0 94200 -389.33083 -389.33083 4.1725745e-05 -0.0001128821 5.6856566e-05 0.00018120277 -389.33083 0 94300 -389.33083 -389.33083 3.5494563e-05 7.8437173e-06 6.7630296e-05 3.1009675e-05 -389.33083 0 94400 -389.33083 -389.33083 3.7448391e-06 5.3925059e-06 3.4863816e-06 2.3556298e-06 -389.33083 0 94448 -389.33083 -389.33083 2.3561963e-08 2.4352676e-08 2.4800767e-08 2.1532444e-08 -389.33083 0 Loop time of 0.662006 on 1 procs for 681 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330818912 -389.33082766 -389.33082766 Force two-norm initial, final = 0.0264702 5.9136e-11 Force max component initial, final = 0.0196965 2.99137e-11 Final line search alpha, max atom move = 1 2.99137e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58132 | 0.58132 | 0.58132 | 0.0 | 87.81 Neigh | 0.0027404 | 0.0027404 | 0.0027404 | 0.0 | 0.41 Comm | 0.018378 | 0.018378 | 0.018378 | 0.0 | 2.78 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.11 Other | | 0.0587 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 94448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94448 -389.33419 -389.33419 -11.040811 -12.850752 -3.3117571 -16.959925 -389.33419 0 94500 -389.3342 -389.3342 -0.55560182 -0.0949609 -1.0036168 -0.56822775 -389.3342 0 94600 -389.3342 -389.3342 -0.40359719 -0.095882172 -0.52964009 -0.58526931 -389.3342 0 94700 -389.3342 -389.3342 -0.41148164 -0.12219487 -0.86340136 -0.2488487 -389.3342 0 94800 -389.3342 -389.3342 -0.022980764 0.25591551 -0.24901875 -0.075839048 -389.3342 0 94900 -389.3342 -389.3342 -0.0030092721 -0.003640182 -0.0052863665 -0.00010126775 -389.3342 0 95000 -389.3342 -389.3342 -6.6753556e-07 -5.7307015e-06 8.4752844e-07 2.8805663e-06 -389.3342 0 95100 -389.3342 -389.3342 8.9055688e-10 1.3112468e-08 -1.3862031e-08 3.4212343e-09 -389.3342 0 95150 -389.3342 -389.3342 -8.1621942e-09 -7.6054681e-09 -1.0547847e-08 -6.333267e-09 -389.3342 0 Loop time of 0.68142 on 1 procs for 702 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 = -389.334193077 -389.334202127 -389.334202127 Force two-norm initial, final = 0.0274024 2.06979e-11 Force max component initial, final = 0.0204566 1.27221e-11 Final line search alpha, max atom move = 1 1.27221e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59892 | 0.59892 | 0.59892 | 0.0 | 87.89 Neigh | 0.0023398 | 0.0023398 | 0.0023398 | 0.0 | 0.34 Comm | 0.019056 | 0.019056 | 0.019056 | 0.0 | 2.80 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.10 Other | | 0.06028 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95150 -389.3377 -389.3377 -11.429375 -13.228294 -3.5208537 -17.538976 -389.3377 0 95200 -389.33771 -389.33771 0.10154399 0.59114484 2.0346136 -2.3211265 -389.33771 0 95300 -389.33771 -389.33771 -0.013170939 0.017157348 -0.028457529 -0.028212637 -389.33771 0 95400 -389.33771 -389.33771 -0.00010756847 -3.5619204e-05 0.00059202137 -0.00087910758 -389.33771 0 95500 -389.33771 -389.33771 2.3430863e-07 1.078483e-06 8.7096844e-07 -1.2465255e-06 -389.33771 0 95600 -389.33771 -389.33771 -8.5660438e-09 1.0575281e-08 -1.1049884e-08 -2.5223528e-08 -389.33771 0 95666 -389.33771 -389.33771 -8.1800337e-09 -3.2934304e-09 -1.0384493e-08 -1.0862177e-08 -389.33771 0 Loop time of 0.499441 on 1 procs for 516 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 = -389.337700516 -389.337709835 -389.337709835 Force two-norm initial, final = 0.028261 2.07839e-11 Force max component initial, final = 0.0211547 1.31014e-11 Final line search alpha, max atom move = 1 1.31014e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43814 | 0.43814 | 0.43814 | 0.0 | 87.73 Neigh | 0.0027838 | 0.0027838 | 0.0027838 | 0.0 | 0.56 Comm | 0.013898 | 0.013898 | 0.013898 | 0.0 | 2.78 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.10 Other | | 0.04401 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95666 -389.34133 -389.34133 -11.789721 -13.567455 -3.7346063 -18.067102 -389.34133 0 95700 -389.34134 -389.34134 -0.40528536 0.039735094 -2.0252622 0.76967106 -389.34134 0 95800 -389.34134 -389.34134 0.021145281 0.020846813 0.026170976 0.016418052 -389.34134 0 95900 -389.34134 -389.34134 -0.0015556944 -0.0019354368 -0.0014797233 -0.001251923 -389.34134 0 96000 -389.34134 -389.34134 1.4342716e-06 9.9472036e-06 1.2211379e-05 -1.7855768e-05 -389.34134 0 96100 -389.34134 -389.34134 -1.2340711e-08 4.9508397e-08 -4.8914874e-08 -3.7615657e-08 -389.34134 0 96162 -389.34134 -389.34134 5.295952e-09 4.4695683e-09 7.0715729e-09 4.3467147e-09 -389.34134 0 Loop time of 0.4602 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341330726 -389.341340277 -389.341340277 Force two-norm initial, final = 0.0290442 1.68994e-11 Force max component initial, final = 0.0217913 8.52895e-12 Final line search alpha, max atom move = 1 8.52895e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40419 | 0.40419 | 0.40419 | 0.0 | 87.83 Neigh | 0.0027001 | 0.0027001 | 0.0027001 | 0.0 | 0.59 Comm | 0.012757 | 0.012757 | 0.012757 | 0.0 | 2.77 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.11 Other | | 0.03997 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96162 -389.34507 -389.34507 -12.121822 -13.868612 -3.9531339 -18.543718 -389.34507 0 96200 -389.34508 -389.34508 0.36395449 0.099151512 0.77367775 0.2190342 -389.34508 0 96300 -389.34508 -389.34508 -0.022845954 -0.048439107 -0.037412328 0.017313572 -389.34508 0 96400 -389.34508 -389.34508 -0.0059136537 0.0037788427 0.00032989118 -0.021849695 -389.34508 0 96500 -389.34508 -389.34508 -0.0028436242 -0.0091134604 -0.0055503531 0.0061329408 -389.34508 0 96600 -389.34508 -389.34508 1.0024735e-05 0.00022486653 -0.00034458733 0.000149795 -389.34508 0 96700 -389.34508 -389.34508 -3.7228469e-07 -6.0095968e-06 -5.0954053e-07 5.4022832e-06 -389.34508 0 96800 -389.34508 -389.34508 -6.3962581e-09 -8.8243115e-08 -1.0659118e-08 7.9713458e-08 -389.34508 0 96853 -389.34508 -389.34508 -2.7729386e-09 -1.0581495e-09 4.434514e-09 -1.169518e-08 -389.34508 0 Loop time of 0.65829 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345072609 -389.345082357 -389.345082357 Force two-norm initial, final = 0.0297517 1.61332e-11 Force max component initial, final = 0.0223657 1.41056e-11 Final line search alpha, max atom move = 1 1.41056e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57706 | 0.57706 | 0.57706 | 0.0 | 87.66 Neigh | 0.0036368 | 0.0036368 | 0.0036368 | 0.0 | 0.55 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 2.80 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.10 Other | | 0.05832 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 96853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96853 -389.34891 -389.34891 -12.422816 -14.130866 -4.173701 -18.963881 -389.34891 0 96900 -389.34892 -389.34892 -0.26220052 -0.44696982 -0.39499043 0.055358696 -389.34892 0 97000 -389.34892 -389.34892 -0.39125342 -0.66501859 -0.45580808 -0.052933594 -389.34892 0 97100 -389.34892 -389.34892 -0.11094263 -0.16816642 0.039688741 -0.20435021 -389.34892 0 97146 -389.34892 -389.34892 -0.032280708 -0.01718621 -0.066834923 -0.01282099 -389.34892 0 Loop time of 0.290943 on 1 procs for 293 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 = -389.348914487 -389.348924385 -389.348924385 Force two-norm initial, final = 0.0303771 9.15711e-05 Force max component initial, final = 0.022872 8.06057e-05 Final line search alpha, max atom move = 1 8.06057e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25377 | 0.25377 | 0.25377 | 0.0 | 87.22 Neigh | 0.0024006 | 0.0024006 | 0.0024006 | 0.0 | 0.83 Comm | 0.0081673 | 0.0081673 | 0.0081673 | 0.0 | 2.81 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.11 Other | | 0.02622 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 97146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97146 -389.35284 -389.35284 -12.713648 -14.35717 -4.4500959 -19.333677 -389.35284 0 97200 -389.35285 -389.35285 0.17792448 0.026280419 -0.34832625 0.85581926 -389.35285 0 97300 -389.35285 -389.35285 0.41354279 0.10579241 0.49192234 0.64291363 -389.35285 0 97400 -389.35285 -389.35285 0.0196532 -0.0021399444 0.011076775 0.050022769 -389.35285 0 97500 -389.35285 -389.35285 -0.0088577251 0.0288919 -0.035726562 -0.019738514 -389.35285 0 97600 -389.35285 -389.35285 2.0665145e-05 1.232198e-05 1.0293287e-05 3.9380166e-05 -389.35285 0 97700 -389.35285 -389.35285 -4.4823864e-06 9.5980218e-06 -1.3561719e-05 -9.483462e-06 -389.35285 0 97788 -389.35285 -389.35285 3.6698556e-08 3.1687664e-08 3.4891635e-08 4.351637e-08 -389.35285 0 Loop time of 0.638232 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352844017 -389.352854073 -389.352854073 Force two-norm initial, final = 0.0309392 7.91165e-11 Force max component initial, final = 0.0233175 5.24832e-11 Final line search alpha, max atom move = 1 5.24832e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55911 | 0.55911 | 0.55911 | 0.0 | 87.60 Neigh | 0.0031049 | 0.0031049 | 0.0031049 | 0.0 | 0.49 Comm | 0.017816 | 0.017816 | 0.017816 | 0.0 | 2.79 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.10 Other | | 0.05744 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 97788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97788 -389.35685 -389.35685 -12.88875 -14.480523 -4.5718884 -19.613839 -389.35685 0 97800 -389.35686 -389.35686 0.28513949 1.6322153 2.327266 -3.1040628 -389.35686 0 97900 -389.35686 -389.35686 -0.0011584668 -0.011182917 -0.0047838127 0.012491329 -389.35686 0 98000 -389.35686 -389.35686 7.1151909e-05 0.0001050252 -0.00011002758 0.00021845811 -389.35686 0 98100 -389.35686 -389.35686 -2.7121398e-08 1.334198e-07 3.084475e-07 -5.2323149e-07 -389.35686 0 98200 -389.35686 -389.35686 1.1757679e-10 7.2032272e-09 -2.9104615e-08 2.2254118e-08 -389.35686 0 98240 -389.35686 -389.35686 -2.1168907e-08 -2.272379e-08 -1.8570434e-08 -2.2212496e-08 -389.35686 0 Loop time of 0.428469 on 1 procs for 452 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 = -389.356848397 -389.356858442 -389.356858442 Force two-norm initial, final = 0.0313105 5.07226e-11 Force max component initial, final = 0.0236549 2.74055e-11 Final line search alpha, max atom move = 1 2.74055e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37431 | 0.37431 | 0.37431 | 0.0 | 87.36 Neigh | 0.0033932 | 0.0033932 | 0.0033932 | 0.0 | 0.79 Comm | 0.011999 | 0.011999 | 0.011999 | 0.0 | 2.80 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.10 Other | | 0.03822 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98240 -389.36091 -389.36091 -13.033775 -14.54655 -4.7313218 -19.823453 -389.36091 0 98300 -389.36092 -389.36092 -0.20173717 -0.33658888 -0.14249846 -0.12612417 -389.36092 0 98400 -389.36092 -389.36092 -0.011920471 -0.020082535 0.056299038 -0.071977915 -389.36092 0 98500 -389.36092 -389.36092 1.1893589e-06 -0.00012142838 7.4401182e-05 5.0595274e-05 -389.36092 0 98600 -389.36092 -389.36092 1.0035492e-06 3.5094292e-06 -3.4515261e-06 2.9527444e-06 -389.36092 0 98679 -389.36092 -389.36092 4.5263628e-09 2.2586108e-09 3.0564021e-09 8.2640755e-09 -389.36092 0 Loop time of 0.417833 on 1 procs for 439 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360913756 -389.360923783 -389.360923783 Force two-norm initial, final = 0.0315805 2.98777e-11 Force max component initial, final = 0.0239072 9.96652e-12 Final line search alpha, max atom move = 1 9.96652e-12 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36597 | 0.36597 | 0.36597 | 0.0 | 87.59 Neigh | 0.0029321 | 0.0029321 | 0.0029321 | 0.0 | 0.70 Comm | 0.011792 | 0.011792 | 0.011792 | 0.0 | 2.82 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.10 Other | | 0.03665 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 98679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98679 -389.36503 -389.36503 -13.114815 -14.537727 -4.8603365 -19.94638 -389.36503 0 98700 -389.36503 -389.36503 -0.73984784 2.3392019 -1.5137617 -3.0449837 -389.36503 0 98800 -389.36504 -389.36504 -0.0061992251 -0.013125154 -0.00069332377 -0.0047791979 -389.36504 0 98900 -389.36504 -389.36504 -0.00019081774 -9.4492925e-06 -0.00032330555 -0.00023969836 -389.36504 0 99000 -389.36504 -389.36504 -1.2010802e-07 -4.8765203e-07 6.3577517e-07 -5.084472e-07 -389.36504 0 99100 -389.36504 -389.36504 -2.5144735e-08 2.5901867e-09 -4.5384982e-08 -3.263941e-08 -389.36504 0 99200 -389.36504 -389.36504 9.1170559e-09 1.5498888e-08 1.0538595e-09 1.079842e-08 -389.36504 0 99256 -389.36504 -389.36504 4.7885033e-09 4.825555e-09 2.4588932e-09 7.0810617e-09 -389.36504 0 Loop time of 0.587297 on 1 procs for 577 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 = -389.365025701 -389.36503564 -389.36503564 Force two-norm initial, final = 0.0317069 1.26127e-11 Force max component initial, final = 0.024055 8.53962e-12 Final line search alpha, max atom move = 1 8.53962e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5137 | 0.5137 | 0.5137 | 0.0 | 87.47 Neigh | 0.0023518 | 0.0023518 | 0.0023518 | 0.0 | 0.40 Comm | 0.01645 | 0.01645 | 0.01645 | 0.0 | 2.80 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.10 Other | | 0.05408 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 99256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99256 -389.36917 -389.36917 -13.133352 -14.456975 -4.9601875 -19.982894 -389.36917 0 99300 -389.36918 -389.36918 -0.20885077 -1.2836479 0.37726667 0.27982888 -389.36918 0 99400 -389.36918 -389.36918 -0.0070276141 -0.0081328148 0.007259249 -0.020209277 -389.36918 0 99461 -389.36918 -389.36918 0.0013728138 0.0015240783 0.0012019487 0.0013924142 -389.36918 0 Loop time of 0.194346 on 1 procs for 205 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 = -389.36916905 -389.369178837 -389.369178837 Force two-norm initial, final = 0.0316923 2.96509e-06 Force max component initial, final = 0.0240985 1.83796e-06 Final line search alpha, max atom move = 1 1.83796e-06 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16936 | 0.16936 | 0.16936 | 0.0 | 87.14 Neigh | 0.0023789 | 0.0023789 | 0.0023789 | 0.0 | 1.22 Comm | 0.0054855 | 0.0054855 | 0.0054855 | 0.0 | 2.82 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.11 Other | | 0.01688 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 99461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99461 -389.37333 -389.37333 -13.089694 -14.30754 -5.0288207 -19.932722 -389.37333 0 99500 -389.37334 -389.37334 0.055480534 0.65966386 -0.89780394 0.40458169 -389.37334 0 99600 -389.37334 -389.37334 0.080592922 0.08140298 0.11423263 0.046143153 -389.37334 0 99700 -389.37334 -389.37334 5.3050169e-05 1.6992091e-05 -0.00026839728 0.0004105557 -389.37334 0 99800 -389.37334 -389.37334 7.2389771e-05 5.6752335e-05 3.219972e-05 0.00012821726 -389.37334 0 99900 -389.37334 -389.37334 -2.2063815e-09 2.1749458e-08 -2.4382174e-10 -2.8124781e-08 -389.37334 0 99950 -389.37334 -389.37334 -3.0936637e-12 -7.6856833e-10 -4.1148915e-09 4.8741789e-09 -389.37334 0 Loop time of 0.470202 on 1 procs for 489 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 = -389.373327947 -389.373337514 -389.373337514 Force two-norm initial, final = 0.0315374 9.24667e-12 Force max component initial, final = 0.0240375 5.87792e-12 Final line search alpha, max atom move = 1 5.87792e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41358 | 0.41358 | 0.41358 | 0.0 | 87.96 Neigh | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.34 Comm | 0.013063 | 0.013063 | 0.013063 | 0.0 | 2.78 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.10 Other | | 0.04144 | | | 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: 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 : 99950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99950 -389.37749 -389.37749 -12.992163 -14.096486 -5.0727695 -19.807234 -389.37749 0 100000 -389.37749 -389.37749 1.8845225 1.111993 4.1952401 0.34633435 -389.37749 0 100100 -389.3775 -389.3775 0.17136277 0.21362379 0.020690369 0.27977415 -389.3775 0 100200 -389.3775 -389.3775 0.016100586 0.023338528 0.017369881 0.0075933495 -389.3775 0 100300 -389.3775 -389.3775 0.015279857 -0.0025455401 0.021079591 0.02730552 -389.3775 0 100369 -389.3775 -389.3775 -0.0014424029 -0.0013098584 -0.0013948422 -0.0016225082 -389.3775 0 Loop time of 0.398721 on 1 procs for 419 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 = -389.377485878 -389.377495169 -389.377495169 Force two-norm initial, final = 0.0312598 3.12332e-06 Force max component initial, final = 0.0238857 1.95659e-06 Final line search alpha, max atom move = 1 1.95659e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35017 | 0.35017 | 0.35017 | 0.0 | 87.82 Neigh | 0.0019608 | 0.0019608 | 0.0019608 | 0.0 | 0.49 Comm | 0.011069 | 0.011069 | 0.011069 | 0.0 | 2.78 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.11 Other | | 0.03503 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 100369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100369 -389.38163 -389.38163 -12.83651 -13.823856 -5.08764 -19.598035 -389.38163 0 100400 -389.38163 -389.38163 0.23153796 -0.034261114 0.43378557 0.29508942 -389.38163 0 100500 -389.38163 -389.38163 -0.091762977 -0.066597767 -0.18196439 -0.026726777 -389.38163 0 100600 -389.38163 -389.38163 -0.31890929 -0.3979071 -0.47382646 -0.084994302 -389.38163 0 100700 -389.38163 -389.38163 -0.12127603 -0.17172121 -0.13670822 -0.055398662 -389.38163 0 100800 -389.38163 -389.38163 0.01934296 0.018848131 0.020581183 0.018599567 -389.38163 0 100900 -389.38163 -389.38163 0.0035045251 0.002360921 0.0023136187 0.0058390355 -389.38163 0 100914 -389.38163 -389.38163 -0.00086788484 0.00017027519 0.0011576363 -0.0039315661 -389.38163 0 Loop time of 0.512296 on 1 procs for 545 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 = -389.381625736 -389.381634691 -389.381634691 Force two-norm initial, final = 0.0308497 5.23936e-06 Force max component initial, final = 0.0236329 4.741e-06 Final line search alpha, max atom move = 1 4.741e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4493 | 0.4493 | 0.4493 | 0.0 | 87.70 Neigh | 0.003186 | 0.003186 | 0.003186 | 0.0 | 0.62 Comm | 0.014237 | 0.014237 | 0.014237 | 0.0 | 2.78 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.11 Other | | 0.04493 | | | 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: 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 : 100914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100914 -389.38573 -389.38573 -12.622578 -13.490626 -5.0694849 -19.307623 -389.38573 0 101000 -389.38574 -389.38574 -0.01769313 -0.014637035 -0.037182051 -0.0012603032 -389.38574 0 101100 -389.38574 -389.38574 -0.0035348946 7.2533423e-06 -0.012642328 0.0020303909 -389.38574 0 101200 -389.38574 -389.38574 -0.00059064946 -0.00053440712 -0.00074672677 -0.0004908145 -389.38574 0 101300 -389.38574 -389.38574 -1.640394e-05 -3.4139647e-05 -2.5983886e-05 1.0911714e-05 -389.38574 0 101400 -389.38574 -389.38574 -1.2791428e-08 -1.6360133e-08 -8.1503917e-09 -1.3863758e-08 -389.38574 0 101489 -389.38574 -389.38574 -1.3641722e-09 -6.016024e-10 -2.2251353e-09 -1.265779e-09 -389.38574 0 Loop time of 0.547398 on 1 procs for 575 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 = -389.385729854 -389.385738416 -389.385738416 Force two-norm initial, final = 0.0303092 4.64618e-12 Force max component initial, final = 0.0232822 2.68311e-12 Final line search alpha, max atom move = 1 2.68311e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48113 | 0.48113 | 0.48113 | 0.0 | 87.89 Neigh | 0.0020328 | 0.0020328 | 0.0020328 | 0.0 | 0.37 Comm | 0.015109 | 0.015109 | 0.015109 | 0.0 | 2.76 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.10 Other | | 0.04844 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 101489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101489 -389.38978 -389.38978 -12.354281 -13.104764 -5.0262878 -18.93179 -389.38978 0 101500 -389.38979 -389.38979 -0.67840484 -1.5437229 -0.28506089 -0.2064307 -389.38979 0 101600 -389.38979 -389.38979 0.0037222645 -0.0063841095 -0.017332511 0.034883414 -389.38979 0 101700 -389.38979 -389.38979 1.4598165e-05 0.0001170089 -0.00016454686 9.1332453e-05 -389.38979 0 101800 -389.38979 -389.38979 -6.2421266e-06 -5.5749825e-06 -8.6326261e-06 -4.5187711e-06 -389.38979 0 101878 -389.38979 -389.38979 9.7570059e-09 4.4853343e-08 1.3936632e-07 -1.5494864e-07 -389.38979 0 Loop time of 0.359463 on 1 procs for 389 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 = -389.389780041 -389.389788164 -389.389788164 Force two-norm initial, final = 0.0296415 6.67959e-10 Force max component initial, final = 0.0228286 1.86842e-10 Final line search alpha, max atom move = 1 1.86842e-10 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3157 | 0.3157 | 0.3157 | 0.0 | 87.83 Neigh | 0.002326 | 0.002326 | 0.002326 | 0.0 | 0.65 Comm | 0.0098853 | 0.0098853 | 0.0098853 | 0.0 | 2.75 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.10 Other | | 0.03109 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 101878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101878 -389.39376 -389.39376 -12.034395 -12.668354 -4.9542052 -18.480625 -389.39376 0 101900 -389.39376 -389.39376 -0.29697051 0.34101789 -0.30082573 -0.93110368 -389.39376 0 102000 -389.39377 -389.39377 -0.036217334 -0.13574116 0.034105886 -0.0070167244 -389.39377 0 102100 -389.39377 -389.39377 -0.01666848 0.031423179 -0.032603204 -0.048825414 -389.39377 0 102200 -389.39377 -389.39377 -0.010983976 -0.0061967414 -0.020129483 -0.0066257039 -389.39377 0 102300 -389.39377 -389.39377 -0.00023190028 -4.4468179e-05 -6.4527463e-05 -0.00058670519 -389.39377 0 102400 -389.39377 -389.39377 -9.1474795e-06 -1.2034539e-05 -7.1032485e-06 -8.3046507e-06 -389.39377 0 102500 -389.39377 -389.39377 1.5770594e-08 1.3646161e-08 1.9477175e-08 1.4188446e-08 -389.39377 0 102600 -389.39377 -389.39377 1.8256702e-09 1.423916e-09 2.0276978e-09 2.0253967e-09 -389.39377 0 102621 -389.39377 -389.39377 2.081859e-09 2.0713009e-09 1.733457e-09 2.4408192e-09 -389.39377 0 Loop time of 0.707256 on 1 procs for 743 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 = -389.393757659 -389.393765297 -389.393765297 Force two-norm initial, final = 0.0288563 4.70297e-12 Force max component initial, final = 0.0222841 2.94316e-12 Final line search alpha, max atom move = 1 2.94316e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62209 | 0.62209 | 0.62209 | 0.0 | 87.96 Neigh | 0.0023587 | 0.0023587 | 0.0023587 | 0.0 | 0.33 Comm | 0.019555 | 0.019555 | 0.019555 | 0.0 | 2.76 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.10 Other | | 0.06235 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 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 : 102621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102621 -389.39764 -389.39764 -11.664835 -12.186183 -4.8533185 -17.955004 -389.39764 0 102700 -389.39765 -389.39765 0.49257563 0.15154187 0.5245518 0.80163323 -389.39765 0 102800 -389.39765 -389.39765 -0.00026154026 -0.00031091525 -0.00025100111 -0.00022270443 -389.39765 0 102900 -389.39765 -389.39765 -9.2725326e-07 -1.9293458e-06 -1.4482243e-06 5.9581025e-07 -389.39765 0 103000 -389.39765 -389.39765 -1.2178346e-06 -1.2931719e-06 -1.19126e-06 -1.169072e-06 -389.39765 0 103064 -389.39765 -389.39765 -3.9424335e-11 8.0975008e-10 9.5450975e-10 -1.8825328e-09 -389.39765 0 Loop time of 0.43196 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397643647 -389.397650763 -389.397650763 Force two-norm initial, final = 0.0279575 6.41648e-12 Force max component initial, final = 0.0216499 2.26993e-12 Final line search alpha, max atom move = 1 2.26993e-12 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37819 | 0.37819 | 0.37819 | 0.0 | 87.55 Neigh | 0.0023131 | 0.0023131 | 0.0023131 | 0.0 | 0.54 Comm | 0.012054 | 0.012054 | 0.012054 | 0.0 | 2.79 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.11 Other | | 0.03885 | | | 8.99 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: 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 : 103064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103064 -389.40142 -389.40142 -11.246315 -11.660513 -4.7246871 -17.353744 -389.40142 0 103100 -389.40142 -389.40142 -0.075916878 -0.75337291 0.1088693 0.41675297 -389.40142 0 103200 -389.40143 -389.40143 0.0018623019 0.00076846147 0.0021311518 0.0026872924 -389.40143 0 103300 -389.40143 -389.40143 8.6652464e-05 -0.00029534948 0.00072638694 -0.00017108007 -389.40143 0 103400 -389.40143 -389.40143 -3.3003012e-05 -2.1112844e-05 -5.6129964e-05 -2.1766229e-05 -389.40143 0 103500 -389.40143 -389.40143 -3.8897587e-09 5.9271612e-09 2.3995696e-08 -4.1592133e-08 -389.40143 0 103600 -389.40143 -389.40143 -9.4514352e-09 -8.548305e-09 -8.2704796e-09 -1.1535521e-08 -389.40143 0 103608 -389.40143 -389.40143 -8.2629119e-09 5.1561258e-09 -3.3492484e-08 3.5476224e-09 -389.40143 0 Loop time of 0.528834 on 1 procs for 544 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 = -389.401418596 -389.401425159 -389.401425159 Force two-norm initial, final = 0.0269456 4.1851e-11 Force max component initial, final = 0.0209245 4.0383e-11 Final line search alpha, max atom move = 1 4.0383e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46413 | 0.46413 | 0.46413 | 0.0 | 87.76 Neigh | 0.0023468 | 0.0023468 | 0.0023468 | 0.0 | 0.44 Comm | 0.014608 | 0.014608 | 0.014608 | 0.0 | 2.76 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.10 Other | | 0.0471 | | | 8.91 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: 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 : 103608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103608 -389.40506 -389.40506 -10.780169 -11.096107 -4.5666959 -16.677704 -389.40506 0 103700 -389.40507 -389.40507 0.024443015 0.014858423 0.090136422 -0.031665801 -389.40507 0 103800 -389.40507 -389.40507 -0.010919379 -0.014032425 -0.018017561 -0.00070815237 -389.40507 0 103900 -389.40507 -389.40507 -0.0016845138 -0.0029571722 -0.002301635 0.00020526594 -389.40507 0 104000 -389.40507 -389.40507 -7.1623239e-07 -5.5048464e-07 8.9804278e-07 -2.4962553e-06 -389.40507 0 104100 -389.40507 -389.40507 2.2548939e-08 1.8394273e-08 2.218368e-08 2.7068863e-08 -389.40507 0 104180 -389.40507 -389.40507 4.4326419e-10 1.089509e-09 1.5278981e-09 -1.2876145e-09 -389.40507 0 Loop time of 0.555139 on 1 procs for 572 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 = -389.405062796 -389.405068781 -389.405068781 Force two-norm initial, final = 0.0258237 4.21721e-12 Force max component initial, final = 0.020109 1.84221e-12 Final line search alpha, max atom move = 1 1.84221e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4887 | 0.4887 | 0.4887 | 0.0 | 88.03 Neigh | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.28 Comm | 0.015398 | 0.015398 | 0.015398 | 0.0 | 2.77 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.10 Other | | 0.04882 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 104180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104180 -389.40856 -389.40856 -10.263791 -10.488212 -4.3811072 -15.922054 -389.40856 0 104200 -389.40856 -389.40856 0.13740586 -0.88826804 0.86331989 0.43716575 -389.40856 0 104300 -389.40856 -389.40856 0.26048514 0.82379585 -0.085737193 0.043396759 -389.40856 0 104400 -389.40856 -389.40856 0.11591463 0.13313167 0.1236609 0.090951331 -389.40856 0 104500 -389.40856 -389.40856 0.093298827 0.1169523 0.00051806037 0.16242612 -389.40856 0 104600 -389.40856 -389.40856 0.00068997763 0.00092632506 0.0011492831 -5.6752883e-06 -389.40856 0 104700 -389.40856 -389.40856 7.57144e-05 6.4820011e-05 0.00010065292 6.1670265e-05 -389.40856 0 104800 -389.40856 -389.40856 1.4648404e-07 -2.2592509e-06 1.729847e-06 9.6885606e-07 -389.40856 0 104804 -389.40856 -389.40856 4.5415058e-06 7.6970292e-06 2.9732312e-06 2.9542572e-06 -389.40856 0 Loop time of 0.616602 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408556312 -389.408561701 -389.408561701 Force two-norm initial, final = 0.0245848 1.07816e-08 Force max component initial, final = 0.0191976 9.28042e-09 Final line search alpha, max atom move = 1 9.28042e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54227 | 0.54227 | 0.54227 | 0.0 | 87.95 Neigh | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 0.25 Comm | 0.017081 | 0.017081 | 0.017081 | 0.0 | 2.77 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.11 Other | | 0.05488 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 104804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104804 -389.41188 -389.41188 -9.694277 -9.8340245 -4.1674162 -15.08139 -389.41188 0 104900 -389.41188 -389.41188 0.03546625 0.092106069 0.029290868 -0.014998188 -389.41188 0 105000 -389.41188 -389.41188 0.2180302 0.21148473 0.30809896 0.1345069 -389.41188 0 105100 -389.41188 -389.41188 0.00043975252 0.00093776158 0.0017218538 -0.0013403578 -389.41188 0 105200 -389.41188 -389.41188 8.8898858e-05 0.0001332313 0.00017421511 -4.0749837e-05 -389.41188 0 105300 -389.41188 -389.41188 -7.4363996e-06 -7.3301249e-06 -8.2269785e-06 -6.7520954e-06 -389.41188 0 105400 -389.41188 -389.41188 6.7879542e-10 -2.0896065e-09 4.0276515e-09 9.834125e-11 -389.41188 0 105492 -389.41188 -389.41188 -7.3009678e-09 -8.0096677e-09 -6.7891436e-09 -7.104092e-09 -389.41188 0 Loop time of 0.666304 on 1 procs for 688 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 = -389.411879075 -389.411883856 -389.411883856 Force two-norm initial, final = 0.0232217 1.90109e-11 Force max component initial, final = 0.0181837 9.65722e-12 Final line search alpha, max atom move = 1 9.65722e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58546 | 0.58546 | 0.58546 | 0.0 | 87.87 Neigh | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.23 Comm | 0.018615 | 0.018615 | 0.018615 | 0.0 | 2.79 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.10 Other | | 0.05989 | | | 8.99 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: 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 : 105492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105492 -389.41501 -389.41501 -9.0732927 -9.1378063 -3.9250975 -14.156974 -389.41501 0 105500 -389.41501 -389.41501 4.5296238 3.4873353 4.0223621 6.0791739 -389.41501 0 105600 -389.41502 -389.41502 -0.035769062 -0.064176727 -0.015249486 -0.027880972 -389.41502 0 105700 -389.41502 -389.41502 -2.1227026e-05 0.00039804123 -0.0007292786 0.00026755629 -389.41502 0 105800 -389.41502 -389.41502 -9.4213285e-08 1.325366e-07 5.8777823e-07 -1.0029547e-06 -389.41502 0 105900 -389.41502 -389.41502 5.707129e-08 2.0462228e-08 6.5965052e-08 8.478659e-08 -389.41502 0 105940 -389.41502 -389.41502 1.0755821e-08 8.6839746e-09 1.2759562e-08 1.0823925e-08 -389.41502 0 Loop time of 0.438071 on 1 procs for 448 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 = -389.415010955 -389.415015125 -389.415015125 Force two-norm initial, final = 0.0217383 2.66692e-11 Force max component initial, final = 0.0170689 1.53837e-11 Final line search alpha, max atom move = 1 1.53837e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38431 | 0.38431 | 0.38431 | 0.0 | 87.73 Neigh | 0.002003 | 0.002003 | 0.002003 | 0.0 | 0.46 Comm | 0.012226 | 0.012226 | 0.012226 | 0.0 | 2.79 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.10 Other | | 0.039 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 105940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105940 -389.41793 -389.41793 -8.4035352 -8.4023876 -3.6555254 -13.152692 -389.41793 0 106000 -389.41794 -389.41794 -0.22855368 -0.30299153 -0.24044036 -0.14222915 -389.41794 0 106100 -389.41794 -389.41794 0.14211353 0.15083891 0.11978989 0.15571178 -389.41794 0 106200 -389.41794 -389.41794 -0.0058365911 0.043561911 -0.0098282184 -0.051243466 -389.41794 0 106300 -389.41794 -389.41794 0.00763155 0.00047533345 -0.00075294296 0.023172259 -389.41794 0 106400 -389.41794 -389.41794 -0.00054732848 0.00028719619 -0.00099090436 -0.00093827728 -389.41794 0 106500 -389.41794 -389.41794 5.4583081e-07 2.4540094e-07 6.6367643e-07 7.2841506e-07 -389.41794 0 106600 -389.41794 -389.41794 9.520875e-08 9.4470306e-08 7.5429692e-08 1.1572625e-07 -389.41794 0 106700 -389.41794 -389.41794 2.1161852e-08 1.4790233e-08 2.0789332e-08 2.7905989e-08 -389.41794 0 106704 -389.41794 -389.41794 -4.4572715e-09 -2.6309942e-08 1.4440509e-08 -1.5023805e-09 -389.41794 0 Loop time of 0.720397 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417931827 -389.417935392 -389.417935392 Force two-norm initial, final = 0.0201402 3.6504e-11 Force max component initial, final = 0.0158578 3.17209e-11 Final line search alpha, max atom move = 1 3.17209e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63429 | 0.63429 | 0.63429 | 0.0 | 88.05 Neigh | 0.0019982 | 0.0019982 | 0.0019982 | 0.0 | 0.28 Comm | 0.019979 | 0.019979 | 0.019979 | 0.0 | 2.77 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.03 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.10 Other | | 0.06317 | | | 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: 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 : 106704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106704 -389.42062 -389.42062 -7.6843093 -7.6314622 -3.3567182 -12.064747 -389.42062 0 106800 -389.42062 -389.42062 -0.37777009 0.13441586 -0.60995158 -0.65777454 -389.42062 0 106900 -389.42062 -389.42062 -0.12474017 -0.18596459 -0.25967138 0.071415452 -389.42062 0 107000 -389.42062 -389.42062 -0.0070274587 -0.0021132812 -0.0080951764 -0.010873919 -389.42062 0 107100 -389.42062 -389.42062 -0.00021085067 -0.0022102398 -0.0025330766 0.0041107644 -389.42062 0 107200 -389.42062 -389.42062 -3.1434744e-07 -6.9782624e-07 -8.0183958e-07 5.566235e-07 -389.42062 0 107211 -389.42062 -389.42062 7.1741145e-09 -3.2637174e-08 1.5087016e-07 -9.6710645e-08 -389.42062 0 Loop time of 0.499467 on 1 procs for 507 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42062164 -389.420624614 -389.420624614 Force two-norm initial, final = 0.0184252 4.95105e-10 Force max component initial, final = 0.0145459 1.81894e-10 Final line search alpha, max atom move = 1 1.81894e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43865 | 0.43865 | 0.43865 | 0.0 | 87.82 Neigh | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.32 Comm | 0.013871 | 0.013871 | 0.013871 | 0.0 | 2.78 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.10 Other | | 0.04472 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 107211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107211 -389.42306 -389.42306 -6.9201252 -6.8278567 -3.0314681 -10.901051 -389.42306 0 107300 -389.42306 -389.42306 0.00024981354 -0.0021780073 -0.0006519576 0.0035794055 -389.42306 0 107400 -389.42306 -389.42306 2.6673362e-05 2.5040863e-05 9.3618051e-06 4.5617418e-05 -389.42306 0 107500 -389.42306 -389.42306 3.8417137e-07 -7.1981922e-07 -3.3040702e-07 2.2027403e-06 -389.42306 0 107600 -389.42306 -389.42306 2.5758352e-08 -2.1194666e-07 1.3185679e-07 1.5736493e-07 -389.42306 0 107677 -389.42306 -389.42306 1.8081566e-09 8.7311827e-10 1.961192e-09 2.5901594e-09 -389.42306 0 Loop time of 0.44248 on 1 procs for 466 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423060484 -389.423062892 -389.423062892 Force two-norm initial, final = 0.0166036 1.06123e-11 Force max component initial, final = 0.0131428 3.1228e-12 Final line search alpha, max atom move = 1 3.1228e-12 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38855 | 0.38855 | 0.38855 | 0.0 | 87.81 Neigh | 0.0021219 | 0.0021219 | 0.0021219 | 0.0 | 0.48 Comm | 0.012074 | 0.012074 | 0.012074 | 0.0 | 2.73 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.11 Other | | 0.03916 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107677 -389.42523 -389.42523 -6.1094184 -5.9943822 -2.6772319 -9.6566413 -389.42523 0 107700 -389.42523 -389.42523 0.1420292 -0.52503699 0.75753338 0.19359121 -389.42523 0 107800 -389.42523 -389.42523 0.14173952 0.1650434 0.10686553 0.15330964 -389.42523 0 107900 -389.42523 -389.42523 0.0025673316 0.0066902018 0.011768018 -0.010756225 -389.42523 0 108000 -389.42523 -389.42523 0.0024983506 0.0033703978 0.0019810845 0.0021435694 -389.42523 0 108100 -389.42523 -389.42523 8.3492567e-05 0.00021428964 -0.00014364496 0.00017983301 -389.42523 0 108200 -389.42523 -389.42523 -2.4080999e-08 -3.3106674e-08 -1.2021439e-08 -2.7114884e-08 -389.42523 0 108300 -389.42523 -389.42523 2.0980992e-09 6.2140784e-09 1.394233e-09 -1.3140136e-09 -389.42523 0 108312 -389.42523 -389.42523 -2.2031319e-09 -2.9126129e-09 1.4766082e-09 -5.1733909e-09 -389.42523 0 Loop time of 0.629732 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425228663 -389.425230539 -389.425230539 Force two-norm initial, final = 0.0146714 7.62649e-12 Force max component initial, final = 0.0116423 6.23719e-12 Final line search alpha, max atom move = 1 6.23719e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55262 | 0.55262 | 0.55262 | 0.0 | 87.75 Neigh | 0.0020177 | 0.0020177 | 0.0020177 | 0.0 | 0.32 Comm | 0.018031 | 0.018031 | 0.018031 | 0.0 | 2.86 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.10 Other | | 0.05627 | | | 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: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108312 -389.42711 -389.42711 -5.2568195 -5.1360594 -2.296062 -8.338337 -389.42711 0 108400 -389.42711 -389.42711 -0.15365462 0.010919815 -0.24702978 -0.22485391 -389.42711 0 108500 -389.42711 -389.42711 -0.0018769854 0.0077582925 -0.0088138027 -0.0045754462 -389.42711 0 108600 -389.42711 -389.42711 -0.00026952834 -0.0010422895 0.001014003 -0.0007802986 -389.42711 0 108700 -389.42711 -389.42711 -0.00052662474 -0.00074278515 -0.00032484604 -0.00051224305 -389.42711 0 108800 -389.42711 -389.42711 1.4144658e-07 1.5790485e-07 1.6442209e-07 1.0201282e-07 -389.42711 0 108865 -389.42711 -389.42711 -1.0279428e-09 -1.3570311e-09 -1.4535201e-09 -2.7327726e-10 -389.42711 0 Loop time of 0.535508 on 1 procs for 553 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42710676 -389.42710815 -389.42710815 Force two-norm initial, final = 0.0126387 5.65926e-12 Force max component initial, final = 0.0100528 1.75237e-12 Final line search alpha, max atom move = 1 1.75237e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47176 | 0.47176 | 0.47176 | 0.0 | 88.10 Neigh | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.14 Comm | 0.014879 | 0.014879 | 0.014879 | 0.0 | 2.78 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.11 Other | | 0.04743 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108865 -389.42868 -389.42868 -4.3605643 -4.25418 -1.8863151 -6.941198 -389.42868 0 108900 -389.42868 -389.42868 0.61443272 1.475007 0.0301725 0.33811871 -389.42868 0 109000 -389.42868 -389.42868 0.31745105 0.23161883 0.6449579 0.075776417 -389.42868 0 109100 -389.42868 -389.42868 0.076606556 0.021862247 0.01560575 0.19235167 -389.42868 0 109148 -389.42868 -389.42868 0.06250617 -0.0028280289 0.063876912 0.12646963 -389.42868 0 Loop time of 0.261677 on 1 procs for 283 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 = -389.428675716 -389.428676672 -389.428676672 Force two-norm initial, final = 0.0105007 0.000190655 Force max component initial, final = 0.00836836 0.000152473 Final line search alpha, max atom move = 1 0.000152473 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23005 | 0.23005 | 0.23005 | 0.0 | 87.91 Neigh | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.46 Comm | 0.0071981 | 0.0071981 | 0.0071981 | 0.0 | 2.75 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.10 Other | | 0.02289 | | | 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: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109148 -389.42992 -389.42992 -3.363427 -3.3577395 -1.3863606 -5.3461809 -389.42992 0 109200 -389.42992 -389.42992 -0.15740994 -0.11857268 0.22274912 -0.57640625 -389.42992 0 109300 -389.42992 -389.42992 -0.011308043 0.01399923 -0.0091373632 -0.038785995 -389.42992 0 109400 -389.42992 -389.42992 -0.01798377 -0.020747894 2.9331539e-06 -0.033206349 -389.42992 0 109500 -389.42992 -389.42992 -0.00029177325 -0.003340302 0.00054177891 0.0019232033 -389.42992 0 109600 -389.42992 -389.42992 -2.0228831e-06 -2.0076444e-06 -2.2089716e-06 -1.8520332e-06 -389.42992 0 109700 -389.42992 -389.42992 1.7239265e-07 1.5745504e-07 1.5498867e-07 2.0473424e-07 -389.42992 0 109710 -389.42992 -389.42992 4.5587065e-09 -5.4326085e-08 7.7090195e-08 -9.0879901e-09 -389.42992 0 Loop time of 0.550158 on 1 procs for 562 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 = -389.429916901 -389.429917484 -389.429917484 Force two-norm initial, final = 0.00813415 1.15526e-10 Force max component initial, final = 0.00644535 9.29393e-11 Final line search alpha, max atom move = 1 9.29393e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48476 | 0.48476 | 0.48476 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 2.77 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.10 Other | | 0.04953 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109710 -389.43081 -389.43081 -2.4519589 -2.4393903 -0.98565136 -3.9308349 -389.43081 0 109800 -389.43081 -389.43081 -0.060612379 -0.032054716 -0.046930402 -0.10285202 -389.43081 0 109900 -389.43081 -389.43081 -0.00080957203 -4.4656356e-05 -0.00091700574 -0.001467054 -389.43081 0 110000 -389.43081 -389.43081 -0.0003428026 -0.00031500738 -0.00029783568 -0.00041556474 -389.43081 0 110100 -389.43081 -389.43081 -2.2395745e-05 -6.5504637e-05 2.3461104e-05 -2.5143702e-05 -389.43081 0 110200 -389.43081 -389.43081 -1.7448339e-08 -2.4591932e-08 2.7400415e-09 -3.0493127e-08 -389.43081 0 110213 -389.43081 -389.43081 1.6958535e-08 1.8846077e-09 6.555359e-08 -1.6562594e-08 -389.43081 0 Loop time of 0.506878 on 1 procs for 503 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 = -389.430812146 -389.430812451 -389.430812451 Force two-norm initial, final = 0.00594351 8.8009e-11 Force max component initial, final = 0.00473899 7.90306e-11 Final line search alpha, max atom move = 1 7.90306e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4463 | 0.4463 | 0.4463 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013902 | 0.013902 | 0.013902 | 0.0 | 2.74 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.10 Other | | 0.04607 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110213 -389.43134 -389.43134 -1.4426035 -1.5136339 -0.49527307 -2.3189035 -389.43134 0 110300 -389.43134 -389.43134 -0.0078918591 -0.01025982 -0.0013117531 -0.012104004 -389.43134 0 110400 -389.43134 -389.43134 0.0016670625 0.0015577733 0.0020877252 0.001355689 -389.43134 0 110461 -389.43134 -389.43134 8.2594475e-05 -0.00037299616 0.00023037635 0.00039040323 -389.43134 0 Loop time of 0.229631 on 1 procs for 248 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 = -389.431343904 -389.431344011 -389.431344011 Force two-norm initial, final = 0.00353335 1.02008e-06 Force max component initial, final = 0.00279565 4.70666e-07 Final line search alpha, max atom move = 1 4.70666e-07 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2028 | 0.2028 | 0.2028 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065522 | 0.0065522 | 0.0065522 | 0.0 | 2.85 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.02 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.10 Other | | 0.02001 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110461 -389.4315 -389.4315 -0.39857803 -0.58007648 0.021799701 -0.63745729 -389.4315 0 110500 -389.4315 -389.4315 0.016763998 -0.024342436 0.061759258 0.012875172 -389.4315 0 110600 -389.4315 -389.4315 0.00024788838 0.00075817502 0.00026881052 -0.0002833204 -389.4315 0 110700 -389.4315 -389.4315 6.0171248e-07 6.9906889e-07 5.3326975e-07 5.7279881e-07 -389.4315 0 110800 -389.4315 -389.4315 5.1723056e-10 3.6012481e-10 -5.8738401e-10 1.7789509e-09 -389.4315 0 110818 -389.4315 -389.4315 -7.124103e-09 -1.0063523e-08 2.8296698e-09 -1.4138456e-08 -389.4315 0 Loop time of 0.353909 on 1 procs for 357 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 = -389.431495234 -389.431495242 -389.431495242 Force two-norm initial, final = 0.00107656 2.1471e-11 Force max component initial, final = 0.00076851 1.70451e-11 Final line search alpha, max atom move = 1 1.70451e-11 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31103 | 0.31103 | 0.31103 | 0.0 | 87.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009892 | 0.009892 | 0.009892 | 0.0 | 2.80 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.10 Other | | 0.03254 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:47 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.01481 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, 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 -388.82662 -388.82662 1769.8082 666.85215 666.85215 3975.7202 -388.82662 0 100 -389.45292 -389.45292 -208.11503 -354.11731 -348.18666 77.958893 -389.45292 0 200 -389.46818 -389.46818 -5.0871142 -4.2936124 -5.4167612 -5.5509689 -389.46818 0 300 -389.46883 -389.46883 -3.5223618 -40.064069 -11.505535 41.002519 -389.46883 0 400 -389.4689 -389.4689 0.15635793 0.21382713 -0.4157772 0.67102386 -389.4689 0 500 -389.4689 -389.4689 -0.38902424 0.32082545 -1.1277203 -0.36017792 -389.4689 0 600 -389.4689 -389.4689 -0.063701555 -0.10177112 0.17264233 -0.26197588 -389.4689 0 700 -389.4689 -389.4689 -0.050839548 -0.19230781 -0.053438241 0.093227403 -389.4689 0 800 -389.4689 -389.4689 -0.010081597 -0.0070843616 -0.015733655 -0.0074267749 -389.4689 0 900 -389.4689 -389.4689 -2.8483071e-05 0.00026279251 0.00014550018 -0.00049374191 -389.4689 0 978 -389.4689 -389.4689 2.2264976e-06 1.3930809e-06 5.6714461e-06 -3.8503423e-07 -389.4689 0 Loop time of 1.05544 on 1 procs for 978 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 = -388.826622767 -389.468900896 -389.468900896 Force two-norm initial, final = 5.31479 7.97501e-09 Force max component initial, final = 4.78045 6.85249e-09 Final line search alpha, max atom move = 1 6.85249e-09 Iterations, force evaluations = 978 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81009 | 0.81009 | 0.81009 | 0.0 | 76.75 Neigh | 0.12604 | 0.12604 | 0.12604 | 0.0 | 11.94 Comm | 0.035128 | 0.035128 | 0.035128 | 0.0 | 3.33 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08402 | | | 7.96 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: 19561 ave 19561 max 19561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19561 Ave neighs/atom = 168.629 Neighbor list builds = 267 Dangerous builds = 191 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978 -389.20712 -389.20712 -1081.2449 -902.49901 -882.72743 -1458.5083 -389.20712 0 1000 -389.5508 -389.5508 -376.19578 -384.23231 -494.53314 -249.82189 -389.5508 0 1100 -389.63708 -389.63708 -74.543631 -46.450324 -114.11988 -63.06069 -389.63708 0 1200 -389.64688 -389.64688 20.114992 -72.318722 90.38788 42.275817 -389.64688 0 1300 -389.64867 -389.64867 -32.126687 -33.651038 -39.814183 -22.914839 -389.64867 0 1400 -389.64973 -389.64973 -1.5767095 -5.3837282 2.1907501 -1.5371505 -389.64973 0 1500 -389.64981 -389.64981 -2.490152 -7.0385285 2.0308436 -2.4627711 -389.64981 0 1600 -389.64983 -389.64983 1.3578324 2.0264115 1.0511438 0.99594179 -389.64983 0 1700 -389.64985 -389.64985 1.5815125 1.6059303 1.547778 1.5908291 -389.64985 0 1800 -389.64986 -389.64986 0.49213762 0.70035487 0.40722957 0.36882841 -389.64986 0 1900 -389.64986 -389.64986 0.18716511 0.17388174 0.15191204 0.23570156 -389.64986 0 2000 -389.64986 -389.64986 0.33042987 0.089143644 0.56588497 0.336261 -389.64986 0 2100 -389.64986 -389.64986 0.0023876038 0.012389262 0.0039975537 -0.0092240046 -389.64986 0 2200 -389.64986 -389.64986 -0.19559181 -0.2001085 -0.16865445 -0.21801249 -389.64986 0 2300 -389.64986 -389.64986 -0.00012794166 0.012322991 -0.0036261184 -0.0090806971 -389.64986 0 2400 -389.64986 -389.64986 3.7911556e-05 3.6451658e-05 4.0944595e-05 3.6338415e-05 -389.64986 0 2500 -389.64986 -389.64986 1.2802247e-06 8.6540723e-07 3.320435e-06 -3.4516814e-07 -389.64986 0 2600 -389.64986 -389.64986 -1.7761793e-06 -1.7320113e-06 -1.5260795e-06 -2.0704471e-06 -389.64986 0 2700 -389.64986 -389.64986 1.0481285e-09 -3.3616289e-09 -1.630599e-09 8.1366135e-09 -389.64986 0 2800 -389.64986 -389.64986 7.1980231e-09 1.0717546e-08 1.8013912e-08 -7.1373885e-09 -389.64986 0 2900 -389.64986 -389.64986 3.3015236e-09 3.4407899e-09 1.9364149e-09 4.5273662e-09 -389.64986 0 2912 -389.64986 -389.64986 4.7879995e-09 4.5010711e-09 2.2890393e-09 7.5738881e-09 -389.64986 0 Loop time of 2.03857 on 1 procs for 1934 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 = -389.207123804 -389.649855614 -389.649855614 Force two-norm initial, final = 2.49455 1.16349e-11 Force max component initial, final = 1.76163 9.14613e-12 Final line search alpha, max atom move = 1 9.14613e-12 Iterations, force evaluations = 1934 3867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6568 | 1.6568 | 1.6568 | 0.0 | 81.27 Neigh | 0.14952 | 0.14952 | 0.14952 | 0.0 | 7.33 Comm | 0.063 | 0.063 | 0.063 | 0.0 | 3.09 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1688 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 328 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2912 -389.33717 -389.33717 1088.5559 308.0554 464.84946 2492.7627 -389.33717 0 3000 -389.38281 -389.38281 22.372388 31.405646 101.1491 -65.437579 -389.38281 0 3100 -389.38583 -389.38583 -2.9581562 7.3703629 -13.862912 -2.381919 -389.38583 0 3200 -389.38586 -389.38586 0.016288276 0.19932937 -0.1429888 -0.0074757423 -389.38586 0 3300 -389.38586 -389.38586 -1.3260116 -1.1467326 -1.541237 -1.2900653 -389.38586 0 3400 -389.38586 -389.38586 -0.21173335 -0.1730155 -0.28236401 -0.17982053 -389.38586 0 3500 -389.38586 -389.38586 -0.21543672 -0.12483688 -0.28219558 -0.23927768 -389.38586 0 3600 -389.38586 -389.38586 -0.017677086 -0.020431323 -0.017063613 -0.015536321 -389.38586 0 3700 -389.38586 -389.38586 0.031459395 0.021642572 0.041675078 0.031060533 -389.38586 0 3800 -389.38586 -389.38586 0.00025495407 0.0005452133 -1.5616459e-05 0.00023526539 -389.38586 0 3900 -389.38586 -389.38586 1.5752126e-05 1.7428645e-05 1.4124405e-05 1.5703329e-05 -389.38586 0 4000 -389.38586 -389.38586 7.9632381e-08 1.0527573e-07 -3.3625667e-09 1.3698398e-07 -389.38586 0 4072 -389.38586 -389.38586 7.58493e-09 1.0009345e-08 7.3589487e-09 5.3864966e-09 -389.38586 0 Loop time of 1.16695 on 1 procs for 1160 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 = -389.337168314 -389.385861307 -389.385861307 Force two-norm initial, final = 3.1047 1.84828e-11 Force max component initial, final = 2.99996 1.20688e-11 Final line search alpha, max atom move = 1 1.20688e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96371 | 0.96371 | 0.96371 | 0.0 | 82.58 Neigh | 0.070507 | 0.070507 | 0.070507 | 0.0 | 6.04 Comm | 0.034976 | 0.034976 | 0.034976 | 0.0 | 3.00 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.10 Other | | 0.09635 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 169 Dangerous builds = 121 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4072 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4072 -389.38583 -389.38583 5.6644977 -1.3705536 2.2038219 16.160225 -389.38583 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4072 -389.38583 -389.38583 5.6644977 -1.3705536 2.2038219 16.160225 -389.38583 0 4100 -389.38583 -389.38583 0.22847392 0.31994432 0.19522287 0.17025457 -389.38583 0 4200 -389.38583 -389.38583 -0.094398289 -0.10291706 -0.091534478 -0.088743329 -389.38583 0 4300 -389.38583 -389.38583 0.0039389478 0.043267783 -0.0023804834 -0.029070457 -389.38583 0 4400 -389.38583 -389.38583 -0.016411427 0.016701593 -0.007738687 -0.058197187 -389.38583 0 4500 -389.38583 -389.38583 0.020021628 0.022742743 0.018925685 0.018396454 -389.38583 0 4600 -389.38583 -389.38583 3.0224472e-05 2.9493616e-05 3.3872937e-05 2.7306863e-05 -389.38583 0 4700 -389.38583 -389.38583 -3.3635002e-08 -6.5330108e-08 -1.5355457e-08 -2.021944e-08 -389.38583 0 4757 -389.38583 -389.38583 6.0752321e-09 -1.2484914e-08 1.462573e-08 1.608488e-08 -389.38583 0 Loop time of 0.64991 on 1 procs for 685 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 = -389.385826841 -389.385828272 -389.385828272 Force two-norm initial, final = 0.0198518 3.22281e-11 Force max component initial, final = 0.0194833 1.93922e-11 Final line search alpha, max atom move = 1 1.93922e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57217 | 0.57217 | 0.57217 | 0.0 | 88.04 Neigh | 0.0027373 | 0.0027373 | 0.0027373 | 0.0 | 0.42 Comm | 0.017694 | 0.017694 | 0.017694 | 0.0 | 2.72 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.10 Other | | 0.05652 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4757 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4757 -389.38585 -389.38585 5.4717635 -1.5589124 2.182186 15.792017 -389.38585 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4757 -389.38585 -389.38585 5.4717635 -1.5589124 2.182186 15.792017 -389.38585 0 4800 -389.38585 -389.38585 2.1455133 1.9499808 2.8539913 1.6325678 -389.38585 0 4900 -389.38585 -389.38585 0.052714577 0.064198573 -0.0056089919 0.099554151 -389.38585 0 5000 -389.38585 -389.38585 0.0065132885 0.019938274 -0.012848434 0.012450026 -389.38585 0 5100 -389.38585 -389.38585 0.00035151925 1.2705396e-05 0.0005616485 0.00048020385 -389.38585 0 5119 -389.38585 -389.38585 -0.0012594045 -0.0012597465 -0.0012607602 -0.0012577067 -389.38585 0 Loop time of 0.348276 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385847052 -389.385848421 -389.385848421 Force two-norm initial, final = 0.019436 2.63921e-06 Force max component initial, final = 0.0190395 1.52005e-06 Final line search alpha, max atom move = 1 1.52005e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30494 | 0.30494 | 0.30494 | 0.0 | 87.56 Neigh | 0.002959 | 0.002959 | 0.002959 | 0.0 | 0.85 Comm | 0.0096273 | 0.0096273 | 0.0096273 | 0.0 | 2.76 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.10 Other | | 0.03031 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5119 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5119 -389.38583 -389.38583 -2.7140059 0.79989537 -1.0928863 -7.8490269 -389.38583 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5119 -389.38583 -389.38583 -2.7140059 0.79989537 -1.0928863 -7.8490269 -389.38583 0 5200 -389.38583 -389.38583 0.12898044 0.10162822 0.14803015 0.13728296 -389.38583 0 5300 -389.38583 -389.38583 0.034738912 0.049102833 0.024989782 0.03012412 -389.38583 0 5400 -389.38583 -389.38583 0.0085603077 0.015274908 0.0038537625 0.0065522525 -389.38583 0 5500 -389.38583 -389.38583 -0.00076395172 0.0018829213 0.00062055838 -0.0047953348 -389.38583 0 5600 -389.38583 -389.38583 -6.2929487e-06 -6.3874893e-06 -5.9705925e-06 -6.5207644e-06 -389.38583 0 5700 -389.38583 -389.38583 1.2915042e-10 2.6099557e-09 5.4018242e-10 -2.7626869e-09 -389.38583 0 5723 -389.38583 -389.38583 9.5315733e-10 8.3692762e-10 1.0416099e-09 9.8093444e-10 -389.38583 0 Loop time of 0.59775 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 = -389.385831403 -389.385831741 -389.385831741 Force two-norm initial, final = 0.00966566 2.41728e-12 Force max component initial, final = 0.00946321 1.25581e-12 Final line search alpha, max atom move = 1 1.25581e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52583 | 0.52583 | 0.52583 | 0.0 | 87.97 Neigh | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.20 Comm | 0.016455 | 0.016455 | 0.016455 | 0.0 | 2.75 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.11 Other | | 0.05351 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5723 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5723 -389.38583 -389.38583 -2.7608305 0.75430511 -1.0970648 -7.9397318 -389.38583 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5723 -389.38583 -389.38583 -2.7608305 0.75430511 -1.0970648 -7.9397318 -389.38583 0 5800 -389.38583 -389.38583 -0.15850649 0.011610663 -0.32851546 -0.15861468 -389.38583 0 5900 -389.38583 -389.38583 0.0005173426 0.00047550841 0.00071198691 0.00036453249 -389.38583 0 6000 -389.38583 -389.38583 -6.8215032e-06 -7.6283891e-06 -9.2459314e-06 -3.5901891e-06 -389.38583 0 6100 -389.38583 -389.38583 2.5099923e-08 1.1883175e-07 -1.9565883e-07 1.5212685e-07 -389.38583 0 6140 -389.38583 -389.38583 5.3857247e-08 -1.1693282e-07 4.3490421e-08 2.3501414e-07 -389.38583 0 Loop time of 0.402505 on 1 procs for 417 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 = -389.385827926 -389.385828272 -389.385828272 Force two-norm initial, final = 0.00976746 3.25426e-10 Force max component initial, final = 0.00957252 2.83346e-10 Final line search alpha, max atom move = 1 2.83346e-10 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35433 | 0.35433 | 0.35433 | 0.0 | 88.03 Neigh | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.20 Comm | 0.011062 | 0.011062 | 0.011062 | 0.0 | 2.75 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.11 Other | | 0.0358 | | | 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: 19518 ave 19518 max 19518 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 ... Setting up Verlet run ... Unit style : metal Current step : 6140 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6140 -389.38584 -389.38584 -2.8088583 0.70720114 -1.1025251 -8.0312508 -389.38584 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6140 -389.38584 -389.38584 -2.8088583 0.70720114 -1.1025251 -8.0312508 -389.38584 0 6200 -389.38584 -389.38584 0.036112434 0.032755343 0.041148283 0.034433675 -389.38584 0 6300 -389.38584 -389.38584 -0.002958967 -0.0025458847 -0.0035221536 -0.0028088626 -389.38584 0 6400 -389.38584 -389.38584 -0.00010000845 -0.00013257658 2.0250554e-05 -0.00018769933 -389.38584 0 6500 -389.38584 -389.38584 1.1395916e-08 3.8711005e-07 -3.1856354e-07 -3.4358758e-08 -389.38584 0 6589 -389.38584 -389.38584 -2.5738893e-09 -3.4161465e-09 -3.1587114e-09 -1.1468101e-09 -389.38584 0 Loop time of 0.420737 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385837745 -389.385838098 -389.385838098 Force two-norm initial, final = 0.00987079 6.52992e-12 Force max component initial, final = 0.00968282 4.11862e-12 Final line search alpha, max atom move = 1 4.11862e-12 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37126 | 0.37126 | 0.37126 | 0.0 | 88.24 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.18 Comm | 0.011452 | 0.011452 | 0.011452 | 0.0 | 2.72 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.10 Other | | 0.03675 | | | 8.74 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: 19518 ave 19518 max 19518 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 ... Setting up Verlet run ... Unit style : metal Current step : 6589 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6589 -389.38583 -389.38583 1.4106355 -0.3476462 0.55121511 4.0283375 -389.38583 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6589 -389.38583 -389.38583 1.4106355 -0.3476462 0.55121511 4.0283375 -389.38583 0 6600 -389.38583 -389.38583 0.29820334 0.3409441 0.424039 0.12962693 -389.38583 0 6700 -389.38583 -389.38583 0.020880215 0.021075737 0.018580217 0.022984692 -389.38583 0 6800 -389.38583 -389.38583 -2.0986008e-05 -1.8212117e-05 -3.6007702e-05 -8.7382037e-06 -389.38583 0 6900 -389.38583 -389.38583 3.8023967e-08 3.5662275e-08 3.6083529e-08 4.2326097e-08 -389.38583 0 6944 -389.38583 -389.38583 -1.5675028e-09 -8.3156356e-11 -4.9143818e-09 2.950296e-10 -389.38583 0 Loop time of 0.335201 on 1 procs for 355 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 = -389.385831429 -389.385831518 -389.385831518 Force two-norm initial, final = 0.00494972 9.41263e-12 Force max component initial, final = 0.00485671 5.92498e-12 Final line search alpha, max atom move = 1 5.92498e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29562 | 0.29562 | 0.29562 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090683 | 0.0090683 | 0.0090683 | 0.0 | 2.71 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.10 Other | | 0.03011 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 6944 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6944 -389.38583 -389.38583 1.3978839 -0.3604104 0.5497065 4.0043556 -389.38583 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6944 -389.38583 -389.38583 1.3978839 -0.3604104 0.5497065 4.0043556 -389.38583 0 7000 -389.38583 -389.38583 0.00010716138 0.01007296 -0.020346418 0.010594943 -389.38583 0 7100 -389.38583 -389.38583 0.00013009069 -0.00018731368 0.0010227576 -0.00044517189 -389.38583 0 7200 -389.38583 -389.38583 -3.0961455e-07 2.8840783e-06 1.5825114e-06 -5.3954333e-06 -389.38583 0 7215 -389.38583 -389.38583 1.24277e-06 5.8841588e-06 4.0762301e-06 -6.2320789e-06 -389.38583 0 Loop time of 0.280716 on 1 procs for 271 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 = -389.385828184 -389.385828272 -389.385828272 Force two-norm initial, final = 0.0049226 1.15255e-08 Force max component initial, final = 0.00482781 7.51362e-09 Final line search alpha, max atom move = 1 7.51362e-09 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24702 | 0.24702 | 0.24702 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076926 | 0.0076926 | 0.0076926 | 0.0 | 2.74 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.10 Other | | 0.02566 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 7215 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7215 -389.38583 -389.38583 1.3864046 -0.37139737 0.54839806 3.9822132 -389.38583 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7215 -389.38583 -389.38583 1.3864046 -0.37139737 0.54839806 3.9822132 -389.38583 0 7300 -389.38583 -389.38583 0.0094423527 0.0017130862 0.013454042 0.01315993 -389.38583 0 7400 -389.38583 -389.38583 0.00023452119 0.00022541816 0.0002002934 0.00027785201 -389.38583 0 7482 -389.38583 -389.38583 1.4183487e-07 -1.281199e-07 1.7050931e-06 -1.1514686e-06 -389.38583 0 Loop time of 0.242834 on 1 procs for 267 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 = -389.385828263 -389.38582835 -389.38582835 Force two-norm initial, final = 0.00489756 5.64481e-09 Force max component initial, final = 0.00480113 2.05574e-09 Final line search alpha, max atom move = 1 2.05574e-09 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2149 | 0.2149 | 0.2149 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065889 | 0.0065889 | 0.0065889 | 0.0 | 2.71 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.10 Other | | 0.02103 | | | 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: 19518 ave 19518 max 19518 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 : 7482 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7482 -389.38583 -389.38583 -0.6917662 0.18710721 -0.27424791 -1.9881579 -389.38583 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7482 -389.38583 -389.38583 -0.6917662 0.18710721 -0.27424791 -1.9881579 -389.38583 0 7500 -389.38583 -389.38583 -0.1198516 -0.25062391 -0.0797907 -0.029140178 -389.38583 0 7600 -389.38583 -389.38583 -0.0027574009 -0.0050839907 0.01115728 -0.014345492 -389.38583 0 7700 -389.38583 -389.38583 -4.8874219e-05 -9.4735809e-05 -4.9453922e-05 -2.4329262e-06 -389.38583 0 7800 -389.38583 -389.38583 -1.0222959e-06 -1.1996639e-06 -1.2156449e-06 -6.5157875e-07 -389.38583 0 7900 -389.38583 -389.38583 -7.9446045e-10 -1.9490923e-07 -5.0878249e-08 2.434041e-07 -389.38583 0 7959 -389.38583 -389.38583 2.1257382e-09 1.9616741e-09 2.5550154e-09 1.860525e-09 -389.38583 0 Loop time of 0.478775 on 1 procs for 477 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 = -389.385827874 -389.385827896 -389.385827896 Force two-norm initial, final = 0.00244549 5.341e-12 Force max component initial, final = 0.00239701 3.08044e-12 Final line search alpha, max atom move = 1 3.08044e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42203 | 0.42203 | 0.42203 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01314 | 0.01314 | 0.01314 | 0.0 | 2.74 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.10 Other | | 0.04304 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7959 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7959 -389.38583 -389.38583 -0.69479265 0.18405537 -0.27456638 -1.9938669 -389.38583 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7959 -389.38583 -389.38583 -0.69479265 0.18405537 -0.27456638 -1.9938669 -389.38583 0 8000 -389.38583 -389.38583 0.20518118 0.14538456 0.072138328 0.39802065 -389.38583 0 8086 -389.38583 -389.38583 0.0083875702 -0.00031511453 0.012802871 0.012674954 -389.38583 0 Loop time of 0.134161 on 1 procs for 127 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 = -389.38582825 -389.385828272 -389.385828272 Force two-norm initial, final = 0.00245191 2.17932e-05 Force max component initial, final = 0.00240389 1.54357e-05 Final line search alpha, max atom move = 1 1.54357e-05 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11815 | 0.11815 | 0.11815 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036147 | 0.0036147 | 0.0036147 | 0.0 | 2.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.10 Other | | 0.01225 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 8086 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8086 -389.38583 -389.38583 0.35613401 -0.092020672 0.15007312 1.0103496 -389.38583 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8086 -389.38583 -389.38583 0.35613401 -0.092020672 0.15007312 1.0103496 -389.38583 0 8100 -389.38583 -389.38583 -0.34857842 -0.32318484 -0.37857102 -0.3439794 -389.38583 0 8200 -389.38583 -389.38583 -0.00037891737 2.6128899e-05 -0.00048414499 -0.00067873601 -389.38583 0 8300 -389.38583 -389.38583 -1.1215447e-06 -1.5945118e-06 -1.0075785e-06 -7.6254392e-07 -389.38583 0 8373 -389.38583 -389.38583 -4.246226e-08 -4.2202399e-08 -3.6305742e-08 -4.887864e-08 -389.38583 0 Loop time of 0.288291 on 1 procs for 287 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385827974 -389.38582798 -389.38582798 Force two-norm initial, final = 0.00124394 9.68934e-11 Force max component initial, final = 0.00121812 5.89301e-11 Final line search alpha, max atom move = 1 5.89301e-11 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25447 | 0.25447 | 0.25447 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078976 | 0.0078976 | 0.0078976 | 0.0 | 2.74 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.10 Other | | 0.02559 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 8373 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8373 -389.38583 -389.38583 0.34700843 -0.092410744 0.13719214 0.9962439 -389.38583 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8373 -389.38583 -389.38583 0.34700843 -0.092410744 0.13719214 0.9962439 -389.38583 0 8400 -389.38583 -389.38583 -2.9577055e-06 0.076984728 -0.0025289326 -0.074464668 -389.38583 0 8500 -389.38583 -389.38583 -4.2991818e-06 -0.00043828646 8.1550343e-05 0.00034383857 -389.38583 0 8520 -389.38583 -389.38583 -0.00034828825 -0.00029505879 -0.00029572339 -0.00045408257 -389.38583 0 Loop time of 0.13315 on 1 procs for 147 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 = -389.38582789 -389.385827896 -389.385827896 Force two-norm initial, final = 0.00122517 7.47164e-07 Force max component initial, final = 0.00120111 5.47461e-07 Final line search alpha, max atom move = 1 5.47461e-07 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11771 | 0.11771 | 0.11771 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036533 | 0.0036533 | 0.0036533 | 0.0 | 2.74 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.10 Other | | 0.0116 | | | 8.72 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: 19518 ave 19518 max 19518 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 : 8520 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8520 -389.38583 -389.38583 0.345895 -0.093500495 0.13681622 0.99436928 -389.38583 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8520 -389.38583 -389.38583 0.345895 -0.093500495 0.13681622 0.99436928 -389.38583 0 8600 -389.38583 -389.38583 -0.00064426364 -1.7981717e-05 -0.00068087308 -0.0012339361 -389.38583 0 8700 -389.38583 -389.38583 2.5526717e-06 -2.0303766e-05 2.8520676e-06 2.5109713e-05 -389.38583 0 8800 -389.38583 -389.38583 6.8487786e-08 2.8803352e-07 -4.8069337e-09 -7.7763233e-08 -389.38583 0 8858 -389.38583 -389.38583 -6.703123e-09 -9.4106896e-09 -4.5704727e-09 -6.1282068e-09 -389.38583 0 Loop time of 0.314854 on 1 procs for 338 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 = -389.385828014 -389.385828019 -389.385828019 Force two-norm initial, final = 0.00122302 2.11461e-11 Force max component initial, final = 0.00119886 1.1346e-11 Final line search alpha, max atom move = 1 1.1346e-11 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27831 | 0.27831 | 0.27831 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086298 | 0.0086298 | 0.0086298 | 0.0 | 2.74 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.10 Other | | 0.02755 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8858 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8858 -389.38583 -389.38583 -0.17302793 0.046696343 -0.068557928 -0.49722222 -389.38583 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8858 -389.38583 -389.38583 -0.17302793 0.046696343 -0.068557928 -0.49722222 -389.38583 0 8900 -389.38583 -389.38583 -0.002503972 -0.00054786703 -0.0024727235 -0.0044913256 -389.38583 0 9000 -389.38583 -389.38583 -9.3100076e-05 -0.00016805147 1.7071246e-05 -0.00012832 -389.38583 0 9100 -389.38583 -389.38583 -1.0125304e-07 -3.0273037e-07 9.037245e-07 -9.0475325e-07 -389.38583 0 9192 -389.38583 -389.38583 1.1013513e-09 3.4262841e-09 1.8213511e-09 -1.9435812e-09 -389.38583 0 Loop time of 0.340988 on 1 procs for 334 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38582793 -389.385827932 -389.385827932 Force two-norm initial, final = 0.000611576 8.51519e-12 Force max component initial, final = 0.000599473 4.13088e-12 Final line search alpha, max atom move = 1 4.13088e-12 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30059 | 0.30059 | 0.30059 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093079 | 0.0093079 | 0.0093079 | 0.0 | 2.73 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.11 Other | | 0.03067 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9192 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9192 -389.38583 -389.38583 -0.17322553 0.046493421 -0.068579745 -0.49759025 -389.38583 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9192 -389.38583 -389.38583 -0.17322553 0.046493421 -0.068579745 -0.49759025 -389.38583 0 9200 -389.38583 -389.38583 -0.016622909 -0.037503343 -0.013389928 0.0010245444 -389.38583 0 9300 -389.38583 -389.38583 -8.2345745e-05 0.0001860548 -9.9035331e-05 -0.00033405671 -389.38583 0 9400 -389.38583 -389.38583 -1.1465518e-06 3.1202846e-06 -1.4154713e-06 -5.1444687e-06 -389.38583 0 9436 -389.38583 -389.38583 -6.2502345e-07 -5.0079214e-07 -6.8635854e-07 -6.8791966e-07 -389.38583 0 Loop time of 0.237029 on 1 procs for 244 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 = -389.385827895 -389.385827896 -389.385827896 Force two-norm initial, final = 0.000611989 1.37678e-09 Force max component initial, final = 0.000599917 8.29387e-10 Final line search alpha, max atom move = 1 8.29387e-10 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20925 | 0.20925 | 0.20925 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00653 | 0.00653 | 0.00653 | 0.0 | 2.75 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.11 Other | | 0.02094 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9436 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9436 -389.38583 -389.38583 -0.17341531 0.046295713 -0.068600041 -0.49794159 -389.38583 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9436 -389.38583 -389.38583 -0.17341531 0.046295713 -0.068600041 -0.49794159 -389.38583 0 9500 -389.38583 -389.38583 -0.00017861117 -0.0002580395 -0.00011689222 -0.00016090178 -389.38583 0 9600 -389.38583 -389.38583 -7.5330446e-06 -3.7867084e-05 -1.5682444e-05 3.0950394e-05 -389.38583 0 9700 -389.38583 -389.38583 -1.3656075e-07 -3.7966918e-07 1.67466e-07 -1.9747906e-07 -389.38583 0 9800 -389.38583 -389.38583 -2.2400237e-09 -7.9549652e-10 -2.7421432e-09 -3.1824314e-09 -389.38583 0 9810 -389.38583 -389.38583 -7.4856348e-10 1.7082294e-10 -1.6143986e-09 -8.0211481e-10 -389.38583 0 Loop time of 0.371234 on 1 procs for 374 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 = -389.385827911 -389.385827912 -389.385827912 Force two-norm initial, final = 0.000612383 2.52208e-12 Force max component initial, final = 0.00060034 1.94639e-12 Final line search alpha, max atom move = 1 1.94639e-12 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32659 | 0.32659 | 0.32659 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010172 | 0.010172 | 0.010172 | 0.0 | 2.74 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.10 Other | | 0.03403 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 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 : 9810 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9810 -389.38583 -389.38583 0.086730088 -0.023124796 0.034298862 0.2490162 -389.38583 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9810 -389.38583 -389.38583 0.086730088 -0.023124796 0.034298862 0.2490162 -389.38583 0 9900 -389.38583 -389.38583 0.00012923148 -0.00033491581 0.00028314738 0.00043946288 -389.38583 0 10000 -389.38583 -389.38583 -3.3078785e-06 -3.5426449e-06 -3.0315424e-06 -3.3494482e-06 -389.38583 0 10100 -389.38583 -389.38583 -1.9085463e-10 -5.9149825e-10 7.9592446e-10 -7.769901e-10 -389.38583 0 10109 -389.38583 -389.38583 -4.4720843e-10 9.2791104e-10 -4.1286073e-09 1.859071e-09 -389.38583 0 Loop time of 0.304655 on 1 procs for 299 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385827897 -389.385827897 -389.385827897 Force two-norm initial, final = 0.000306242 6.14315e-12 Force max component initial, final = 0.000300225 4.97763e-12 Final line search alpha, max atom move = 1 4.97763e-12 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26833 | 0.26833 | 0.26833 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082653 | 0.0082653 | 0.0082653 | 0.0 | 2.71 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.10 Other | | 0.02766 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10109 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10109 -389.38583 -389.38583 0.086682096 -0.023175275 0.034293891 0.24892767 -389.38583 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10109 -389.38583 -389.38583 0.086682096 -0.023175275 0.034293891 0.24892767 -389.38583 0 10200 -389.38583 -389.38583 -0.00027539781 -0.00037202196 -0.00024115469 -0.00021301678 -389.38583 0 10300 -389.38583 -389.38583 -8.2607871e-09 7.5208967e-08 1.9950744e-07 -2.9949877e-07 -389.38583 0 10400 -389.38583 -389.38583 3.7204768e-09 1.0386489e-08 -8.0638684e-09 8.8388099e-09 -389.38583 0 10455 -389.38583 -389.38583 -3.2549092e-09 1.6338474e-08 -1.813591e-08 -7.9672916e-09 -389.38583 0 Loop time of 0.320224 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 = -389.385827896 -389.385827896 -389.385827896 Force two-norm initial, final = 0.000306143 3.30458e-11 Force max component initial, final = 0.000300118 2.18655e-11 Final line search alpha, max atom move = 1 2.18655e-11 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28272 | 0.28272 | 0.28272 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087347 | 0.0087347 | 0.0087347 | 0.0 | 2.73 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.11 Other | | 0.02837 | | | 8.86 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: 19518 ave 19518 max 19518 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: 0:00:10 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.01481 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, 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 -388.82662 -388.82662 1769.8082 666.85215 666.85215 3975.7202 -388.82662 0 100 -389.45292 -389.45292 -208.11503 -354.11731 -348.18666 77.958893 -389.45292 0 200 -389.46818 -389.46818 -5.0871142 -4.2936124 -5.4167612 -5.5509689 -389.46818 0 300 -389.46883 -389.46883 -3.5223618 -40.064069 -11.505535 41.002519 -389.46883 0 400 -389.4689 -389.4689 0.15635793 0.21382713 -0.4157772 0.67102386 -389.4689 0 500 -389.4689 -389.4689 -0.38902424 0.32082545 -1.1277203 -0.36017792 -389.4689 0 600 -389.4689 -389.4689 -0.063701555 -0.10177112 0.17264233 -0.26197588 -389.4689 0 700 -389.4689 -389.4689 -0.050839548 -0.19230781 -0.053438241 0.093227403 -389.4689 0 800 -389.4689 -389.4689 -0.010081597 -0.0070843616 -0.015733655 -0.0074267749 -389.4689 0 900 -389.4689 -389.4689 -2.8483071e-05 0.00026279251 0.00014550018 -0.00049374191 -389.4689 0 978 -389.4689 -389.4689 2.2264976e-06 1.3930809e-06 5.6714461e-06 -3.8503423e-07 -389.4689 0 Loop time of 1.08505 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.826622767 -389.468900896 -389.468900896 Force two-norm initial, final = 5.31479 7.97501e-09 Force max component initial, final = 4.78045 6.85249e-09 Final line search alpha, max atom move = 1 6.85249e-09 Iterations, force evaluations = 978 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83825 | 0.83825 | 0.83825 | 0.0 | 77.25 Neigh | 0.12405 | 0.12405 | 0.12405 | 0.0 | 11.43 Comm | 0.03619 | 0.03619 | 0.03619 | 0.0 | 3.34 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08638 | | | 7.96 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: 19561 ave 19561 max 19561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19561 Ave neighs/atom = 168.629 Neighbor list builds = 267 Dangerous builds = 191 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978 -389.20712 -389.20712 -1081.2449 -902.49901 -882.72743 -1458.5083 -389.20712 0 1000 -389.5508 -389.5508 -376.19578 -384.23231 -494.53314 -249.82189 -389.5508 0 1100 -389.63708 -389.63708 -74.543631 -46.450324 -114.11988 -63.06069 -389.63708 0 1200 -389.64688 -389.64688 20.114992 -72.318722 90.38788 42.275817 -389.64688 0 1300 -389.64867 -389.64867 -32.126687 -33.651038 -39.814183 -22.914839 -389.64867 0 1400 -389.64973 -389.64973 -1.5767095 -5.3837282 2.1907501 -1.5371505 -389.64973 0 1500 -389.64981 -389.64981 -2.490152 -7.0385285 2.0308436 -2.4627711 -389.64981 0 1600 -389.64983 -389.64983 1.3578324 2.0264115 1.0511438 0.99594179 -389.64983 0 1700 -389.64985 -389.64985 1.5815125 1.6059303 1.547778 1.5908291 -389.64985 0 1800 -389.64986 -389.64986 0.49213762 0.70035487 0.40722957 0.36882841 -389.64986 0 1900 -389.64986 -389.64986 0.18716511 0.17388174 0.15191204 0.23570156 -389.64986 0 2000 -389.64986 -389.64986 0.33042987 0.089143644 0.56588497 0.336261 -389.64986 0 2100 -389.64986 -389.64986 0.0023876038 0.012389262 0.0039975537 -0.0092240046 -389.64986 0 2200 -389.64986 -389.64986 -0.19559181 -0.2001085 -0.16865445 -0.21801249 -389.64986 0 2300 -389.64986 -389.64986 -0.00012794166 0.012322991 -0.0036261184 -0.0090806971 -389.64986 0 2400 -389.64986 -389.64986 3.7911556e-05 3.6451658e-05 4.0944595e-05 3.6338415e-05 -389.64986 0 2500 -389.64986 -389.64986 1.2802247e-06 8.6540723e-07 3.320435e-06 -3.4516814e-07 -389.64986 0 2600 -389.64986 -389.64986 -1.7761793e-06 -1.7320113e-06 -1.5260795e-06 -2.0704471e-06 -389.64986 0 2700 -389.64986 -389.64986 1.0481285e-09 -3.3616289e-09 -1.630599e-09 8.1366135e-09 -389.64986 0 2800 -389.64986 -389.64986 7.1980231e-09 1.0717546e-08 1.8013912e-08 -7.1373885e-09 -389.64986 0 2900 -389.64986 -389.64986 3.3015236e-09 3.4407899e-09 1.9364149e-09 4.5273662e-09 -389.64986 0 2912 -389.64986 -389.64986 4.7879995e-09 4.5010711e-09 2.2890393e-09 7.5738881e-09 -389.64986 0 Loop time of 2.04827 on 1 procs for 1934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207123804 -389.649855614 -389.649855614 Force two-norm initial, final = 2.49455 1.16349e-11 Force max component initial, final = 1.76163 9.14613e-12 Final line search alpha, max atom move = 1 9.14613e-12 Iterations, force evaluations = 1934 3867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6656 | 1.6656 | 1.6656 | 0.0 | 81.32 Neigh | 0.15054 | 0.15054 | 0.15054 | 0.0 | 7.35 Comm | 0.064203 | 0.064203 | 0.064203 | 0.0 | 3.13 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1675 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 328 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2912 -389.39612 -389.39612 1115.8348 203.84087 203.3901 2940.2735 -389.39612 0 3000 -389.44981 -389.44981 49.176863 152.45029 -69.298789 64.379092 -389.44981 0 3100 -389.45017 -389.45017 6.361451 3.549572 8.3301499 7.2046311 -389.45017 0 3200 -389.4502 -389.4502 -2.6069832 -4.3303766 -4.4277143 0.93714137 -389.4502 0 3300 -389.4502 -389.4502 0.81179695 0.83828362 0.77598219 0.82112504 -389.4502 0 3400 -389.4502 -389.4502 0.0019993415 -0.0096987837 -0.0021877548 0.017884563 -389.4502 0 3500 -389.4502 -389.4502 -1.7214658e-05 5.6592818e-05 2.0954825e-05 -0.00012919162 -389.4502 0 3600 -389.4502 -389.4502 -1.7553356e-07 -7.1470709e-07 4.0315572e-08 1.4779084e-07 -389.4502 0 3700 -389.4502 -389.4502 -2.7756355e-08 -3.5967454e-08 -3.0264768e-08 -1.7036844e-08 -389.4502 0 3754 -389.4502 -389.4502 -1.0289805e-09 -1.3062945e-09 -7.7441889e-10 -1.006228e-09 -389.4502 0 Loop time of 0.883311 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 = -389.396116778 -389.450204747 -389.450204747 Force two-norm initial, final = 3.57567 2.47548e-12 Force max component initial, final = 3.53852 1.5763e-12 Final line search alpha, max atom move = 1 1.5763e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71937 | 0.71937 | 0.71937 | 0.0 | 81.44 Neigh | 0.063601 | 0.063601 | 0.063601 | 0.0 | 7.20 Comm | 0.027126 | 0.027126 | 0.027126 | 0.0 | 3.07 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.09 Other | | 0.07228 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 147 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3754 -389.28873 -389.28873 383.84132 351.19971 168.54026 631.784 -389.28873 0 3800 -389.30097 -389.30097 -16.260829 -19.513803 -9.9617902 -19.306894 -389.30097 0 3900 -389.30132 -389.30132 -4.7140963 -3.2019013 -7.0591995 -3.8811881 -389.30132 0 4000 -389.30132 -389.30132 -0.47868465 -1.0746607 -0.71190494 0.35051169 -389.30132 0 4100 -389.30132 -389.30132 0.020834361 0.01516695 0.027331111 0.020005023 -389.30132 0 4200 -389.30132 -389.30132 -2.3364129e-05 -3.4260126e-05 -2.2069672e-05 -1.3762588e-05 -389.30132 0 4262 -389.30132 -389.30132 -7.3356558e-08 3.84468e-07 5.1337608e-07 -1.1179137e-06 -389.30132 0 Loop time of 0.553751 on 1 procs for 508 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 = -389.288730475 -389.301324891 -389.301324891 Force two-norm initial, final = 0.952217 2.74012e-09 Force max component initial, final = 0.761751 1.34777e-09 Final line search alpha, max atom move = 1 1.34777e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44592 | 0.44592 | 0.44592 | 0.0 | 80.53 Neigh | 0.045174 | 0.045174 | 0.045174 | 0.0 | 8.16 Comm | 0.017075 | 0.017075 | 0.017075 | 0.0 | 3.08 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.09 Other | | 0.04499 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4262 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4262 -389.30122 -389.30122 -0.21607259 -0.53279525 -0.14506156 0.02963904 -389.30122 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4262 -389.30122 -389.30122 -0.21607259 -0.53279525 -0.14506156 0.02963904 -389.30122 0 4300 -389.30122 -389.30122 -0.1867723 -0.14524745 -0.22193715 -0.19313231 -389.30122 0 4400 -389.30122 -389.30122 0.0010213631 0.015640759 -0.0056946719 -0.0068819977 -389.30122 0 4500 -389.30122 -389.30122 -1.1681248e-06 2.2494054e-05 -5.7537462e-06 -2.0244683e-05 -389.30122 0 4600 -389.30122 -389.30122 -1.1010016e-06 1.4539067e-05 3.6829783e-05 -5.4671855e-05 -389.30122 0 4700 -389.30122 -389.30122 -2.6901986e-08 1.8266992e-07 -2.0596301e-07 -5.7412868e-08 -389.30122 0 4743 -389.30122 -389.30122 -4.5904708e-09 7.1516983e-10 -2.9791457e-09 -1.1507436e-08 -389.30122 0 Loop time of 0.463359 on 1 procs for 481 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 = -389.301217057 -389.301218076 -389.301218076 Force two-norm initial, final = 0.00302243 1.76016e-11 Force max component initial, final = 0.000752009 1.38826e-11 Final line search alpha, max atom move = 1 1.38826e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40937 | 0.40937 | 0.40937 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013149 | 0.013149 | 0.013149 | 0.0 | 2.84 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.10 Other | | 0.04028 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4743 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4743 -389.30117 -389.30117 -0.385987 -0.73033486 -0.17955748 -0.24806865 -389.30117 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4743 -389.30117 -389.30117 -0.385987 -0.73033486 -0.17955748 -0.24806865 -389.30117 0 4800 -389.30117 -389.30117 0.017200673 0.012180051 0.029309819 0.010112149 -389.30117 0 4900 -389.30117 -389.30117 0.00044037769 -0.0011414759 0.0020598153 0.0004027937 -389.30117 0 4997 -389.30117 -389.30117 -0.00010121955 -5.1197017e-05 -0.00013965706 -0.00011280456 -389.30117 0 Loop time of 0.242466 on 1 procs for 254 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 = -389.301166471 -389.30116749 -389.30116749 Force two-norm initial, final = 0.00310199 4.25014e-07 Force max component initial, final = 0.000881081 1.68483e-07 Final line search alpha, max atom move = 1 1.68483e-07 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21451 | 0.21451 | 0.21451 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066383 | 0.0066383 | 0.0066383 | 0.0 | 2.74 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.09 Other | | 0.02104 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4997 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4997 -389.30117 -389.30117 -0.55476669 -0.92621111 -0.21359166 -0.52449729 -389.30117 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4997 -389.30117 -389.30117 -0.55476669 -0.92621111 -0.21359166 -0.52449729 -389.30117 0 5000 -389.30117 -389.30117 2.5943061 3.3651816 1.292575 3.1251618 -389.30117 0 5100 -389.30117 -389.30117 0.0076831913 0.0023726321 0.01123327 0.0094436721 -389.30117 0 5126 -389.30117 -389.30117 0.0017260346 0.0012041744 0.0020372751 0.0019366544 -389.30117 0 Loop time of 0.129775 on 1 procs for 129 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 = -389.301172088 -389.301173111 -389.301173111 Force two-norm initial, final = 0.00323509 4.7409e-06 Force max component initial, final = 0.00111739 2.45777e-06 Final line search alpha, max atom move = 1 2.45777e-06 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11451 | 0.11451 | 0.11451 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035059 | 0.0035059 | 0.0035059 | 0.0 | 2.70 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.10 Other | | 0.0116 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5126 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5126 -389.30116 -389.30116 0.29969817 0.48656684 0.11242583 0.30010186 -389.30116 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5126 -389.30116 -389.30116 0.29969817 0.48656684 0.11242583 0.30010186 -389.30116 0 5200 -389.30116 -389.30116 -0.015002867 -0.015578931 -0.015820535 -0.013609135 -389.30116 0 5300 -389.30116 -389.30116 -2.326374e-05 2.3446606e-05 -1.1128202e-05 -8.2109626e-05 -389.30116 0 5400 -389.30116 -389.30116 1.7073684e-07 2.2826205e-06 -3.6357808e-07 -1.4068319e-06 -389.30116 0 5500 -389.30116 -389.30116 -4.1208379e-08 3.6598046e-07 -2.4522595e-07 -2.4437965e-07 -389.30116 0 5600 -389.30116 -389.30116 3.544945e-09 1.5204305e-08 -8.9035701e-09 4.3340999e-09 -389.30116 0 5665 -389.30116 -389.30116 5.358561e-09 2.3744201e-09 1.0350842e-08 3.3504204e-09 -389.30116 0 Loop time of 0.523758 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163021 -389.301163277 -389.301163277 Force two-norm initial, final = 0.0016392 1.51492e-11 Force max component initial, final = 0.000586996 1.24873e-11 Final line search alpha, max atom move = 1 1.24873e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46297 | 0.46297 | 0.46297 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01422 | 0.01422 | 0.01422 | 0.0 | 2.71 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.09 Other | | 0.04599 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5665 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5665 -389.30117 -389.30117 0.25569262 0.43641117 0.10185652 0.22881016 -389.30117 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5665 -389.30117 -389.30117 0.25569262 0.43641117 0.10185652 0.22881016 -389.30117 0 5700 -389.30117 -389.30117 0.00090963527 -0.011935141 -0.017230911 0.031894958 -389.30117 0 5800 -389.30117 -389.30117 -5.9252529e-06 -9.4501431e-05 -5.7800511e-05 0.00013452618 -389.30117 0 5900 -389.30117 -389.30117 -0.00013138382 -0.00013436336 -0.00013946731 -0.00012032078 -389.30117 0 6000 -389.30117 -389.30117 -9.3751815e-07 -6.1920998e-07 -1.3365212e-06 -8.5682333e-07 -389.30117 0 6100 -389.30117 -389.30117 -1.0378345e-07 -9.6519484e-08 -1.536069e-07 -6.1223958e-08 -389.30117 0 6111 -389.30117 -389.30117 1.8780418e-09 1.2577273e-08 -5.1042008e-09 -1.8389464e-09 -389.30117 0 Loop time of 0.441819 on 1 procs for 446 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 = -389.301167234 -389.30116749 -389.30116749 Force two-norm initial, final = 0.00159794 2.55968e-11 Force max component initial, final = 0.000526488 1.51733e-11 Final line search alpha, max atom move = 1 1.51733e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38989 | 0.38989 | 0.38989 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012046 | 0.012046 | 0.012046 | 0.0 | 2.73 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.10 Other | | 0.03933 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6111 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6111 -389.30116 -389.30116 -0.12260096 -0.21229908 -0.049997102 -0.10550671 -389.30116 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6111 -389.30116 -389.30116 -0.12260096 -0.21229908 -0.049997102 -0.10550671 -389.30116 0 6200 -389.30116 -389.30116 -0.00026624512 -0.0001456326 -0.0019370429 0.0012839402 -389.30116 0 6300 -389.30116 -389.30116 -1.1326696e-05 -1.0109095e-05 -1.9041424e-05 -4.8295684e-06 -389.30116 0 6400 -389.30116 -389.30116 4.5283861e-09 1.5153275e-08 -4.5126913e-08 4.3558796e-08 -389.30116 0 6500 -389.30116 -389.30116 -3.4025782e-08 -2.7186647e-08 -1.5963225e-08 -5.8927473e-08 -389.30116 0 6599 -389.30116 -389.30116 4.5936811e-10 1.4567062e-09 -1.006741e-09 9.281392e-10 -389.30116 0 Loop time of 0.468185 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163563 -389.301163627 -389.301163627 Force two-norm initial, final = 0.000794519 3.29321e-12 Force max component initial, final = 0.000256119 1.75738e-12 Final line search alpha, max atom move = 1 1.75738e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41406 | 0.41406 | 0.41406 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012627 | 0.012627 | 0.012627 | 0.0 | 2.70 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.11 Other | | 0.0409 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6599 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6599 -389.30116 -389.30116 -0.133366 -0.22521423 -0.052152467 -0.12273129 -389.30116 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6599 -389.30116 -389.30116 -0.133366 -0.22521423 -0.052152467 -0.12273129 -389.30116 0 6600 -389.30116 -389.30116 0.88708849 0.98513722 0.82081326 0.855315 -389.30116 0 6700 -389.30116 -389.30116 0.0032229619 0.0073456165 -0.010272115 0.012595384 -389.30116 0 6800 -389.30116 -389.30116 -8.7398924e-06 -8.5527534e-06 -9.9480063e-06 -7.7189175e-06 -389.30116 0 6900 -389.30116 -389.30116 6.1387117e-09 -7.8271122e-09 5.6786018e-08 -3.0542771e-08 -389.30116 0 7000 -389.30116 -389.30116 -3.046931e-08 -7.0070737e-08 -3.8892341e-08 1.7555148e-08 -389.30116 0 7026 -389.30116 -389.30116 -1.4673614e-08 -2.7030693e-08 -2.3516766e-08 6.5266152e-09 -389.30116 0 Loop time of 0.410352 on 1 procs for 427 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 = -389.301163213 -389.301163277 -389.301163277 Force two-norm initial, final = 0.000803912 4.47537e-11 Force max component initial, final = 0.0002717 3.261e-11 Final line search alpha, max atom move = 1 3.261e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36246 | 0.36246 | 0.36246 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011146 | 0.011146 | 0.011146 | 0.0 | 2.72 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.10 Other | | 0.03623 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7026 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7026 -389.30117 -389.30117 -0.14359192 -0.2367178 -0.054226977 -0.13983099 -389.30117 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7026 -389.30117 -389.30117 -0.14359192 -0.2367178 -0.054226977 -0.13983099 -389.30117 0 7100 -389.30117 -389.30117 0.024877447 0.025384449 0.030259263 0.018988628 -389.30117 0 7200 -389.30117 -389.30117 0.0016993116 0.0010871895 0.001725267 0.0022854784 -389.30117 0 7300 -389.30117 -389.30117 -0.00050100101 -0.0015532162 -0.00032160121 0.00037181439 -389.30117 0 7400 -389.30117 -389.30117 9.5949906e-08 7.8280353e-07 6.1879976e-07 -1.1137536e-06 -389.30117 0 7500 -389.30117 -389.30117 6.2778645e-09 -3.4522186e-08 -9.8872478e-09 6.3243027e-08 -389.30117 0 7600 -389.30117 -389.30117 5.8184704e-09 7.2719118e-09 4.3570508e-09 5.8264485e-09 -389.30117 0 7612 -389.30117 -389.30117 -8.1232136e-10 1.6960577e-09 -2.0422119e-09 -2.0908099e-09 -389.30117 0 Loop time of 0.57473 on 1 procs for 586 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 = -389.301166375 -389.301166439 -389.301166439 Force two-norm initial, final = 0.000813468 4.84321e-12 Force max component initial, final = 0.000285577 2.52236e-12 Final line search alpha, max atom move = 1 2.52236e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50777 | 0.50777 | 0.50777 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015628 | 0.015628 | 0.015628 | 0.0 | 2.72 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.09 Other | | 0.05068 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7612 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7612 -389.30116 -389.30116 0.073068715 0.11967186 0.027350961 0.072183323 -389.30116 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7612 -389.30116 -389.30116 0.073068715 0.11967186 0.027350961 0.072183323 -389.30116 0 7700 -389.30116 -389.30116 -0.00010988147 2.6739418e-06 -0.00044995117 0.00011763283 -389.30116 0 7728 -389.30116 -389.30116 -0.0097474544 -0.0051783218 -0.011119973 -0.012944068 -389.30116 0 Loop time of 0.112776 on 1 procs for 116 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 = -389.301164403 -389.301164419 -389.301164419 Force two-norm initial, final = 0.000407966 2.15614e-05 Force max component initial, final = 0.000144373 1.56158e-05 Final line search alpha, max atom move = 1 1.56158e-05 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099666 | 0.099666 | 0.099666 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030363 | 0.0030363 | 0.0030363 | 0.0 | 2.69 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.09 Other | | 0.009954 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7728 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7728 -389.30116 -389.30116 0.060734644 0.1115956 0.015691228 0.054917106 -389.30116 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7728 -389.30116 -389.30116 0.060734644 0.1115956 0.015691228 0.054917106 -389.30116 0 7800 -389.30116 -389.30116 0.00038692869 0.020867494 -0.0071048741 -0.012601834 -389.30116 0 7900 -389.30116 -389.30116 5.7129955e-05 8.8621086e-05 6.0365236e-05 2.2403543e-05 -389.30116 0 8000 -389.30116 -389.30116 3.2475613e-08 -1.1017107e-08 -2.2297332e-08 1.3074128e-07 -389.30116 0 8100 -389.30116 -389.30116 -8.3037359e-08 -8.2295566e-08 -7.7811463e-08 -8.9005048e-08 -389.30116 0 8140 -389.30116 -389.30116 -4.6669974e-09 -5.9208486e-09 -9.1285211e-09 1.0483773e-09 -389.30116 0 Loop time of 0.416122 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163261 -389.301163277 -389.301163277 Force two-norm initial, final = 0.000399702 1.49831e-11 Force max component initial, final = 0.000134629 1.10127e-11 Final line search alpha, max atom move = 1 1.10127e-11 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36732 | 0.36732 | 0.36732 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011306 | 0.011306 | 0.011306 | 0.0 | 2.72 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.10 Other | | 0.03701 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8140 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8140 -389.30116 -389.30116 0.0679996 0.11410685 0.026305193 0.06358676 -389.30116 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8140 -389.30116 -389.30116 0.0679996 0.11410685 0.026305193 0.06358676 -389.30116 0 8200 -389.30116 -389.30116 0.015053384 0.017606028 0.015527752 0.012026371 -389.30116 0 8300 -389.30116 -389.30116 -1.0884714e-05 6.2153343e-06 0.00010869199 -0.00014756147 -389.30116 0 8368 -389.30116 -389.30116 -8.4654997e-06 -2.2718155e-05 1.1663321e-06 -3.8446765e-06 -389.30116 0 Loop time of 0.222112 on 1 procs for 228 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 = -389.301162997 -389.301163013 -389.301163013 Force two-norm initial, final = 0.000403169 2.81346e-08 Force max component initial, final = 0.000137659 2.74073e-08 Final line search alpha, max atom move = 1 2.74073e-08 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19649 | 0.19649 | 0.19649 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060308 | 0.0060308 | 0.0060308 | 0.0 | 2.72 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.09 Other | | 0.01936 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8368 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8368 -389.30116 -389.30116 0.065302369 0.11080449 0.025778321 0.059324296 -389.30116 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8368 -389.30116 -389.30116 0.065302369 0.11080449 0.025778321 0.059324296 -389.30116 0 8400 -389.30116 -389.30116 0.0003295195 -0.0026675029 0.0043792085 -0.00072314714 -389.30116 0 8500 -389.30116 -389.30116 -0.00027521962 1.34919e-05 -0.00031435931 -0.00052479145 -389.30116 0 8600 -389.30116 -389.30116 -2.6867749e-05 -3.8181388e-05 -8.4554462e-06 -3.3966412e-05 -389.30116 0 8700 -389.30116 -389.30116 -3.5631273e-07 -4.4008018e-07 -2.1679711e-07 -4.1206091e-07 -389.30116 0 8794 -389.30116 -389.30116 -3.2316847e-08 -9.479509e-09 -5.9637501e-08 -2.7833532e-08 -389.30116 0 Loop time of 0.402671 on 1 procs for 426 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 = -389.301163611 -389.301163627 -389.301163627 Force two-norm initial, final = 0.000400691 8.05278e-11 Force max component initial, final = 0.000133675 7.1947e-11 Final line search alpha, max atom move = 1 7.1947e-11 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35646 | 0.35646 | 0.35646 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010851 | 0.010851 | 0.010851 | 0.0 | 2.69 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.09 Other | | 0.03491 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8794 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8794 -389.30116 -389.30116 -0.032379512 -0.055150667 -0.012844841 -0.029143028 -389.30116 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8794 -389.30116 -389.30116 -0.032379512 -0.055150667 -0.012844841 -0.029143028 -389.30116 0 8800 -389.30116 -389.30116 -0.0047692493 -0.040407515 0.024821526 0.0012782403 -389.30116 0 8900 -389.30116 -389.30116 -0.0028523828 -0.0025343488 -0.003751403 -0.0022713965 -389.30116 0 9000 -389.30116 -389.30116 -1.13041e-06 -8.5508369e-07 -1.3407392e-06 -1.195407e-06 -389.30116 0 9100 -389.30116 -389.30116 1.0918684e-08 -3.1849106e-08 7.9183783e-09 5.668678e-08 -389.30116 0 9150 -389.30116 -389.30116 -2.3684112e-09 -8.1986363e-11 -1.6221788e-09 -5.4010686e-09 -389.30116 0 Loop time of 0.333234 on 1 procs for 356 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 = -389.301163207 -389.301163211 -389.301163211 Force two-norm initial, final = 0.000200113 7.22082e-12 Force max component initial, final = 6.6534e-05 6.51587e-12 Final line search alpha, max atom move = 1 6.51587e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29552 | 0.29552 | 0.29552 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008903 | 0.008903 | 0.008903 | 0.0 | 2.67 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.10 Other | | 0.02838 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9150 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9150 -389.30116 -389.30116 -0.032948123 -0.055747016 -0.012950135 -0.030147216 -389.30116 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9150 -389.30116 -389.30116 -0.032948123 -0.055747016 -0.012950135 -0.030147216 -389.30116 0 9200 -389.30116 -389.30116 -0.00012283242 -0.0013829602 0.00018546142 0.00082900152 -389.30116 0 9235 -389.30116 -389.30116 0.00040021137 0.00048014446 0.0006957806 2.4709033e-05 -389.30116 0 Loop time of 0.084204 on 1 procs for 85 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163009 -389.301163013 -389.301163013 Force two-norm initial, final = 0.00020061 1.34102e-06 Force max component initial, final = 6.72535e-05 8.39393e-07 Final line search alpha, max atom move = 1 8.39393e-07 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074469 | 0.074469 | 0.074469 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00226 | 0.00226 | 0.00226 | 0.0 | 2.68 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.10 Other | | 0.007371 | | | 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: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9235 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9235 -389.30116 -389.30116 -0.033277905 -0.056226248 -0.012397409 -0.031210057 -389.30116 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9235 -389.30116 -389.30116 -0.033277905 -0.056226248 -0.012397409 -0.031210057 -389.30116 0 9300 -389.30116 -389.30116 3.6679876e-05 -0.00016120584 0.00014017422 0.00013107124 -389.30116 0 9400 -389.30116 -389.30116 2.4352928e-06 2.3186335e-06 2.3158854e-06 2.6713596e-06 -389.30116 0 9500 -389.30116 -389.30116 -6.1731082e-08 -3.1938811e-09 4.2644362e-08 -2.2464373e-07 -389.30116 0 9599 -389.30116 -389.30116 -8.3161439e-09 -1.4010583e-08 -9.3037923e-09 -1.6340567e-09 -389.30116 0 Loop time of 0.362892 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 = -389.301163032 -389.301163036 -389.301163036 Force two-norm initial, final = 0.000200899 2.04923e-11 Force max component initial, final = 6.78316e-05 1.69024e-11 Final line search alpha, max atom move = 1 1.69024e-11 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32052 | 0.32052 | 0.32052 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099001 | 0.0099001 | 0.0099001 | 0.0 | 2.73 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.09 Other | | 0.03207 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9599 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9599 -389.30116 -389.30116 0.016934388 0.028475645 0.0065647222 0.015762798 -389.30116 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9599 -389.30116 -389.30116 0.016934388 0.028475645 0.0065647222 0.015762798 -389.30116 0 9600 -389.30116 -389.30116 -0.1095229 -0.1212652 -0.10149651 -0.10580699 -389.30116 0 9700 -389.30116 -389.30116 -1.0569884e-05 0.00049612375 -8.5584138e-05 -0.00044224926 -389.30116 0 9800 -389.30116 -389.30116 -2.4371482e-07 -3.8045736e-07 2.8965934e-07 -6.4034645e-07 -389.30116 0 9900 -389.30116 -389.30116 3.2604765e-08 1.279583e-08 4.0113298e-08 4.4905166e-08 -389.30116 0 10000 -389.30116 -389.30116 1.8231154e-09 -2.2192975e-09 3.2236863e-09 4.4649573e-09 -389.30116 0 10074 -389.30116 -389.30116 7.7387638e-11 -1.7671423e-10 1.5949072e-10 2.4938642e-10 -389.30116 0 Loop time of 0.470366 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 = -389.301162996 -389.301162997 -389.301162997 Force two-norm initial, final = 0.000100735 9.71864e-13 Force max component initial, final = 3.43531e-05 3.00861e-13 Final line search alpha, max atom move = 1 3.00861e-13 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4158 | 0.4158 | 0.4158 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012666 | 0.012666 | 0.012666 | 0.0 | 2.69 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.10 Other | | 0.04135 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10074 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10074 -389.30116 -389.30116 0.016740197 0.028212752 0.0065240372 0.015483801 -389.30116 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10074 -389.30116 -389.30116 0.016740197 0.028212752 0.0065240372 0.015483801 -389.30116 0 10100 -389.30116 -389.30116 8.0007499e-06 0.0024449857 -0.0035973724 0.001176389 -389.30116 0 10200 -389.30116 -389.30116 -2.0953072e-05 -2.1843659e-05 -2.3316089e-05 -1.7699469e-05 -389.30116 0 10287 -389.30116 -389.30116 3.5773355e-08 5.319715e-08 2.3325971e-08 3.0796942e-08 -389.30116 0 Loop time of 0.219898 on 1 procs for 213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163012 -389.301163013 -389.301163013 Force two-norm initial, final = 0.000100551 1.46177e-10 Force max component initial, final = 3.4036e-05 6.41773e-11 Final line search alpha, max atom move = 1 6.41773e-11 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19394 | 0.19394 | 0.19394 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059497 | 0.0059497 | 0.0059497 | 0.0 | 2.71 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.10 Other | | 0.01973 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10287 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10287 -389.30116 -389.30116 -0.0083463782 -0.014075795 -0.0032576708 -0.0077056683 -389.30116 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10287 -389.30116 -389.30116 -0.0083463782 -0.014075795 -0.0032576708 -0.0077056683 -389.30116 0 10300 -389.30116 -389.30116 -0.026916004 -0.025708325 -0.030436324 -0.024603362 -389.30116 0 10400 -389.30116 -389.30116 1.7510061e-08 2.2988113e-06 -1.1985246e-06 -1.0477564e-06 -389.30116 0 10474 -389.30116 -389.30116 4.937025e-07 4.670188e-07 5.6701154e-07 4.4707717e-07 -389.30116 0 Loop time of 0.174109 on 1 procs for 187 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 = -389.301162998 -389.301162998 -389.301162998 Force two-norm initial, final = 5.02535e-05 1.04153e-09 Force max component initial, final = 1.69811e-05 6.84045e-10 Final line search alpha, max atom move = 1 6.84045e-10 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15416 | 0.15416 | 0.15416 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047307 | 0.0047307 | 0.0047307 | 0.0 | 2.72 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.10 Other | | 0.01501 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10474 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10474 -389.30116 -389.30116 -0.0083941481 -0.014140944 -0.0032668795 -0.0077746206 -389.30116 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10474 -389.30116 -389.30116 -0.0083941481 -0.014140944 -0.0032668795 -0.0077746206 -389.30116 0 10500 -389.30116 -389.30116 -1.1513343e-05 0.00018377205 0.00014888896 -0.00036720104 -389.30116 0 10600 -389.30116 -389.30116 1.1459952e-07 1.3225256e-07 1.4830122e-07 6.3244781e-08 -389.30116 0 10700 -389.30116 -389.30116 -4.9799886e-08 -1.389614e-08 -4.67559e-08 -8.8747617e-08 -389.30116 0 10754 -389.30116 -389.30116 3.1907899e-08 3.4253742e-08 2.7062471e-08 3.4407485e-08 -389.30116 0 Loop time of 0.260274 on 1 procs for 280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301162997 -389.301162997 -389.301162997 Force two-norm initial, final = 5.02986e-05 6.7259e-11 Force max component initial, final = 1.70597e-05 4.15093e-11 Final line search alpha, max atom move = 1 4.15093e-11 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23069 | 0.23069 | 0.23069 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070298 | 0.0070298 | 0.0070298 | 0.0 | 2.70 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.10 Other | | 0.02224 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:10 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 ***********************************************************